Physical Sciences Division
Physical Sciences Division
Publications
2024
Ahmed R.A., K. Koirala, G. Lee, T. Li, Q. Zhao, Y. Fu, and L. Zhong, et al. 2024. Enhanced Electrochemical Performance of Disordered Rocksalt Cathodes in a Localized High-Concentration Electrolyte. Advanced Energy Materials 14, no. 27:Art. No. 2400722. PNNL-SA-194465. doi:10.1002/aenm.202400722Andana T., K.G. Rappe, F. Gao, and Y. Wang. 2024. Mitigated ammonium nitrate inhibition in SCR over Cu-SSZ-13 + Ce/Mn-oxide composite catalysts: insights from temperature-programmed desorption analysis. Catalysis Science & Technology 14, no. 8:2178-2191. PNNL-SA-194297. doi:10.1039/D4CY00062EAppel A.M., and J.Y. Yang. 2024. Maximum and Comparative Efficiency Calculations for Integrated Capture and Electrochemical Conversion CO2. ACS Energy Letters 9, no. 2:768-770. PNNL-SA-192746. doi:10.1021/acsenergylett.3c02489Arnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, K.H. Bhimani, E. Blalock, and B. Bos, et al. 2024. Exotic dark matter search with the Majorana Demonstrator. Physical Review Letters 132, no. 4:Art. No. 041001. PNNL-SA-173103. doi:10.1103/PhysRevLett.132.041001Arnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, K.H. Bhimani, E. Blalock, and B. Bos, et al. 2024. Search for charge non-conservation and Pauli exclusion principle violation with the Majorana Demonstrator. Nature Physics 20, no. 7:1078–1083. PNNL-SA-173089. doi:10.1038/s41567-024-02437-9Arteaga A.L., T.A. Arino, G.C. Moore, J. Bustos, M. Horton, K.A. Persson, and J. Li, et al. 2024. The Role of Alkalis in Orchestrating Uranyl-Peroxide Reactivity Leading to Direct Air Capture of Carbon Dioxide. Chemistry - A European Journal 30, no. 27:Art. No. e202301687. PNNL-SA-176781. doi:10.1002/chem.202301687Ballor J., J. Poplawsky, A. Devaraj, S. Misture, and C. Boehlert. 2024. Lattice parameter evolution during the ß-to-a and ß-to-w transformations of iron- and aluminum-modified Ti-11Cr(at.%). Crystals 14, no. 2:Art. No. 145. PNNL-SA-198723. doi:10.3390/cryst14020145Bard A.B., G.R. Feslted, A.S. Ganas, A. Pant, C. Gupta, Y. Chen, and E. Nakouzi, et al. 2024. Chemically Driven Multistep Crystallization in the Synthesis of Sodium Yttrium Fluoride Via a Porous, Electrochemically Active Intermediate. Journal of Physical Chemistry C 128, no. 31:13034–13044. PNNL-SA-167077. doi:10.1021/acs.jpcc.4c01281Bartels M.F., Q. Miller, R. Cao, N. Lahiri, J.E. Holliman, C.H. Stanfield, and H.T. Schaef. 2024. Parts-Per-Million Carbonate Mineral Quantification with Thermogravimetric Analysis-Mass Spectrometry. Analytical Chemistry 96, no. 11:4385–4393. PNNL-SA-189663. doi:10.1021/acs.analchem.3c03936Battu A., Q. Miller, R. Cao, A.T. Owen, and H.T. Schaef. 2024. 3D Quantification of Pore Networks and Anthropogenic Carbon Mineralization in Stacked Basalt Reservoirs. Environmental Science & Technology 58, no. 8:3747-3754. PNNL-SA-181590. doi:10.1021/acs.est.3c06163Boamah M.D., C.I. Pearce, D. Boglaienko, P. Chen, Z. Wang, X. Zhang, and K.M. Rosso. 2024. Laser-Induced Photoreduction of Iron (III) Oxide Nanoparticles Enhanced by the Presence of Organic Chromophores. Journal of Physical Chemistry C 128, no. 12:5215-5227. PNNL-SA-188440. doi:10.1021/acs.jpcc.4c00154Cai Y., X. Qi, J. Boese, Y. Zhao, B. Hellner, J. Chun, and C.J. Mundy, et al. 2024. Towards Predictive Control of Reversible Nanoparticle Assembly with Solid-Binding Proteins. Soft Matter 20, no. _:1935-1942. PNNL-SA-197750. doi:10.1039/d4sm00094cCai Z., B. Ouyang, H. Hau, T. Chen, R. Giovine, K. Koirala, and L. Li, et al. 2024. In situ formed partially disordered phases as earth-abundant Mn-rich cathode materials. Nature Energy 9, no. 1:27-36. PNNL-SA-182615. doi:10.1038/s41560-023-01375-9Candeago R., H. Wang, M. Nguyen, M. Doucet, V. Glezakou, J. Browning, and X. Su. 2024. Unraveling the Role of Solvation and Ion Valency on Redox-Mediated Electrosorption through in situ Neutron Reflectometry and Ab initio Molecular Dynamics. JACS Au 4, no. 3:919–929. PNNL-SA-187028. doi:10.1021/jacsau.3c00705Cao W., and X. Wang. 2024. Organic Molecules Mimic Alkali Metals Enabling Spontaneous Harpoon Reactions with Halogens. Chemistry - A European Journal 30, no. 20:Art. No. e202400038. PNNL-SA-193929. doi:10.1002/chem.202400038Chambers S.A., Z.H. Lim, J. Ngai, D. Biswas, and T. Lee. 2024. Probing the electronic properties of gap states near the surface of n - SrTiO 3 - d / i - Si (001) heterojunctions with high sensitivity. Physical Review Materials 8, no. 1:Art. No. 014602. PNNL-SA-191154. doi:10.1103/PhysRevMaterials.8.014602Chen C., D. Nguyen, S.J. Lee, N.A. Baker, A.S. Karakoti, L. Lauw, and C. Owen, et al. 2024. Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation. Journal of the American Chemical Society 146, no. 29:Art. No. 20009. PNNL-ACT-SA-10823. doi:10.1021/jacs.4c03849Chen P., Y. Zhu, R. Bergman, S. Xue, Y. Zhao, J.A. Laverne, and X. Guo, et al. 2024. Effects of Ionizing Radiation on the Thermodynamic Stability of Boehmite and Gibbsite. Journal of Physical Chemistry C 128, no. 18:3578-3587. PNNL-SA-193928. doi:10.1021/acs.jpcc.3c08456Chirila A., Y. Hu, J.C. Linehan, D.A. Dixon, and E.S. Wiedner. 2024. Thermodynamic and Kinetic Activity Descriptors for the Catalytic Hydrogenation of Ketones. Journal of the American Chemical Society 146, no. 10:6866-6879. PNNL-SA-193160. doi:10.1021/jacs.3c13876Cho H.M., and N.J. Henson. 2024. Analyze the Composition of Materials Through the Use of Characterization Instruments - CRADA 621 (Abstract) Richland, WA: Pacific Northwest National Laboratory. PNNL-35902Crampton K.T., A.G. Joly, Y. Gong, and P.Z. El-Khoury. 2024. Spatiotemporal Imaging and Manipulation of Surface Plasmons. Nanophotonics 13, no. 11:1985 - 1992. PNNL-SA-191460. doi:10.1515/nanoph-2023-0733DeFelice C.J., M. Liezers, D.J. Barton, and C.D. Hilton. 2024. Micro-Quantification of Helium-3 and Helium-4 in TPBAR Components Richland, WA: Pacific Northwest National Laboratory. PNNL-35587Dong Z., A. Mukhtar, T.K. Ludwig, S.A. Akhade, W. Hu, J.Z. Hu, and K. Grubel, et al. 2024. Silver-decorated palladium on carbon catalyst for enhanced ammonium formate dehydrogenation. Catalysis Science & Technology 14, no. 2:449-463. PNNL-SA-193833. doi:10.1039/D3CY01057KDu J. 2024. Time’s dance with gold: tracking the isomeric fluctuations of Au clusters. Nanoscale Horizons 9, no. 4:504-505. PNNL-ACT-SA-10827. doi:10.1039/D4NH90007CFeng R., X. Zheng, P.S. Rice, J.D. Bazak, A.M. Hollas, Y. Shao, and Y. Liang, et al. 2024. Redox Activity Modulation in Extended Fluorenone-Based Flow Battery Electrolytes with pi-pi Stacking Effect. Journal of the Electrochemical Society 171, no. 9:Art. No. 090501. PNNL-SA-186885. doi:10.1149/1945-7111/ad7324Ferdous S.M., R.W. Neff, B. Peng, S.S. Shuvo, M. Minutoli, S. Mukherjee, and K. Kowalski, et al. 2024. Picasso: Memory-Efficient Graph Coloring Using Palettes With Applications in Quantum Computing. In IEEE International Parallel and Distributed Processing Symposium (IPDPS 2024), May 27-31. 2024, San Francisco, CA, 241-252. Piscataway, New Jersey:IEEE. PNNL-SA-191110. doi:10.1109/IPDPS57955.2024.00029Forland B.M., K.D. Hughey, M.J. Wilhelm, O.N. Williams, B.F. Cappello, C.L. Gaspar, and T.L. Myers, et al. 2024. Optimal Spectral Resolution for Infrared Studies of Solids and Liquids. Applied Spectroscopy 78, no. 5:486-503. PNNL-SA-189798. doi:10.1177/00037028241231601Garcia D., T. Wang, J.D. Escobar, M. Pole, X. Ma, and K.A. Ross. 2024. In-situ Measurement and Control of the Tool-Workpiece Interface Temperature during Friction Stir Processing of 304/304L Stainless Steel. Materials Today Communications 38. PNNL-SA-188434. doi:10.1016/j.mtcomm.2023.107672Guo Q., M. Pouvreau, K.M. Rosso, and A.E. Clark. 2024. Mechanisms of Dissolution from Gibbsite Step Edges Elucidated by Ab Initio Molecular Dynamics with Enhanced Sampling. Geochimica et Cosmochimica Acta 366. PNNL-SA-182189. doi:10.1016/j.gca.2023.11.007Gwalani B., X. Li, A.K. Nittala, W. Choi, M. Reza E Rabby, J.D. Escobar, and A.J. Bhattacharjee, et al. 2024. Unprecedented Electrical Performance of Friction-Extruded Copper-Graphene Composites. Materials & Design 237. PNNL-SA-190528. doi:10.1016/j.matdes.2023.112555Han K., M. Lee, N. Kim, D. Choi, S. Chae, J. Ryu, and G. Piccini, et al. 2024. Lithium-ion hopping weakens thermal stability of LiPF6 carbonate electrolytes. Cell Reports Physical Science 5, no. 1:Art. No. 101768. PNNL-SA-189727. doi:10.1016/j.xcrp.2023.101768Han Y., C. Pederson, B.E. Matthews, N. Yama, M.F. Parsons, and K.C. Fu. 2024. Creation of color centers in diamond by recoil implantation through dielectric films. Applied Physics Letters 124, no. 4:Art. No. 044007. PNNL-SA-191718. doi:10.1063/5.0183421Harilal S.S., A.K. Shaik, E.J. Kautz, A. Devaraj, A.M. Casella, and D.J. Senor. 2024. Detection of tritium using ultrafast laser-induced breakdown spectroscopy. Journal of Analytical Atomic Spectrometry 39, no. 3:699-703. PNNL-SA-192834. doi:10.1039/D3JA00439BHeble A.Y., and C. Chen. 2024. Access to advanced functional materials through postmodification of biomimetic assemblies via click chemistry. Biomacromolecules 25, no. 3:1391–1407. PNNL-SA-193638. doi:10.1021/acs.biomac.3c01454Herder J.A., S.J. Kruse, A.D. Nicholas, T.Z. Forbes, E.D. Walter, H.M. Cho, and C.L. Cahill. 2024. Systematic study of solid-state U(VI) photoreactivity: Long-lived radicalization and electron transfer in uranyl tetrachloride. Inorganic Chemistry 63, no. 11:4957–4971. PNNL-SA-192035. doi:10.1021/acs.inorgchem.3c04144Hlushko H., A. Ramos-Ballesteros, P. Chen, X. Zhang, K.M. Rosso, C.I. Pearce, and J.A. La Verne. 2024. Effect of Impurities on Radical Formation in Gibbsite Radiolysis. Physical Chemistry Chemical Physics 26, no. 13:9867-9870. PNNL-SA-193578. doi:10.1039/d3cp06305dHobbs K.P., A.D. French, K.M. Melby, E.J. Bylaska, K. Harouaka, R.M. Cox, and I.J. Arnquist, et al. 2024. Assessing gas-phase ion reactivity of 50 elements with NO and the direct application for 239Pu in complex matrices using ICP-MS/MS. Analytical Chemistry 96, no. 15:5807-5814. PNNL-SA-191260. doi:10.1021/acs.analchem.3c04774Hu Z., Q. Shao, Z. Li, Z. Sun, X. Wang, and H. Sun. 2024. Deprotonated sulfamic acid and its homodimers: Does sulfamic acid adopt zwitterion during cluster growth?. Journal of Chemical Physics 160, no. 5:Art. No. 054303. PNNL-SA-193725. doi:10.1063/5.0190757Huang X., D. Song, Q. Zhao, R.P. Young, Y. Chen, E.D. Walter, and N. Lahiri, et al. 2024. Photolysis of Dissolved Organic Matter over Hematite Nanoplatelets. Environmental Science & Technology 58, no. 6:2798 - 2807. PNNL-SA-189581. doi:10.1021/acs.est.3c08752Hughey K.D., N.B. Gallagher, Y. Zhao, N.A. Thakur, A.M. Bradley, P. Koster Van Groos, and T.J. Johnson. 2024. PFAS Remediation: Evaluating the Infrared Spectra of Complex Gaseous Mixtures to Determine the Efficacy of Thermal Decomposition of PFAS. Chemosphere 362, no. _:Art. No. 142631. PNNL-SA-197315. doi:10.1016/j.chemosphere.2024.142631Jang S., D. Oh, H. Kim, K. Kim, K. Khivantsev, L. Kovarik, and J. Kwak. 2024. Controlling the Phase Transformation of Alumina for Enhanced Stability and Catalytic Properties. Angewandte Chemie International Edition. PNNL-SA-194943. doi:10.1002/anie.202400270Jiang W., L. Kovarik, M.G. Wirth, Z. Hu, L. Shao, A.M. Casella, and D.J. Senor. 2024. Microstructural and compositional evolutions in gamma-LiAlO2 pellets during ion irradiation at an elevated temperature. Journal of Nuclear Materials 591. PNNL-SA-189223. doi:10.1016/j.jnucmat.2024.154925Jin Y., T. Wang, T. Liu, T. Yang, S. Dowden, A. Neogi, and N.B. Dahotre. 2024. Gradient process parameter optimization in additive friction stir deposition of aluminum alloys. International Journal of Machine Tools and Manufacture 195, no. A:Art. No. 104113. PNNL-SA-193832. doi:10.1016/j.ijmachtools.2023.104113Jo K., C. Stevens, B. Choi, P.Z. El-Khoury, J. Hendrickson, and D. Jariwala. 2024. Core/shell-like Localized Emission at Atomically Thin Semiconductor-Au Interface. Nano Letters 24, no. 16:4725–4732. PNNL-SA-193875. doi:10.1021/acs.nanolett.3c03790Jones R., Y. Lai, K. Kan, D. Guevarra, J. Haber, N. Ramirez, and A. Zito, et al. 2024. Accelerated screening of carbon dioxide capture by liquid sorbents. Digital Discovery 3, no. 4:674-680. PNNL-SA-193442. doi:10.1039/d3dd00232bKalsar R., N.R. Overman, J.T. Darsell, J.D. Escobar, L. Li, T. Wang, and X. Ma, et al. 2024. Material flow behavior and microstructural refinement of AA6061 alloy during friction extrusion. Materials Characterization 208. PNNL-SA-189195. doi:10.1016/j.matchar.2024.113636Kerisit S.N., J.J. Neeway, C.E. Lonergan, B. Parruzot, J. Crum, R.C. Daniel, and G.L. Smith, et al. 2024. Application of the Immobilized Low-Activity Waste Glass Corrosion Model to the Static Dissolution of 24 Statistically-Designed Alkali-Borosilicate Waste Glasses. Journal of Nuclear Materials 592. PNNL-SA-191827. doi:10.1016/j.jnucmat.2024.154968Khivantsev K., M.A. Derewinski, L. Kovarik, M.E. Bowden, X.S. Li, N.R. Jaegers, and D. Boglaienko, et al. 2024. Increasing Al-pair abundance in SSZ-13 zeolite via zeolite synthesis in the presence of alkaline earth metal hydroxide produces hydrothermally stable Co- and Pd-SSZ-13 materials. Catalysts 14, no. 1:Art. No. 56. PNNL-SA-161285. doi:10.3390/catal14010056Kim H., B.L. Gorman, M.J. Taylor, and C.R. Anderton. 2024. Atomistic Simulations for Investigation of Substrate and Salt Effects on Lipid In-Source Fragmentation in Secondary Ion Mass Spectrometry: A Follow-Up Study. Biointerphases 19, no. 1:Art. No. 011003. PNNL-SA-192467. doi:10.1116/6.0003281Kim J., P. Gao, Q. Miao, Q. Zhao, M.M. Rahman, P. Chen, and X. Zhang, et al. 2024. Tailoring solvation solvent in localized high-concentration electrolytes for lithium||sulfurized polyacrylonitrile batteries. ACS Applied Materials & Interfaces 16, no. 16:20618-20625. PNNL-SA-193968. doi:10.1021/acsami.4c02326Koirala K., C. Wang, G. Ceder, Z. Lun, H. Ji, B. Ouyang, and L. Li. 2024. Unlocking Li superionic conductivity in face-centred cubic oxides via face-sharing configurations. Nature Materials 23, no. 4:535–542. PNNL-SA-189193. doi:10.1038/s41563-024-01800-8Koirala K., L. Jiang, S. Patil, P. Longo, Z. Liu, B. Freitag, and J. Barthel, et al. 2024. Direct Mapping of Fluorine in Cation Disordered Rocksalt Cathodes. ACS Energy Letters 9, no. 1:10-16. PNNL-SA-191354. doi:10.1021/acsenergylett.3c02154Kovarik L., M.E. Bowden, K. Khivantsev, J. Kwak, and J. Szanyi. 2024. Structural complexity of gamma-Al2O3: the nature of vacancy ordering and the structure of complex antiphase boundaries. Acta Materialia 266. PNNL-SA-184466. doi:10.1016/j.actamat.2023.119639Leclaire J., D.J. Heldebrant, K. Grubel, J. Septavaux, M. Hennenbelle, E.D. Walter, and Y. Chen, et al. 2024. Tetrameric self-assembling of water-lean solvents enables carbamate anhydride-based CO2 capture chemistry. Nature Chemistry 16, no. 7:1160 - 1168. PNNL-SA-186388. doi:10.1038/s41557-024-01495-zLee M., S. Purdy, J. Zhang, S.N. Borate, K. Unocic, Q. Wu, and E. Wegener, et al. 2024. Dynamic copper site redispersion through atom trapping in zeolite defects. Journal of the American Chemical Society 146, no. 12:8280–8297. PNNL-SA-190723. doi:10.1021/jacs.3c13302Legg B.A., Y. Zhu, E. Nakouzi, T.C. Johnson, and K.M. Rosso. 2024. Dynamics of electric polarization and relaxation of ions at humid calcite surfaces. Journal of Physical Chemistry C 128, no. 17:7275-7285. PNNL-SA-193381. doi:10.1021/acs.jpcc.4c00107Li L., J.D. Escobar, H. Das, S. Shukla, B.J. Schuessler, N.R. Overman, and G.J. Grant, et al. 2024. A Dislocation Density-Based Meshfree Computational Framework for Solid Phase Processing. International Journal of Mechanical Sciences 267. PNNL-SA-189360. doi:10.1016/j.ijmecsci.2024.108962Li L., M. Pole, H. Das, S. Niverty, M. Reza E Rabby, J. Fernandez dos Santos, and A. Soulami. 2024. Meshfree Process Modeling and Experimental Validation of Friction Riveting of Aluminum 5052 to Aluminum 6061. In Light Metals 2024: Proceedings of the Light Metals Symposium held at the TMS Annual Meeting and Exhibition, March 3-7, 2024, Orlando, FL, edited by S. Wagstaff, 298–305. PNNL-SA-189749. doi:10.1007/978-3-031-50308-5_39Li S., L. Lu, S. Bhattacharyya, C.I. Pearce, K. Li, E.T. Nienhuis-Marcial, and G. Doumy, et al. 2024. Attosecond-pump attosecond-probe x-ray spectroscopy of liquid water. Science 383, no. 6687:1118-1122. PNNL-SA-193927. doi:10.1126/science.adn6059Li X., E.T. Nienhuis-Marcial, A. Nagurney, Q. Miller, X. Zhang, and H.T. Schaef. 2024. Resolving nanoscale processes during carbon mineralization using identical location transmission electron microscopy. Environmental Science & Technology Letters 11, no. 2:79-88. PNNL-SA-190625. doi:10.1021/acs.estlett.3c00699Li Y., Y. Shin, W. Kuang, and K.L. Simmons. 2024. Phase field modeling of hydrogen release in nitrile-butadiene rubber composites after high-pressure hydrogen exposure. International Journal of Hydrogen Energy 59. PNNL-SA-191921. doi:10.1016/j.ijhydene.2024.02.017Li Z., D. Nguyen, J.D. Bazak, K. Han, Y. Chen, V. Prabhakaran, and T.D. Le, et al. 2024. Stable Cycling of Mg Metal Anodes by Regulating the Reactivity of Mg2+ Solvation Species. Advanced Energy Materials 14, no. 16:Art. No. 2301544. PNNL-SA-195286. doi:10.1002/aenm.202301544Lim H., D. Nguyen, J.A. Lochala, X. Cao, and J. Zhang. 2024. Improving Cycling Performance of Anode-Free Lithium Batteries by Pressure and Voltage Control. ACS Energy Letters 9, no. 1:126-135. PNNL-SA-189664. doi:10.1021/acsenergylett.3c01808Liu T., J.D. Escobar, M.J. Olszta, and O.A. Marina. 2024. Role of Phosphorus Impurities in Decomposition of La2NiO4-La0.5Ce0.5O2-d Oxygen Electrode in a Solid Oxide Electrolysis Cell. Journal of Power Sources 589. PNNL-SA-186089. doi:10.1016/j.jpowsour.2023.233748Liu T., N. Rampal, E. Nakouzi, B.A. Legg, J. Chun, L. Liu, and G.K. Schenter, et al. 2024. Molecular Mechanisms of Sorbed Ion Effects During Boehmite Particle Aggregation. Langmuir 40, no. 17:8791–8805. PNNL-SA-192747. doi:10.1021/acs.langmuir.3c03532Liu W., Z. Wang, M.E. Bowden, O. Qafoku, and K.M. Rosso. 2024. Vivianite oxidation is not photocatalyzed. Geochimica et Cosmochimica Acta 373, no. 2024:109-121. PNNL-SA-186116. doi:10.1016/j.gca.2024.03.031Lockwood S., B.E. Bernacki, M.J. Wilhelm, T.L. Myers, T.J. Baker, and T.J. Johnson. 2024. Modeling Aerosol Transmission Spectra from n(?) and k(?) Infrared Optical Constants Measurements of Organic Liquids and Solids. Optics Express 32, no. 17:30169-30181. PNNL-SA-198270. doi:10.1364/OE.529439Lockwood S., T.J. Baker, O.M. Primera-Pedrozo, B.E. Bernacki, T.J. Johnson, and T.L. Myers. 2024. Optical constants measurements of liquids for modeling aerosolized threats. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXV, April 21-26, 2024, National Harbor, MD. Proceedings of the SPIE, edited by J.A. Guicheteau, C.R. Howle, and T.L. Myers, 13056, Paper No. 130560L. Bellingham, Massachusetts:SPIE (International Society for Optical Engineering). PNNL-SA-197173. doi:10.1117/12.3013104Mantilla A.B., C. Wang, A.V. Krayev, Y. Gu, Z. Schultz, and P.Z. El-Khoury. 2024. Classical vs Quantum Plasmon-Induced Molecular Transformations at Metallic Nanojunctions. Proceedings of the National Academy of Sciences (PNAS) 121, no. 14:Art. No. e2319233121. PNNL-SA-192865. doi:10.1073/pnas.2319233121Marsico C., J.R. Grimm, C. Renteria, D. Guillen, K.L. Tang, V.V. Nikitin, and D.D. Arola. 2024. Characterizing the Microstructures of Mammalian Enamel by Synchrotron Phase Contrast microCT. Acta Biomaterialia 178, no. _:208-220. PNNL-SA-201716. doi:10.1016/j.actbio.2024.02.038Mejia Rodriguez D. 2024. Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities. Electronic Structure 6, no. 1:Art. No. 015012. PNNL-SA-193154. doi:10.1088/2516-1075/ad3124Mergelsberg S.T., M.P. Prange, and S.N. Kerisit. 2024. Additive Molar Volumes in Amorphous Ca/Sr Carbonate Solid Solutions. Journal of Physical Chemistry C 128, no. 9:4070–4078. PNNL-SA-190293. doi:10.1021/acs.jpcc.3c08311Miura-Stempel E.L., A. Oregon, S. Harvey, J.J. De Yoreo, C. Chen, and B.M. Cossairt. 2024. CeO2 Nanoparticle Doping as a Probe of Active Site Speciation in the Catalytic Hydrolysis of Organophosphates. ACS Applied Nano Materials 7, no. 13:15498–15507. PNNL-SA-200176. doi:10.1021/acsanm.4c02410Muchharla B., P.V. Sushko, K.K. Sadasivuni, W. Cao, A. Tomar, H.E. Elsayed-Ali, and A. Adedeji, et al. 2024. Underlying Substrate Effect on Electrochemical Activity for Hydrogen Evolution Reaction with Low-Platinum-Loaded Catalysts. Small Structures 5, no. 2:Art. No. 2300265. PNNL-SA-188257. doi:10.1002/sstr.202300265Muhunthan P., H. Li, G. Vignat, E.R. Toro, K. Younes, Y. Sun, and D. Sokaras, et al. 2024. A Versatile Pressure-cell design for studying ultrafast molecular-dynamics in supercritical fluids using coherent multi-pulse X-ray scattering. Review of Scientific Instruments 95, no. 1:Art. No. 013901. PNNL-SA-185586. doi:10.1063/5.0158497Mun J., P.V. Sushko, E. Brass, C. Zhou, K. Kisslinger, X. Qu, and M. Liu, et al. 2024. Probing oxidation-driven amorphized surfaces in a Ta(110) film for superconducting qubit. ACS Nano 18, no. 1:1126–1136. PNNL-SA-186621. doi:10.1021/acsnano.3c10740Nambafu G.S., A.M. Hollas, S. Zhang, P.S. Rice, D. Boglaienko, J.L. Fulton, and M. Li, et al. 2024. Phosphonate-based iron complex for a cost-effective and long cycling aqueous iron redox flow battery. Nature Communications 15. PNNL-SA-191088. doi:10.1038/s41467-024-45862-3Ogunkoya O., J. Kim, B. Peng, A. Ozguler, and Y. Alexeev. 2024. Qutrit Circuits and Algebraic Relations: A Pathway to Efficient Spin-1 Hamiltonian Simulation. Physical Review A 109, no. 1:Art. No. 012426. PNNL-SA-190296. doi:10.1103/PhysRevA.109.012426Oshiro J.M., V. Gervasio, J. Crum, B.J. Riley, J. Reiser, M. Snyder, and D.R. Dixon, et al. 2024. Glass Formulation and Lab-Scale Testing of Glasses Designed for In-Can Melter and In-Container Vitrification of High-Assay Low-Enriched Uranium Aqueous Polishing Raffinate Waste. Journal of Nuclear Materials 597, no. _:Art. No. 155102. PNNL-SA-193734. doi:10.1016/j.jnucmat.2024.155102Park S., R.G. Surbella, S.I. Sinkov, A.B. Philips, J. Autschbach, and H.M. Cho. 2024. Electric Field Gradients at Rubidium Sites in Rubidium Uranyl Nitrate and Quadrupole Moments in 85Rb and 87Rb. Chemical Physics 576. PNNL-SA-188265. doi:10.1016/j.chemphys.2023.112094Paudel B., J.A. Dhas, Y. Zhou, M. Choi, D.J. Senor, C.H. Chang, and Y. Du, et al. 2024. ToF-SIMS in Material Research: A View from Nanoscale Hydrogen Detection. Materials Today 75, no. _:149-165. PNNL-SA-190438. doi:10.1016/j.mattod.2024.03.003Pederson C., R. Giridharagopal, F. Zhao, S.T. Dunham, Y. Raitses, D.S. Ginger, and K.C. Fu. 2024. Optical tuning of the diamond Fermi level measured by correlated scanning probe microscopy and quantum defect spectroscopy. Physical Review Materials 8, no. 3:Art. No. 036201. PNNL-SA-201203. doi:10.1103/PhysRevMaterials.8.036201Peng B., and K. Kowalski. 2024. Integrating Subsystem Embedding Subalgebras and Coupled Cluster Green's Function: A Theoretical Foundation for Quantum Embedding in Excitation Manifold. Electronic Structure 6, no. 1:Art. No. 015005. PNNL-SA-191831. doi:10.1088/2516-1075/ad1e3bPeng H., Z. Zhu, C.I. Pearce, A. Sheng, M. Nie, A.T. N'Diaye, and X. Zhang, et al. 2024. Effects of particle size and AQDS on the flow of electron equivalents between magnetite and aqueous Fe2+. Geochimica et Cosmochimica Acta 373, no. _:271-281. PNNL-SA-197855. doi:10.1016/j.gca.2024.04.010Peng X., W. Cao, Z. Hu, Y. Yang, Z. Sun, X. Wang, and H. Sun. 2024. Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding. Journal of Chemical Physics 160, no. 5:Art. No. 054308. PNNL-SA-192497. doi:10.1063/5.0186614Peterson K.A., B.E. Bernacki, D.L. Saunders, J.D. Erickson, S. Lockwood, T.J. Johnson, and T.L. Myers. 2024. Deriving the Infrared Complex Refractive Indices of Organic Powders for Optical Modeling: Comparison of Methods. In SPIE Defense + Commercial Sensing: Algorithms, Technologies, and Applications for Multispectral and Hyperspectral Imaging XXX, April 21-26, 2024, National Harbor, MD. Proceedings of the SPIE, edited by M. Velez-Reyes and D.W. Messinger, 13031, Paper No. 130310E. Bellingham, Washington:SPIE (International Society for Optical Engineering). PNNL-SA-197392. doi:10.1117/12.3013843Peterson K.A., R.M. Francis, C.A. Banach, A.M. Bradley, S.D. Burton, J.D. Erickson, and S. Lockwood, et al. 2024. Method to derive the infrared complex refractive indices n(?) and k(?) for organic solids from KBr pellet absorption measurements. Applied Optics 63, no. 6:1553-1565. PNNL-SA-192634. doi:10.1364/AO.514661Phearman A.S., and R.M. Bullock. 2024. Synthesis and Reactivity of Fe(II) Complexes Containing Cis Ammonia Ligands. Inorganic Chemistry 63, no. 4:2024 - 2033. PNNL-SA-193972. doi:10.1021/acs.inorgchem.3c03757Pole M., K. Man, C. Mahajan, S. Jha, Y. Yang, and S. Mukherjee. 2024. Biocompatible Co-P Metallic Glasses with Superior Degradation Tolerance in Physiological Environment. ACS Applied Bio Materials 7, no. 1:238-245. PNNL-SA-179844. doi:10.1021/acsabm.3c00844Prampolini G., A. Andersen, B.I. Poulter, M.H. Khalil, N. Govind, E. Biasin, and M. Pastore. 2024. Integrated quantum-classical protocol for the realistic description of solvated multinuclear mixed-valence transition-metal complexes and their solvatochromic properties. Journal of Chemical Theory and Computation 20, no. 3:1306–1323. PNNL-SA-193018. doi:10.1021/acs.jctc.3c01084Primera-Pedrozo O.M., A.B. Mantilla, T.L. Myers, Y. Gu, and P.Z. El-Khoury. 2024. Controlling the Fluctuating Tip-Enhanced Raman Spectra of Chloramben on Silver Nanocubes. Analytical Chemistry 96, no. 7:2737–2741. PNNL-SA-193334. doi:10.1021/acs.analchem.3c05542Qiao Y., Y. Shin, J.L. Ramos, M.H. Engelhard, R.J. Seffens, D.R. Merkel, and K.L. Simmons. 2024. Plasma Treatment on Both Adhesive Tape and Adherends for Significantly Enhanced CFRTP-related Adhesive Joints. Applied Surface Science 649. PNNL-SA-189464. doi:10.1016/j.apsusc.2023.159092Ravula S., Y. Chen, K.W. Wise, P.S. Shinde, E.D. Walter, A.J. Karkamkar, and D.J. Heldebrant, et al. 2024. Precisely Segmented PEEK-Ionene + Ionic Liquid Composite Membranes for CO2 Separation. Journal of Materials Chemistry A 12, no. 4:2184–2199. PNNL-SA-194694. doi:10.1039/D3TA05223KRempfert K.R., S.L. Bell, C.P. Kasanke, Q. Zhao, X. Zhao, A.S. Lipton, and K.S. Hofmockel. 2024. Biomolecular budget of persistent, microbial-derived soil organic carbon: the importance of underexplored pools. Science of the Total Environment 932, no. 2024:172916. PNNL-SA-193775. doi:10.1016/j.scitotenv.2024.172916Rice P.S., G.A. Lee, B.L. Schwartz, S. Autrey, and B. Ginovska. 2024. Leveraging Curvature on N-Doped Carbon Materials for Hydrogen Storage. Small 20, no. 25:Art. No. 2310162. PNNL-SA-191964. doi:10.1002/smll.202310162Richardson J., H. Kim, J.J. Kas, X. You, A. Andersen, B. Ginovska, and A. Bhattacharjee, et al. 2024. X-ray absorption spectroscopy and theoretical investigations of the effect of extended ligands in potassium organic matter interaction. The Journal of Chemical Physics 160, no. 4:Art. No. 044114. PNNL-SA-186606. doi:10.1063/5.0183603Robinson A.J., H.M. Johnson, S. Chong, B.J. Riley, M.K. Murphy, P.K. Okabe, and P.K. Thallapally. 2024. Noble Gas Management with Radiation-Tolerant MOF for Molten Salt Reactors. Cell Reports Physical Science 5, no. 2:Art. No. 101829. PNNL-SA-191719. doi:10.1016/j.xcrp.2024.101829Roccapriore K., M.A. Ziatdinov, A. Lupini, A.P. Singh, U. Philipose, and S.V. Kalinin. 2024. Discovering invariant spatial features in electron energy loss spectroscopy images on the mesoscopic and atomic levels. Journal of Applied Physics 135, no. 11:Art. No. 114303. PNNL-SA-201685. doi:10.1063/5.0193607Roy A., M. Sassi, K. Pitike, M.S. Lanza, A.M. Casella, D.J. Senor, and C. Matthews, et al. 2024. Cluster dynamics simulations of tritium and helium diffusion in lithium ceramics. Journal of Nuclear Materials 592, no. _:Art. No. 154970. PNNL-SA-192566. doi:10.1016/j.jnucmat.2024.154970Ruan C., K. Yang, C. Beckett, W. Martin, E.D. Walter, W. Hu, and J. Liu, et al. 2024. Metal-facilitated, sustainable nitroarene hydrogenation under ambient conditions. Journal of Catalysis 432. PNNL-SA-198311. doi:10.1016/j.jcat.2024.115428Sahragard-Monfared G., C.H. Belcher, S. Bajpai, M.G. Wirth, A. Devaraj, D. Apelian, and E.J. Lavernia, et al. 2024. Tensile Creep Behavior of the Nb45Ta25Ti15Hf15 Refractory High Entropy Alloy. Acta Materialia 272, no. _:Art. No. 119940. PNNL-SA-194069. doi:10.1016/j.actamat.2024.119940Saranathan G., M. Foltin, A. Tripathy, A. Justine, M.A. Ziatdinov, A. Ghosh, and K. Roccapriore, et al. 2024. Towards FAIR Workflows for Federated Experimental Sciences. In IEEE Conference on Artificial Intelligence (CAI 2024), June 25-27, 2024, Singapore, 1436-1437. Los Alamitos, California:IEEE Computer Society. PNNL-SA-202274. doi:10.1109/CAI59869.2024.00256Sassi M., and S.N. Kerisit. 2024. Ni and Co Incorporation in Forsterite: A Density Functional Theory Study with Hubbard Correction. ACS Earth and Space Chemistry 8, no. 5:1027–1038. PNNL-SA-193128. doi:10.1021/acsearthspacechem.3c00370Sassi M., O. Qafoku, M.E. Bowden, C.I. Pearce, D. Latta, Q. Miller, and M.D. Boamah, et al. 2024. Influence of Time and Ageing Conditions on the Properties of Ferrihydrite. Environmental Science Nano 11, no. 4:1682-1692. PNNL-SA-192693. doi:10.1039/D3EN00828BShen H., E. Lynch, S. Akkineni, J. Watson, J. Decarreau, N. Bethel, and I. Benna, et al. 2024. De novo design of pH-responsive self-assembling helical protein filaments. Nature Nanotechnology 19, no. 7:1016-1021. PNNL-SA-201691. doi:10.1038/s41565-024-01641-1Shi C., A.Y. Heble, and S. Zhang. 2024. Multiparametric AFM Insights into Electron Transport Mechanisms in Biomemristors. Materials Today Physics 44, no. _:Art. No.101429. PNNL-SA-194964. doi:10.1016/j.mtphys.2024.101429Shin S., and P.K. Thallapally. 2024. Magnetic Nanoparticle Extraction of Lithium from Produced Waters - CRADA 483 (Final Report) Richland, WA: Pacific Northwest National Laboratory. PNNL-35345Shisler K., W.M. Kincannon, J.R. Mattice, J. Larson, A. Valaydon-Pillay, F. Mus, and T. Flusche, et al. 2024. Homologous acetone carboxylases strictly select Fe(II) or Mn(II) as the catalytic cofactor. mBio 15, no. 2:Art. No. e02987-23. PNNL-SA-182762. doi:10.1128/mbio.02987-23Simonnin P., S.N. Kerisit, E. Nakouzi, T.C. Johnson, and K.M. Rosso. 2024. Structure and dynamics of aqueous electrolytes at quartz (001) and (101) surfaces. Journal of Physical Chemistry C 128, no. 16:6927-6940. PNNL-SA-194870. doi:10.1021/acs.jpcc.4c00693Song D., E.J. Bylaska, K.M. Rosso, and M.L. Sushko. 2024. Role of dynamic polarization interactions in the electrical double layer at calcite (104) interfaces with aqueous solutions. Journal of Physical Chemistry C 128, no. 13:5686–5696. PNNL-SA-195605. doi:10.1021/acs.jpcc.3c07837Song D., E.J. Bylaska, M.L. Sushko, and K.M. Rosso. 2024. Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry. The Journal of Chemical Physics 160, no. 6:Art. No. 064112. PNNL-SA-194217. doi:10.1063/5.0190686Song I., Y. Wang, J. Szanyi, and K. Khivantsev. 2024. Co-existence of atomically dispersed Ru and Ce3+ sites is responsible for excellent low temperature N2O reduction activity of Ru/CeO2. Applied Catalysis B: Environmental 343. PNNL-SA-192651. doi:10.1016/j.apcatb.2023.123487Song M., J. Cui, C. Ophus, J. Lee, T. Yan, K. Fichthorn, and D. Li. 2024. Uneven Strain Distribution Induces Consecutive Dislocation Slipping, Plane Gliding, and Subsequent Detwinning of Penta-Twinned Nanoparticles. Nano Letters 24, no. 4:1153-1159. PNNL-SA-190734. doi:10.1021/acs.nanolett.3c03788Srividya N., H. Kim, S. Raugei, and B. Lange. 2024. Chemical diversity in angiosperms - monoterpene synthases control complex reactions that provide the precursors for ecologically and commercially important monoterpenoids. The Plant Journal 119, no. 1:28-55. PNNL-SA-193068. doi:10.1111/tpj.16743Stegmann A., B.A. Legg, J.J. De Yoreo, and S. Zhang. 2024. Machine learning-driven descriptions of protein dynamics at solid-liquid interfaces. In Machine learning and artificial intelligence in chemical and biological sensing, edited by J.Y. Yoon and C. Yu. 321-340. Philadelphia, Pennsylvania:Elsevier Science. PNNL-SA-194353. doi:10.1016/B978-0-443-22001-2.00013-5Strange L.E., D.J. Heldebrant, S. Ravula, P. Chen, Z. Zhu, J. Bara, and J. Yao. 2024. In-house Synthesized Poly(ether ether ketone) Ionenes. I. ToF-SIMS spectra in the positive ion mode. Surface Science Spectra 31, no. 1:Art. No. 015001. PNNL-SA-184766. doi:10.1116/6.0003132Strange L.E., S. Ravula, Z. Zhu, J. Bara, P. Chen, D.J. Heldebrant, and J. Yao. 2024. In-house synthesized poly(ether ether ketone) ionenes. II. ToF-SIMS spectra in the negative ion mode. Surface Science Spectra 31, no. 1:Art. No. 015002. PNNL-SA-184767. doi:10.1116/6.0003133Sun W., N. Kim, A. Ebrahim, S. Sharma, A.M. Hollas, Q. Huang, and D.M. Reed, et al. 2024. Coupled experimental-theoretical characterization of a carbon electrode in vanadium redox flow batteries using X-ray absorption spectroscopy. ACS Applied Materials & Interfaces 16, no. 7:8791-8801. PNNL-SA-193736. doi:10.1021/acsami.3c17049Sushko M.L. 2024. Driving forces for particle-based crystallization: from experiments to theory and simulations. MRS Bulletin 49, no. 4:377 - 384. PNNL-SA-195160. doi:10.1557/s43577-024-00696-8Tan S., D. Zhang, Y. Chen, B.A. Helfrecht, E.T. Baxter, W. Cao, and X. Wang, et al. 2024. Complexation of heavy metal cations with imidazolium ionic liquids lowers their reduction energy: implications for electrochemical separations. Green Chemistry 26, no. 3:1566-1576. PNNL-SA-193331. doi:10.1039/D3GC03713DTaylor S.D., A. Kohnert, S.M. Lambeets, K.H. Yano, E.K. Still, P.G. Simonnin, and P. Hosemann, et al. 2024. Directly resolving surface vs. lattice self-diffusion in iron at the nanoscale using in situ atom probe capabilities. Materialia 34, no. _:Art. No. 102078. PNNL-SA-195013. doi:10.1016/j.mtla.2024.102078Thallapally P.K. 2024. Surface Acoustic Wave Sensor for Refrigerant Leak Detection - CRADA 402 (Abstract) Richland, WA: Pacific Northwest National Laboratory. Thompson C.J., S.T. Mergelsberg, B.P. Rajan, P.F. Martin, S.N. Kerisit, and J.S. Loring. 2024. Nanoscale Control Over Water-Film Thickness Using Temperature Modulation: Tuning Mineral Carbonation Reactivity. Environmental Science Nano 11, no. 4:1412-1416. PNNL-SA-192867. doi:10.1039/D3EN00884CTorkelson K., N.Y. Naser, X. Qi, Z. Li, W. Yang, K. Pushpavanam, and C. Chen, et al. 2024. Rational design of novel biomimetic sequence-defined polymers for mineralization applications. Chemistry of Materials 36, no. 2:786–794. PNNL-SA-193531. doi:10.1021/acs.chemmater.3c02216Tran B.L., and J.D. Erickson. 2024. Insertion Reactions and Structural Studies of [(NHC)CuH]2 with Nitrogen-Based Substrates. Polyhedron 249. PNNL-SA-193574. doi:10.1016/j.poly.2023.116811Valencia Acuna P.A., K. Rijal, C. Wang, M.A. Ziatdinov, W. Chan, and P.Z. El-Khoury. 2024. Visualizing nanoscale heterogeneity in perylene thin films via tip-enhanced photoluminescence with unsupervised machine learning. Chemical Communications 60, no. 58:7435-7438. PNNL-SA-193548. doi:10.1039/D4CC01808GVu N., D. Mejia Rodriguez, N.P. Bauman, A.R. Panyala, E. Mutlu, N. Govind, and J.J. Foley. 2024. Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory. Journal of Chemical Theory and Computation 20, no. 3:1214–1227. PNNL-SA-191972. doi:10.1021/acs.jctc.3c01207Wang Q., and C. Venkata Subban. 2024. Flow-driven enhancement of neodymium and dysprosium separation from aqueous solutions. RSC Sustainability 2, no. 5:1400-1407. PNNL-SA-191251. doi:10.1039/D3SU00403AWang Q., J. Chun, and C. Venkata Subban. 2024. Influence of concentration gradients on electroconvection at a cation-exchange membrane surface. Langmuir 40, no. 3:1613–1622. PNNL-SA-181601. doi:10.1021/acs.langmuir.3c02453Wang T., D. Garcia, M. Pole, and K.A. Ross. 2024. Force Reduction of Friction Stir Welding and Processing of Steel. Materialia 33, no. _:Art. No. 102050. PNNL-SA-188275. doi:10.1016/j.mtla.2024.102050Wang X., D. Zhang, J.T. Darsell, K.A. Ross, X. Ma, J. Liu, and T. Liu, et al. 2024. Manufacturing Oxide Dispersion Strengthened (ODS) steel plate via cold spray and friction stir processing. Journal of Nuclear Materials 596, no. _:Art. No. 155076. PNNL-SA-184484. doi:10.1016/j.jnucmat.2024.155076Wang Y., R. Zhao, K.G. Rappe, Y. Wang, F. Che, and F. Gao. 2024. Mechanisms and site requirements for NO and NH3 oxidation on Cu/SSZ-13. Applied Catalysis B: Environmental 346. PNNL-SA-194333. doi:10.1016/j.apcatb.2024.123726Westbrook R., M. Taddei, R. Giridharagopal, M. Jiang, S. Gallagher, K.N. Guye, and A. Warga, et al. 2024. Local Background Hole Density Drives Nonradiative Recombination in Tin Halide Perovskites. ACS Energy Letters 9, no. 2:732–739. PNNL-SA-190689. doi:10.1021/acsenergylett.3c02701Witharamage C., J. Christudasjustus, G. Walunj, T. Borkar, and R. Gupta. 2024. Effect of V content on corrosion behavior of Al-V alloys produced by mechanical alloying and subsequent spark plasma sintering. Journal of Electrochemical Society 171, no. 3:Art. No. 031501. PNNL-SA-195074. doi:10.1149/1945-7111/ad2d1bXie S., K. Ye, J. Du, X. Zhang, D. Kim, J. Loukusa, and L. Ma, et al. 2024. Ru/MgO catalyst with dual Ru structure sites for efficient CO production from CO2 hydrogenation. Chemical Engineering Journal 487. PNNL-SA-192165. doi:10.1016/j.cej.2024.150486Yadav Schmid S., X. Ma, J.A. Hammons, S.T. Mergelsberg, B.S. Harris, T.J. Ferron, and W. Yang, et al. 2024. Influence of Peptoid Sequence on the Mechanisms and Kinetics of 2D Assembly. ACS Nano 18, no. 4:3497-3508. PNNL-SA-192033. doi:10.1021/acsnano.3c10810Yama N., I. Chen, S. Chakravarthi, B. Li, C. Pederson, B.E. Matthews, and S.R. Spurgeon, et al. 2024. Silicon-latticed-matched boron-doped gallium phosphide: A scalable acousto-optic platform. Advanced Materials 36, no. 5:Art. No. 2305434. PNNL-SA-185419. doi:10.1002/adma.202305434Yu Z., N. Kanbargi, S. Gupta, Y. Shin, Y. Qiao, C.C. Bowland, and D.R. Merkel, et al. 2024. Acrylonitrile-butadiene-lignin thermoplastic rubber adhesive for enhanced metal-to-metal joining. Polymer Composites 45, no. 8:7178-7190. PNNL-SA-195240. doi:10.1002/pc.28258Zhang W., H. Yao, R. Khare, P. Zhang, B. Yang, W. Hu, and D. Ray, et al. 2024. Chloride and hydride transfer as keys to catalytic upcycling of polyethylene into liquid alkanes. Angewandte Chemie International Edition 63, no. 17:Art. No. e2023195. PNNL-SA-194381. doi:10.1002/anie.202319580Zhao X., T. Rangel Guillen, T.R. Graham, P. Chen, Y. Zhao, S.T. Mergelsberg, and Z. Zhu, et al. 2024. Incorporation of rare earth elements Sc, Y and La into gibbsite. Chemical Engineering Journal 485. PNNL-SA-189899. doi:10.1016/j.cej.2024.149809Zheng R., M. Zhao, J. Du, T.R. Sudarshan, Y. Zhou, A.K. Paravastu, and J.J. De Yoreo, et al. 2024. Assembly of short amphiphilic peptoids into nanohelices with controllable supramolecular chirality. Nature Communications 15, no. _:Art. No. 3264. PNNL-SA-190941. doi:10.1038/s41467-024-46839-yZhou C., J. Mun, J. Yao, A. Anbalagan, M. Hossain, R.A. McLellan, and R. Li, et al. 2024. Ultrathin Magnesium-based Coating as an Efficient Oxygen Barrier for Superconducting Circuit Materials. Advanced Materials 23. PNNL-SA-194072. doi:10.1002/adma.202310280Zhou J., D. Song, S.T. Mergelsberg, Y. Wang, N.M. Adhikari, N. Lahiri, and Y. Zhao, et al. 2024. Facet-Dependent Dispersion and Aggregation of Aqueous Hematite Nanoparticles. Science Advances 10, no. 7:Art. No. eadi7494. PNNL-SA-192336. doi:10.1126/sciadv.adi7494Zhou J., M. Chandrapa, S. Tan, S. Wang, C. Wu, H. Nguyen, and C. Wang, et al. 2024. Healable and Conductive Sulfur Iodide for Solid-State Li-S Batteries. Nature 627, no. 8003:301–305. PNNL-SA-194462. doi:10.1038/s41586-024-07101-zZhou Y., P. Jiang, P. Chen, E. Jia, C.S. Welch, Q. Zhao, and J.A. Dhas, et al. 2024. Novel Principal Component Analysis Tool based on Python for Analysis of Complex Spectra of Time-of-Flight Secondary Ion Mass Spectrometry. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films A42, no. 2:Art. No. 023204. PNNL-SA-189615. doi:10.1116/6.0003355Zhu Y., R. Luo, H. Shi, K. Koh, L. Kovarik, J.L. Fulton, and J.A. Lercher, et al. 2024. Formation of (Rh-Fe)-FeOx Complex Sites Enables Methanol Synthesis from CO2. ACS Catalysis 14, no. 13:10031-10039. PNNL-SA-199381. doi:10.1021/acscatal.4c00339Zorman M., P. Christian, C. Shi, S. Zhang, J.J. De Yoreo, and J. Pfaendtner. 2024. Thermodynamic Analysis of Silk Fibroin-Graphene Hybrid Materials and Their Morphology. Journal of Physical Chemistry B 128, no. 10:2371-2380. PNNL-SA-193525. doi:10.1021/acs.jpcb.3c08147
2023
Abraham E., M. Dinpajooh, C. Climent, and A. Nitzan. 2023. Heat Transport with a Twist. The Journal of Chemical Physics 159, no. 17:174904. PNNL-SA-188812. doi:10.1063/5.0171680Adamsen K.C., N.G. Petrik, W. Dononelli, G.A. Kimmel, T. Xu, Z. Li, and L. Lammich, et al. 2023. Origin of Hydroxyl Pair Formation on Reduced Anatase TiO2(101). Physical Chemistry Chemical Physics 25, no. 19:13645-13653. PNNL-SA-178908. doi:10.1039/D3CP01051AAdiga P.P., L. Wang, C. Wong, B.E. Matthews, M.E. Bowden, S.R. Spurgeon, and G.E. Sterbinsky, et al. 2023. Correlation between oxygen evolution reaction activity and surface compositional evolution in epitaxial La0.5Sr0.5Ni1-xFexO3-d thin films. Nanoscale 15, no. 3:1119-1127. PNNL-SA-178044. doi:10.1039/D2NR05373JAjantiwalay T., X. Ma, A. Yu, M. Pole, J.A. Silverstein, S.N. Mathaudhu, and A. Devaraj, et al. 2023. Shear deformation of pure-Cu and Cu/Nb nano-laminates using micromechanical testing. Scripta Materialia 230. PNNL-SA-180566. doi:10.1016/j.scriptamat.2023.115403Akkineni S., G. Doerk, C. Shi, B. Jin, S. Zhang, S. Habelitz, and J.J. De Yoreo. 2023. Biomimetic mineral synthesis by nanopatterned supramolecular-block copolymer templates. Nano Letters 23, no. 10:4290–4297. PNNL-SA-184702. doi:10.1021/acs.nanolett.3c00480Akrami F., F. Jiang, R. Giridharagopal, and D.S. Ginger. 2023. Kinetic Suppression of Photoinduced Halide Migration in Wide Bandgap Perovskites via Surface Passivation. The Journal of Physical Chemistry Letters 14, no. 41:9310–9315. PNNL-SA-190351. doi:10.1021/acs.jpclett.3c02570Alamdari S., K. Torkelson, X. Wang, C. Chen, A. Ferguson, and J. Pfaendtner. 2023. Thermodynamic Basis for the Stabilization of Helical Peptoids by Chiral Sidechains. Journal of Physical Chemistry B 127, no. 27:6171–6183. PNNL-SA-186010. doi:10.1021/acs.jpcb.3c01913Alberstein R.G., J.L. Prelesnik, E. Nakouzi, S. Zhang, J.J. De Yoreo, W.J. Pfaendtner, and F.A. Tezcan, et al. 2023. Discrete orientations of interfacial waters direct crystallization of mica-binding proteins. The Journal of Physical Chemistry Letters 14, no. 1:80–87. PNNL-SA-178070. doi:10.1021/acs.jpclett.2c02948Amonette J.E., G.G. Yorgey, and S. Schiller. 2023. Technical Assessment of Potential Climate Impact and Economic Viability of Biochar Technologies for Small-Scale Agriculture in the Pacific Northwest Richland, WA: Pacific Northwest National Laboratory. PNNL-33894Apra E., A. Andersen, and D. Mejia Rodriguez. 2023. A Joint Modeling/Experimental Approach to Characterize Ionization and Fragmentation of SOA Molecules with CIMS Richland, WA: Pacific Northwest National Laboratory. PNNL-34731Arnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, K.H. Bhimani, E. Blalock, and B. Bos, et al. 2023. Charge trapping correction and energy performance of the Majorana Demonstrator. Physical Review C 107, no. 4:Art. No. 045503. PNNL-SA-191829. doi:10.1103/PhysRevC.107.045503Arnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, K.H. Bhimani, E. Blalock, and B. Bos, et al. 2023. Energy Calibration of Germanium Detectors for the Majorana Demonstrator. Journal of Instrumentation 18, no. 9:Art. No. P09023. PNNL-SA-165183. doi:10.1088/1748-0221/18/09/P09023Arnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, P.J. Barton, K.H. Bhimani, and E. Blalock, et al. 2023. Final Result of the Majorana Demonstrator's Search for Neutrinoless Double-ß Decay in 76Ge. Physical Review Letters 130, no. 6:Art. No. 062501. PNNL-SA-174660. doi:10.1103/PhysRevLett.130.062501Arnquist I.J., R.A. Bunker, Z. Dohnalek, R. Ma, and N.E. Uhnak. 2023. Exploration of Methods to Remove Implanted 210Pb and 210Po Contamination from Silicon Surfaces. Nuclear Instruments and Methods in Physics Research. Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 1048. PNNL-SA-174178. doi:10.1016/j.nima.2022.168008Atienza N.M., D.D. Gregory, S.D. Taylor, M.R. Swing, D.E. Perea, J. Owens, and T.W. Lyons. 2023. Refined views of ancient ocean chemistry: Tracking trace element incorporation in pyrite framboids using atom probe tomography. Geochimica et Cosmochimica Acta 357. PNNL-SA-189975. doi:10.1016/j.gca.2023.07.013Autrey S. 2023. Enrichment of H2 to CO2 ratio using formic acid as a hydrogen carrier - CRADA 581 (Abstract) Richland, WA: Pacific Northwest National Laboratory. Baker T.J., R.G. Tonkyn, C.J. Thompson, M.K. Dunlap, P. Koster Van Groos, N.A. Thakur, and M.J. Wilhelm, et al. 2023. An infrared spectral database for gas-phase quantitation of volatile per- and polyfluoroalkyl substances (PFAS). Journal of Quantitative Spectroscopy and Radiative Transfer 295. PNNL-SA-177601. doi:10.1016/j.jqsrt.2022.108420Bal B., B. Ozdogru, D. Nguyen, Z. Li, V. Murugesan, and O. Ozgur Capraz. 2023. Probing the Formation of Cathode-Electrolyte Interface on Lithium Iron Phosphate Cathodes via Operando Mechanical Measurements. ACS Applied Materials & Interfaces 15, no. 36:42449–42459. PNNL-SA-184392. doi:10.1021/acsami.3c05749Banuelos J.L., E. Borguet, G.E. Brown, R. Cygan, J.J. De Yoreo, P.M. Dove, and P.M. Dove, et al. 2023. Oxide- and Silicate-Water Interfaces and Their Roles in Technology and the Environment. Chemical Reviews 123, no. 10:6413–6544. PNNL-SA-169484. doi:10.1021/acs.chemrev.2c00130Bays J.T., T.J. Baker, D. Barpaga, K.B. Campbell, G.W. Coffey, M.A. Fuller, and J.C. Linehan, et al. 2023. Oxygenate Onboard Separation for Octane-on-Demand Richland, WA: Pacific Northwest National Laboratory. PNNL-35404Bowers G.M., N. Loganathan, J.S. Loring, H.T. Schaef, and A.O. Yazaydin. 2023. Chemistry and Dynamics of Supercritical Carbon Dioxide and Methane in the Slit Pores of Layered Silicates. Accounts of Chemical Research 56, no. 13:1862–1871. PNNL-SA-186234. doi:10.1021/acs.accounts.3c00188Buchko G.W., M. Zhou, C.H. Vesely, J. Tao, W.J. Shaw, R.A. Mehl, and R.B. Cooley. 2023. High-yield recombinant bacterial expression of 13C-, 15N-labelled, serine-16 phosphorylated, murine amelogenin using a modified third generation genetic code expansion protocol. Protein Science 32, no. 2:Art. No. e4560. PNNL-SA-179449. doi:10.1002/pro.4560Cao R., K.A. Muller, Q. Miller, M.D. White, D.H. Bacon, and H.T. Schaef. 2023. Reactive Transport Modeling of Anthropogenic Carbon Mineralization in Stacked Columbia River Basalt Reservoirs. In Proceedings of the SPE/AAPG/SEG Unconventional Resources Technology Conference, (URTC 2023), June 13-15, 2023, Denver, CO, Paper No. URTEC-3860189-MS. Richardson, Texas:Society of Petroleum Engineers. PNNL-SA-184675. doi:10.15530/urtec-2023-3860189Cao W., H. Wen, S.S. Xantheas, and X. Wang. 2023. The primary gas phase hydration shell of hydroxide. Science Advances 9, no. 12:Art. No. eadf4309. PNNL-SA-181970. doi:10.1126/sciadv.adf4309Cardwell N.A., A. Hensley, Y. Wang, and J. Mcewen. 2023. Capturing the Coverage Dependence of Aromatics' Adsorption Through Mean-Field Models. The Journal of Physical Chemistry Letters 127, no. 50:10693–10700. PNNL-SA-188439. doi:10.1021/acs.jpca.3c05456Chang J., G. Wang, X. Chang, Z. Yang, H. Wang, B. Li, and W. Zhang, et al. 2023. Interface Synergism and Engineering of Pd/Co@N-C for Direct Ethanol Fuel Cells. Nature Communications 14. PNNL-SA-154109. doi:10.1038/s41467-023-37011-zChang Q., P. Li, Y. Han, X. Guan, J. Xiong, Q. Li, and H. Zhang, et al. 2023. Ultra-low concentration terbium (Tb) adsorption on Garlic Peels biosorbent and its application for Nd-Fe-B scraps recovery. Journal of Environmental Chemical Engineering 11, no. 3:Art. No. 109997. PNNL-SA-181750. doi:10.1016/j.jece.2023.109997Chaudhary N., I. Onyango, Y. Wang, and J. Mcewen. 2023. Determining Catalytically Relevant Surfaces Through Coverage-Dependent Lattice Gas Models: Carbon Adsorption on Fe(100). Journal of Physical Chemistry C 127, no. 29:1463-14176. PNNL-SA-184534. doi:10.1021/acs.jpcc.3c01761Chen L., J. de Barros Dias Moreira, L. Meyer, and J. Szanyi. 2023. Efficient and Selective Dual-Pathway Polyolefin Hydro-Conversion over Unexpectedly Bifunctional M/TiO2-Anatase Catalysts. Applied Catalysis B: Environmental 335. PNNL-SA-186365. doi:10.1016/j.apcatb.2023.122897Chen L., S.I. Allec, M. Nguyen, L. Kovarik, A.S. Hoffman, J. Hong, and D. Meira, et al. 2023. Dynamic Evolution of Palladium Single Atoms on Anatase Titania Support Determines the Reverse Water-Gas Shift Activity. Journal of the American Chemical Society 145, no. 19:10847-10860. PNNL-SA-184358. doi:10.1021/jacs.3c02326Chen N., A. Devaraj, S.N. Mathaudhu, and S. Hu. 2023. Atomic Mixing Mechanisms in Nanocrystalline Cu/Ni Composites under Continuous Shear Deformation and Thermal Annealing. Journal of Materials Research and Technology 27. PNNL-SA-177906. doi:10.1016/j.jmrt.2023.11.089Chen N., S. Hu, W. Setyawan, P.V. Sushko, and S.N. Mathaudhu. 2023. Defect Substructure Energy Landscape in Polycrystalline Al under Shear Deformation: Insights from Molecular Dynamics. Journal of Materials Research and Technology 22. PNNL-SA-174937. doi:10.1016/j.jmrt.2022.12.131Chen R., M. Dinpajooh, and A. Nitzan. 2023. Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction. Journal of Chemical Physics 159, no. 13:Art. No. 134110. PNNL-SA-187803. doi:10.1063/5.0168117Chen Y., J. Ryu, J.D. Bazak, D. Nguyen, K. Han, Z. Li, and J.Z. Hu, et al. 2023. Ion Solvation-Driven Liquid–Liquid Phase Separation in Divalent Electrolytes with Miscible Organic Solvents. Journal of Physical Chemistry C 127, no. 31:15443–15453. PNNL-SA-182765. doi:10.1021/acs.jpcc.3c01701Chiu N., D. Compton, A. Gladysiak, S. Simrod, K. Khivantsev, T.K. Woo, and N. Stadie, et al. 2023. Hydrogen Adsorption in Ultramicroporous Metal-Organic Frameworks Featuring Silent Open Metal Sites. ACS Applied Materials & Interfaces 15, no. 45:52788–52794. PNNL-SA-191545. doi:10.1021/acsami.3c12139Christudasjustus J., C. Witharamage, V. Vukkum, G. Walunj, T. Borkar, and R. Gupta. 2023. Surface film formation on Al-V alloys with far-from-equilibrium microstructure. Journal of the Electrochemical Society 170, no. 3:Art. No. 031508. PNNL-SA-183356. doi:10.1149/1945-7111/acc7ceChrysler M., J. Gabel, T. Lee, Z. Zhu, T.C. Kaspar, M.E. Bowden, and P.V. Sushko, et al. 2023. Surface termination control of charge transfer and band alignment across a semiconductor-crystalline-oxide heterojunction. Physical Review Materials 7, no. 8:Art. No.084604. PNNL-SA-183613. doi:10.1103/PhysRevMaterials.7.084604Claudino D., B. Peng, K. Kowalski, and T.S. Humble. 2023. Modeling singlet fission on a quantum computer. The Journal of Physical Chemistry Letters 14, no. 24:5511–5516. PNNL-SA-180372. doi:10.1021/acs.jpclett.3c01106Cui T., T. Lin, Q. Jin, S. Chen, H. Hong, Q. Zhang, and Y. Fan, et al. 2023. Orbital control of metal-to-insulator transition in high-entropy nickelates. Physical Review Materials 7, no. 11:Art. No. 115802. PNNL-SA-186623. doi:10.1103/PhysRevMaterials.7.115802Dagle V., G.B. Collinge, M. Rahman, A.D. Winkelman, W. Hu, J.Z. Hu, and L. Kovarik, et al. 2023. Single-step conversion of ethanol into n-butene-rich olefins over metal catalysts supported on ZrO2-SiO2 mixed oxides. Applied Catalysis B: Environmental 331. PNNL-SA-181402. doi:10.1016/j.apcatb.2023.122707Davila Hernandez F.A., B. Jin, H. Pyles, S. Zhang, Z. Wang, T. Huddy, and A.K. Bera, et al. 2023. Directing polymorph specific calcium carbonate formation with de novo protein templates. Nature Communications 14. PNNL-SA-186141. doi:10.1038/s41467-023-43608-1Dempsey S., W. Cao, X. Wang, and S.R. Kass. 2023. Anion-Activated Bases and Nucleophiles Characterized by Photoelectron Spectroscopy. Journal of Physical Chemistry A 127, no. 42:8828–8833. PNNL-SA-187226. doi:10.1021/acs.jpca.3c04479Devaraj A., D.J. Barton, M.G. Wirth, and D.E. Perea. 2023. Nanoscale Mapping of Hydrogen Distribution in Nuclear Structural Materials Using Cryogenic Transfer Atom Probe Tomography. Microscopy and Microanalysis 29, no. Supplement 1:1553-1554. PNNL-SA-190379. doi:10.1093/micmic/ozad067.799Devaraj A., T. Liu, C. Park, and S. Sinogeikin. 2023. A High-Speed Rotational Diamond Anvil Cell for In Situ Analysis of Hierarchical Microstructural Evolution of Metallic Alloys during Extreme Shear Deformation. Microscopy and Microanalysis 29, no. Supplement 1:Art. No. 1980. PNNL-SA-185857. doi:10.1093/micmic/ozad067.1025Dhakal D., D.M. Driscoll, N. Govind, A.G. Stack, N. Rampal, G.K. Schenter, and C.J. Mundy, et al. 2023. The Evolution of Solvation Symmetry and Composition in Zn Halide Aqueous Solutions from Dilute to Extreme Concentrations. Physical Chemistry Chemical Physics 25, no. 34:22650-22661. PNNL-SA-181200. doi:10.1039/D3CP01559Adi Felice R., M.L. Mayes, R.M. Richard, D. Williams-Young, G. Chan, W.A. De Jong, and N. Govind, et al. 2023. A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of Chemical Theory and Computation 19, no. 20:7056-7076. PNNL-SA-184196. doi:10.1021/acs.jctc.3c00419Dong Z., A. Mukhtar, T.K. Ludwig, S.A. Akhade, S. Kang, B.C. Wood, and K. Grubel, et al. 2023. Efficient Pd on carbon catalyst for ammonium formate dehydrogenation: Effect of surface oxygen functional groups. Applied Catalysis B: Environmental 321. PNNL-SA-174225. doi:10.1016/j.apcatb.2022.122015Du J., and M. Zhang. 2023. Preventative studies should begin now for detecting AI-generated microscopy images. Matter 6, no. 6:1673–1674. PNNL-ACT-SA-10751. doi:10.1016/j.matt.2023.04.009El-Khoury P.Z. 2023. High Spatial Resolution Ambient Tip-Enhanced (Multipolar) Raman Scattering. Chemical Communications 59, no. 24:3536-3541. PNNL-SA-181782. doi:10.1039/D3CC00434AEl-Khoury P.Z. 2023. Tip-Enhanced Raman Chemical and Chemical Reaction Imaging in H2O with Sub-3 nm Spatial Resolution. Journal of the American Chemical Society 145, no. 12:6639–6642. PNNL-SA-182192. doi:10.1021/jacs.3c01626Engel M., V. Noel, S. Pierce, L. Kovarik, R.K. Kukkadapu, J.S. Lezama Pacheco, and O. Qafoku, et al. 2023. Structure and composition of natural ferrihydrite nano-colloids in anoxic groundwater. Water Research 238. PNNL-SA-181172. doi:10.1016/j.watres.2023.119990Escobar J.D., B. Gwalani, J.A. Silverstein, T. Ajantiwalay, C. Roach, L. Bergmann, and J. Fernandez dos Santos, et al. 2023. Rapid grain refinement and compositional homogenization in a cast binary Cu50Ni alloy achieved by friction stir processing. Materials Characterization 202. PNNL-SA-185784. doi:10.1016/j.matchar.2023.112999Escobar J.D., B.S. Taysom, G.J. Grant, S.A. Whalen, A. Soulami, and L. Li. 2023. Sensing and Control During Bulk SPP Richland, WA: Pacific Northwest National Laboratory. PNNL-34995Escobar J.D., J.A. Silverstein, F. Ishrak, L. Li, A. Soulami, S. Li, and A. Yu, et al. 2023. Microstructural evolution in shear-punch tests: A comparative study of pure Cu and Cu-Cr alloy. Materials Science and Engineering A. Structural Materials: Properties, Microstructure and Processing 886. PNNL-SA-189843. doi:10.1016/j.msea.2023.145715Eswaran S., M.V. Olarte, R.J. Rallo Moya, L.N. Marrlett, J.A. Harper, M.S. Anderson, and E.M. Shapiro, et al. 2023. HT Model: Using the Molecular Transformer for predicting hydrotreating reactions. Energy and Fuels 37, no. 19:14922–14935. PNNL-SA-186589. doi:10.1021/acs.energyfuels.3c02224Evans P.E., Y. Wang, P.V. Sushko, and Z. Dohnalek. 2023. Understanding Palladium–Tellurium Cluster Formation on WTe2: From a Kinetically Hindered Distribution to Thermodynamically Controlled Monodispersity. PNAS Nexus 2, no. 7:Art. No. pgad21. PNNL-SA-183645. doi:10.1093/pnasnexus/pgad212Ewing R.G., G.L. Hart, M.K. Nims, S.E. Murphy, S. Johnson, J. Chun, and E.H. Denis. 2023. Reducing ion diffusion at atmospheric pressure through intermingled positive and negative ions. International Journal of Mass Spectrometry 492. PNNL-SA-185511. doi:10.1016/j.ijms.2023.117115Feng R., Y. Chen, X. Zhang, B. Rousseau, P. Gao, P. Chen, and S.T. Mergelsberg, et al. 2023. Proton-regulated alcohol oxidation for high-capacity ketone-based flow battery anolyte. Joule 7, no. 7:1609-1622. PNNL-SA-174628. doi:10.1016/j.joule.2023.06.013Freixas V.M., J. Rouxel, Y. Nam, S. Tretiak, N. Govind, and S. Mukamel. 2023. X-ray and Optical circular dichroism as local and global ultrafast chiral probes of [12]helicene racemization. Journal of the American Chemical Society 145, no. 38:21012–21019. PNNL-SA-186772. doi:10.1021/jacs.3c07032French A.D., K.M. Melby, R.M. Cox, E.J. Bylaska, G.C. Eiden, E.W. Hoppe, and I.J. Arnquist, et al. 2023. Utilizing Metal Cation Reactions with Carbonyl Sulfide to Remove Isobaric Interferences in Tandem Inductively Coupled Plasma Mass Spectrometry Analyses. Spectrochimica Acta. Part B, Atomic Spectroscopy 207. PNNL-SA-179586. doi:10.1016/j.sab.2023.106754French A.D., S. Alcantar Anguiano, M. Bliss, J.W. Christ, M. di Vacri, R.L. Erikson, and K. Harouaka, et al. 2023. Mass spectrometric investigations into 3D printed parts to assess radiopurity as ultralow background materials for rare event physics detectors. Nuclear Instruments and Methods in Physics Research. Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 1047. PNNL-SA-176029. doi:10.1016/j.nima.2022.167830Fu Y., R.K. Singh, S. Feng, J. Liu, J. Xiao, J. Bao, and Z. Xu, et al. 2023. Understanding of Low-Porosity Sulfur Electrode for High-Energy Lithium-Sulfur Batteries. Advanced Energy Materials 13, no. 13:2203386. PNNL-SA-178343. doi:10.1002/aenm.202203386Galan B.R., J.O. Bigelow, W.G. Dougherty, W.S. Kassel, E.B. Hulley, M.L. Helm, and M.C. Rakowski DuBois, et al. 2023. Operando Mechanistic Studies of CO2 Hydrogenation by Ruthenium Complexes using High-Pressure NMR Spectroscopy. ACS Catalysis 13, no. 23:15611-15619. PNNL-SA-184605. doi:10.1021/acscatal.3c03908Gao P., S.E. Muller, J. Chun, L. Zhong, and Z.C. Kennedy. 2023. Effects of 2D filler on rheology of additive manufacturing polymers: Simulation and experiment on polyetherketoneketone-mica composites. Polymer 269. PNNL-SA-177886. doi:10.1016/j.polymer.2023.125722Ghosh S., S. Mukamel, and N. Govind. 2023. A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions. The Journal of Physical Chemistry Letters 14, no. 22:5203–5209. PNNL-SA-182190. doi:10.1021/acs.jpclett.3c00611Ginovska B., O.Y. Gutierrez-Tinoco, A.J. Karkamkar, M. Lee, J.A. Lercher, Y. Liu, and S. Raugei, et al. 2023. Bioinspired catalyst design principles: Progress in emulating properties of enzymes in synthetic catalysts. ACS Catalysis 13, no. 18:11883-11901. PNNL-SA-181497. doi:10.1021/acscatal.3c00320Graham T.R., B.N. Gartman, A. Bautista, L. Irwin, E.J. Shelby, D.L. Saunders, and T.J. Johnson, et al. 2023. Spectroscopic features of dissolved iodine in pristine and gamma-irradiated nitric acid solutions. Journal of Molecular Liquids 387. PNNL-SA-178034. doi:10.1016/j.molliq.2023.122631Graham T.R., J. Castillo, S.I. Sinkov, A.V. Gelis, G.J. Lumetta, and H.M. Cho. 2023. Multiplicity of Th(IV) and U(VI) HEH[EHP] chelates at low temperatures from concentrated nitric acid extractions. Inorganic Chemistry 62, no. 2:792–801. PNNL-SA-176854. doi:10.1021/acs.inorgchem.2c03307Graham T.R., Y. Wei, E.D. Walter, E.T. Nienhuis-Marcial, J. Chun, G.K. Schenter, and K.M. Rosso, et al. 2023. Tracking nitrite’s deviation from Stokes-Einstein predictions with pulsed field gradient 15N NMR spectroscopy. Chemical Communications 59, no. 97:14407-14410. PNNL-SA-189626. doi:10.1039/d3cc04168aGrubel K., W.S. Rosenthal, S. Autrey, N.J. Henson, K. Koh, S.E. Flowers, and T.A. Blake. 2023. SN2 Solution Phase Kinetics for Iodoalkane-DABCO Reactions: An Experimental, Computational and Uncertainty Analysis Study. Physical Chemistry Chemical Physics 25, no. 9:6914-6926. PNNL-SA-179160. doi:10.1039/d2cp05286eHagos S.M., Z. Feng, S. Tai, and J. Chen. 2023. Regional variability in the environmental controls of precipitation regimes in the tropics. Journal of Geophysical Research: Atmospheres 128, no. 18:Art. No. e2023JD038927. PNNL-SA-177978. doi:10.1029/2023JD038927Hahn N.T., E.P. Kamphaus, Y. Chen, V. Murugesan, K.T. Mueller, L. Cheng, and K.R. Zavadil. 2023. Magnesium Battery Electrolytes with Improved Oxidative Stability Enabled by Selective Solvation in Fluorinated Solvents. ACS Applied Energy Materials 6, no. 6:3264–3277. PNNL-SA-180089. doi:10.1021/acsaem.2c03836Hall G.B., E.L. Campbell, N.P. Bessen, T.R. Graham, H.M. Cho, M.D. RisenHuber, and F.D. Heller, et al. 2023. Extraction of Nitric Acid and Uranium with DEHiBA Under High Loading Conditions. Inorganic Chemistry 62, no. 17:6711–6721. PNNL-SA-181489. doi:10.1021/acs.inorgchem.3c00288Han J., L. Wang, W. Cao, Q. Yuan, X. Zhou, S. Liu, and X. Wang. 2023. Photogeneration of Singlet Oxygen Catalyzed by Hexafluoroisopropanol for Selective Degradation of Dyes. iScience 26, no. 8:Art. No. 107306. PNNL-SA-185778. doi:10.1016/j.isci.2023.107306Han K., J.D. Bazak, R.L. Sacci, Y. Chen, T. Bennett, J. Nanda, and V. Murugesan. 2023. Halide Substitution Effects on Lithium-Ion Diffusion in Protonated Antiperovskites. Journal of Physical Chemistry C 127, no. 9:4451–4458. PNNL-SA-178430. doi:10.1021/acs.jpcc.2c09097Harris B.S., K.K. Bejagam, and M.D. Baer. 2023. Development of a Systematic and Extensible Force Field for Peptoids (STEPs). Journal of Physical Chemistry B 127, no. 29:6573-6584. PNNL-SA-183388. doi:10.1021/acs.jpcb.3c01424Haufe C.R., I.J. Arnquist, F.T. Avignone, A. Barabash, C.J. Barton, K.H. Bhimani, and E. Blalock, et al. 2023. Modeling backgrounds for the majorana demonstrator. In Low Radioactivity Technique (LRT 2022) Proceedings of the 8th International Workshop on Low Radioactivity Techniques, June 14-17, 2022, Rapid City, IA., AIP Proceedings, edited by J. Heise and R.W. Schnee, 2905, Paper No.100001. Melville, New York:AIP Publishing. PNNL-SA-177042. doi:10.1063/5.0161379Heo J., B.K. McNamara, D. Li, and E.C. Buck. 2023. Irradiation Effect on Noble Metal Particles in Water Using In situ Liquid Cell STEM Observation. Microscopy and Microanalysis 29, no. Suppl 1:1557–1558. PNNL-SA-182172. doi:10.1093/micmic/ozad067.801Hua F., M. Wang, G. Li, B. Peng, C. Liu, M. Zheng, and S.A. Stein, et al. 2023. QASMTrans: A QASM Quantum Transpiler Framework for NISQ Devices. In Proceedings of the SC '23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (SC-W 2023), November 12-17, 2023, Denver, CO, 1468–1477. New York, New York:Association for Computing Machinery. PNNL-SA-188499. doi:10.1145/3624062.3624222Huestis P.I., L.M. Anovitz, L.M. Anovitz, A.I. Kolesnikov, G. Jensen, J.G. Barker, and M. Bleuel, et al. 2023. Effects of Y-Irradiation, Cation Size and Salt Concentration on the Aggregation of Boehmite Nanoplatelets. Journal of Physical Chemistry C 127, no. 10:4896–4904. PNNL-SA-179765. doi:10.1021/acs.jpcc.2c07749Intan N.N., and J. Pfaendtner. 2023. Role of Surface Features on the Initial Dissolution of CH3NH3PbI3 Perovskite in Liquid Water: An Ab Initio Molecular Dynamics Study. ACS Nano 17, no. 22:22371–22387. PNNL-SA-191591. doi:10.1021/acsnano.3c04601Jaegers N.R., N.M. Washton, Y. Wang, and J.Z. Hu. 2023. High-Field Nuclear Magnetic Resonance (NMR) Spectroscopy. In Springer Handbook of Advanced Catalyst Characterization, edited by I.E. Wachs and M.A. Banares. 757-785. Cham:Springer Handbooks, Springer. PNNL-SA-149937. doi:10.1007/978-3-031-07125-6_34Jankovic J., K. Decker, K. Dooley, M. Monetti, R.M. Ozanich, and O.M. Primera-Pedrozo. 2023. Handheld Raman Spectrometers: Assessment Report Richland, WA: Pacific Northwest National Laboratory. PNNL-35485Jeong H., D. Nguyen, Y. Yang, D. Buchholz, G. Evmenenko, J. Guo, and F. Yang, et al. 2023. Electrolyte Reactivity on MgV2O4 Cathode Surface. ACS Applied Materials & Interfaces 15, no. 41:48072–48084. PNNL-SA-185103. doi:10.1021/acsami.3c07875Jiang W., L. Kovarik, K. Kruska, Y. Fu, Z. Hu, L. Shao, and W. Setyawan. 2023. Behavior and properties of helium cavities in ductile-phase-toughened tungsten irradiated with He+ ions at an elevated temperature. Materialia 29. PNNL-SA-182610. doi:10.1016/j.mtla.2023.101789Jiang W., L. Kovarik, M.G. Wirth, Z. Zhu, N.L. Canfield, L.M. Seymour, and L.M. Bagaasen, et al. 2023. Ion irradiation study of lithium silicates for fusion blanket applications. Journal of Nuclear Materials 576. PNNL-SA-177177. doi:10.1016/j.jnucmat.2023.154281Jiang Y., Z. Hu, Y. Yang, P. Peng, C. Zhong, H. Sun, and Z. Sun, et al. 2023. Beyond Duality: Rationalizing Repulsive Coulomb Barriers in Host-Guest Cyclodextrin-Dodecaborate Complexes. The Journal of Physical Chemistry Letters 14, no. 30:6736–6742. PNNL-SA-185596. doi:10.1021/acs.jpclett.3c01345Kallupalayam Ramasamy K., M.F. Guo, U. Sanyal, and L. Meyer. 2023. Mixed Oxygenate Conversion to Sustainable Aviation Fuel via Ketones Intermediate Richland, WA: Pacific Northwest National Laboratory. PNNL-34857Kanbargi N., D. Hoskins, S. Gupta, Z. Yu, Y. Shin, Y. Qiao, and D.R. Merkel, et al. 2023. A Renewable Lignin-based Thermoplastic Adhesive for Steel Joining. European Polymer Journal 189. PNNL-SA-187897. doi:10.1016/j.eurpolymj.2023.111981Karlsson T.Y., S.C. Middlemas, M. Nguyen, M.E. Woods, K. Tolman, V. Glezakou, and S.D. Herrmann, et al. 2023. Synthesis and Thermophysical Property Determination of NaCl-PuCl3 Salts. Journal of Molecular Liquids 387. PNNL-SA-180888. doi:10.1016/j.molliq.2023.122636Kaspar T.C., S.R. Spurgeon, K.H. Yano, B.E. Matthews, M.E. Bowden, C.L. Ophus, and H. Kim, et al. 2023. Role of structural defects in mediating disordering processes at irradiated epitaxial Fe3O4/Cr2O3 interfaces. Physical Review Materials 7, no. 9:Art. No. 093604. PNNL-SA-181888. doi:10.1103/PhysRevMaterials.7.093604Kautz D.J., X. Cao, P. Gao, B.E. Matthews, Y. Xu, K. Han, and F.O. Omenya, et al. 2023. Designing Electrolytes With Controlled Solvation Structure for Fast-Charging Lithium-Ion Batteries. Advanced Energy Materials 13, no. 35:Art. No. 2301199. PNNL-SA-184367. doi:10.1002/aenm.202301199Kautz E.J., A. Zelenyuk-Imre, B. Gwalani, M.J. Olszta, M.C. Phillips, M. Manard, and C. Kimblin, et al. 2023. Impact of environmental oxygen on nanoparticle formation and agglomeration in aluminum laser ablation plumes. Journal of Chemical Physics 159, no. 17:174303. PNNL-SA-187179. doi:10.1063/5.0167400Kautz E.J., M. Song, S.L. Riechers, A.M. Koziol, S.A. Briggs, K.H. Yano, and R. Prabhakaran, et al. 2023. Influence of processing on secondary phase formation and microstructural evolution at U-10Mo alloy and Zr interlayer interfaces. Journal of Alloys and Compounds 969. PNNL-SA-182384. Khivantsev K., N.R. Jaegers, H.A. Aleksandrov, I. Song, X. Pereira Hernandez, M.H. Engelhard, and J. Tian, et al. 2023. Single Ru(II) ions on ceria as a highly active catalyst for abatement of NO. Journal of the American Chemical Society 145, no. 9:5029-5040. PNNL-SA-181740. doi:10.1021/jacs.2c09873Kim M., J. Yu, S. Shin, H.M. Johnson, R.K. Motkuri, and P.K. Thallapally. 2023. Enhanced Iodine Capture Using a Postsynthetically Modified Thione-Silver Zeolitic Imidazole Framework. ACS Applied Materials & Interfaces 15, no. 47:54702-54710. PNNL-SA-191914. doi:10.1021/acsami.3c13800Kim M., S.K. Nune, J. Yu, J. Liu, and P.K. Thallapally. 2023. Extending Magnetic Core Shell Nanoparticle Extraction Technology to Cesium and Antimony Removal from Geothermal Brines in New Zealand Richland, WA: Pacific Northwest National Laboratory. PNNL-34393Kim S., M. Lee, D.M. Camaioni, O.Y. Gutierrez, V. Glezakou, N. Govind, and T. Huthwelker, et al. 2023. Self-organization of 1-propanol at H-ZSM-5 Brønsted acid sites. JACS Au 3, no. 9:2487–2497. PNNL-SA-179083. doi:10.1021/jacsau.3c00259Kluherz K., S.T. Mergelsberg, J.J. De Yoreo, and D.R. Gamelin. 2023. Structure and Stability of the Iodide Elpasolite, Cs2AgBiI6. Chemistry of Materials 35, no. 14:5699–5708. PNNL-SA-182221. doi:10.1021/acs.chemmater.3c01511Knight B.M., K.J. Edgar, J.J. De Yoreo, P.M. Dove, and P.M. Dove. 2023. Chitosan as a Canvas for Studies of Macromolecular Controls on CaCO3 Biological Crystallization. Biomacromolecules 24, no. 3:1078 - 1102. PNNL-SA-181939. doi:10.1021/acs.biomac.2c01394Koishybay A., C. Umhey, C. Kuo, K.J. Groden, J. Mcewen, A.M. Karim, and D.F. Shantz. 2023. Elucidating the Effect of Ion Exchange Protocol on the Copper Exchange Efficacy, Copper Siting, and SCR activity in Cu-SSZ-13. ChemPhysChem 24, no. 13:Art. No. e202300271. PNNL-SA-184502. doi:10.1002/cphc.202300271Kringle L.M., B.D. Kay, and G.A. Kimmel. 2023. Dynamic Heterogeneity and Kovacs' Memory Effects in Supercooled Water. Journal of Physical Chemistry B 127, no. 17:3919–3930. PNNL-SA-182629. doi:10.1021/acs.jpcb.3c01465Kringle L.M., B.D. Kay, and G.A. Kimmel. 2023. Structural relaxation of water during rapid cooling from ambient temperatures. The Journal of Chemical Physics 159, no. 6:Art. No. 064509. PNNL-SA-184979. doi:10.1063/5.0157046Kuang W., B.W. Arey, A. Dohnalkova, L. Kovarik, B. Mills, N.C. Menon, and R.J. Seffens, et al. 2023. Multi-Scale Imaging of High-Pressure Hydrogen induced Damage in EPDM Rubber Using X-ray Microcomputed Tomography, Helium-Ion Microscopy and Transmission Electron Microscopy. International Journal of Hydrogen Energy 48, no. 23:8573-8587. PNNL-SA-177303. doi:10.1016/j.ijhydene.2022.12.004Kumar N., W. Rishko, K.R. Fiedler, A.M. Hollas, J. Chun, and S. Johnson. 2023. Correlations between molecular structure, solvation topology, and transport properties of aqueous organic flow battery electrolyte solutions. ACS Materials Letters 5, no. 11:3050–3057. PNNL-SA-188569. doi:10.1021/acsmaterialslett.3c00838Lahiri N., D. Song, X. Zhang, X. Huang, K.A. Stoerzinger, O.Q. Carvalho, and P.P. Adiga, et al. 2023. Interplay between Facets and Defects during the Dissociative and Molecular Adsorption of Water on Metal Oxide Surfaces. Journal of the American Chemical Society 145, no. 5:2930-2940. PNNL-SA-178848. doi:10.1021/jacs.2c11291Lahiri N., Q. Miller, R. Cao, C. Depp, and H.T. Schaef. 2023. Facile Metal Release from Pore-lining Phases Enables Unique Carbonate Zonation in a Basalt Carbon Mineralization Demonstration. Environmental Science & Technology 57, no. 32:11843–11851. PNNL-SA-182643. doi:10.1021/acs.est.3c02075Latta D., K.M. Rosso, M.M. Scherer, and M.M. Scherer. 2023. Tracking initial Fe(II)-driven ferrihydrite transformation: A Mössbauer spectroscopy and isotope investigation. ACS Earth and Space Chemistry 7, no. 10:1814–1824. PNNL-SA-190780. doi:10.1021/acsearthspacechem.2c00291Lee S., C. Burns, J. Chun, T. Jin, D. Kim, R.L. Russell, and W.C. Eaton, et al. 2023. Physical and Flow Properties of Glass-Forming Chemicals (V2O5, SnO, SnO2, Cr2O3, FeCr2O4, and ZrSiO4) and Mixtures Richland, WA: Pacific Northwest National Laboratory. Physical and Flow Properties of Glass-Forming Chemicals (V2O5, SnO, SnO2, Cr2O3, FeCr2O4, and ZrSiO4) and MixturesLegg B.A., and J.J. De Yoreo. 2023. Effects of Size and Shape on the Tolerances for Misalignment and Probabilities for Successful Oriented Attachment of Nanoparticles. Langmuir 39, no. 8:2985–2994. PNNL-SA-172578. doi:10.1021/acs.langmuir.2c02789Legg B.A., S. Lee, J. Garcia, H. Iddir, T.T. Fister, and V. Murugesan. 2023. Uptake of Pb and formation of mixed (Ba,Pb)SO4 monolayers on barite during cyclic exposure to lead-containing sulfuric acid. ACS Applied Materials & Interfaces 15, no. 8:10593–10605. PNNL-SA-182085. doi:10.1021/acsami.2c18399Leshchev D., A. Valentine, P. KIm, A. Mills, S. Roy, A. Chakraborty, and E. Biasin, et al. 2023. Revealing Excited State Trajectories on Potential Energy Surfaces with Atomic Resolution in Real Time. Angewandte Chemie International Edition 62, no. 28:Art. No. e202304615. PNNL-SA-190998. doi:10.1002/anie.202304615Li D., Q. Chen, J. Chun, K. Fichthorn, J.J. De Yoreo, and H. Zheng. 2023. Nanoparticle Assembly and Oriented Attachment: Correlating Controlling Factors to the Resulting Structures. Chemical Reviews 123, no. 6:3127–3159. PNNL-SA-178286. doi:10.1021/acs.chemrev.2c00700Li Y., Y. Zhou, W. Guo, X. Zhang, Y. Huang, E. He, and R. Li, et al. 2023. Molecular imaging reveals two distinct mixing states of PM2.5 particles sampled in a typical Beijing winter pollution case. Environmental Science & Technology 57, no. 15:6273–6283. PNNL-SA-169463. doi:10.1021/acs.est.2c08694Li Z., B. Ozdogru, B. Bal, M.E. Bowden, A. Choi, Y. Zhang, and H. Wang, et al. 2023. The Role of Transition Metals on Chemo-Mechanical Instabilities in Prussian Blue Analogues For K-ion Batteries: The Case Study on KNHCF Versus KMHCF. Advanced Energy Materials 13, no. 32:Art. No. 2301329. PNNL-SA-179465. doi:10.1002/aenm.202301329Li Z., Y. Lyu, Z. Ran, Y. Wang, Y. Zhang, N. Lu, and M. Wang, et al. 2023. Enhanced magnetization in CoFe2O4 through hydrogen doping. Advanced Functional Materials 33. PNNL-SA-181734. doi:10.1002/adfm.202212298Liang Y., H.M. Job, R. Feng, F.C. Parks, A.M. Hollas, X. Zhang, and M.E. Bowden, et al. 2023. High-throughput solubility determination for data-driven materials design and discovery in redox flow battery research. Cell Reports Physical Science 4, no. 10:Art. No. 101633. PNNL-SA-182963. doi:10.1016/j.xcrp.2023.101633Lim H., C. Venkata Subban, D. Nguyen, T.S. Nasoetion, T. Liu, K. Han, and B. Modachur Sivakumar, et al. 2023. Room Temperature Electrorefining of Rare Earth Metals from End-of-use Nd-Fe-B Magnets Richland, WA: Pacific Northwest National Laboratory. PNNL-34948Lim H., W. Kwak, D. Nguyen, W. Wang, W. Xu, and J. Zhang. 2023. Three-Dimensionally Semi-Ordered Macroporous Air Electrodes for Metal-Oxygen Batteries. Journal of Materials Chemistry A 11, no. 11:5746-5753. PNNL-SA-180310. doi:10.1039/D2TA09442HLiu G., Y. He, Z. Liu, H. Wan, Y. Xu, H. Deng, and J. Zhang, et al. 2023. In situ visualization of the pinning effect of planar defects on Li ion insertion. Nano Letters 23, no. 15:6839–6844. PNNL-SA-166145. doi:10.1021/acs.nanolett.3c00712Liu J., Z. Zhang, X. Li, M. Zong, Y. Wang, S. Wang, and P. Chen, et al. 2023. Machine Learning Assisted Phase and Size-Controlled Synthesis of Iron Oxide Particles. Chemical Engineering Journal 473. PNNL-SA-188720. doi:10.1016/j.cej.2023.145216Liu L., B.A. Legg, W.T. Smith, L.M. Anovitz, L.M. Anovitz, X. Zhang, and R.J. Harper, et al. 2023. Predicting outcomes of nanoparticle attachment by connecting atomistic, interfacial, particle, and aggregate scales. ACS Nano 17, no. 16:15556-15567. PNNL-SA-182308. doi:10.1021/acsnano.3c02145Liu L., M. Sassi, X. Zhang, E. Nakouzi, L. Kovarik, S. Xue, and B. Jin, et al. 2023. Understanding the mechanisms of anisotropic dissolution in metal oxides by applying radiolysis simulations to liquid-phase TEM. Proceedings of the National Academy of Sciences (PNAS) 120, no. 23:Art. No. e2101243120. PNNL-SA-180523. doi:10.1073/pnas.2101243120Liu L., P. Chen, X. Zhang, L. Kovarik, J.J. De Yoreo, J. Liu, and M.L. Sushko. 2023. Solution synthesis of two-dimensional zinc oxide (ZnO)/molybdenum disulfide (MoS2) heterostructure through reactive templating for enhanced visible-light degradation of rhodamine B. Advanced Composites and Hybrid Materials 6, no. 6:Art. No. 223. PNNL-SA-187731. doi:10.1007/s42114-023-00780-8Liu T., C. Li, M.J. Olszta, J. Tao, and A. Devaraj. 2023. Directly Monitoring the Shift in Corrosion Mechanisms of a Model FeCrNi Alloy Driven by Electric Potential. npj Materials Degradation 7. PNNL-SA-179549. doi:10.1038/s41529-023-00357-2Logan A.D., S. Shree, S. Chakravarthi, N. Yama, C. Pederson, K. Hestroffer, and F. Hatami, et al. 2023. Triply-Resonant Sum Frequency Conversion with Gallium Phosphide Ring Resonators. Optics Express 31, no. 2:Art. No. 1516. PNNL-SA-176763. doi:10.1364/OE.473211Lonergan C.E., J.D. Erickson, M.K. Kelly-Gorham, O.M. Primera-Pedrozo, M.J. Wilhelm, B.M. Forland, and K.D. Hughey, et al. 2023. Using synthetic infrared spectra derived from n/k optical constants for standoff detection of chemical deposits. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXIV; SPIE Defense + Commercial Sensing, April 30-May 5, 2023, Orlando, FL. Proceedings of the SPIE, edited by J.A. Guicheteau and C.R. Howle, 12541, Paper No. 1254109. PNNL-SA-184155. doi:10.1117/12.2663579Loughran R.P., T. Hurley, A. Gladysiak, A. Chidambaram, K. Khivantsev, E.D. Walter, and T.R. Graham, et al. 2023. CO2 capture from wet flue gas using a water-stable and cost-effective metal-organic framework. Cell Reports Physical Science 4, no. 7:Art. No. 101470. PNNL-SA-171951. doi:10.1016/j.xcrp.2023.101470Lukoyanov D., Z. Yang, K. Shisler, J.W. Peters, S. Raugei, D.R. Dean, and L.C. Seefeldt, et al. 2023. A Conformational Equilibrium in the Nitrogenase MoFe Protein with an a-V70I Amino Acid Substitution Illuminates the Mechanism of H2 Formation. Faraday Discussions 243. PNNL-SA-179825. doi:10.1039/D2FD00153EMa R., C.R. O'Connor, G.B. Collinge, S.I. Allec, M. Lee, and Z. Dohnalek. 2023. The Role of Surface Hydroxyls in the Mobility of Carboxylates on Surfaces: Dynamics of Acetate on Anatase TiO2(101). The Journal of Physical Chemistry Letters 14, no. 10:2542-2550. PNNL-SA-180880. doi:10.1021/acs.jpclett.3c00175Malkin A.J., P.G. Vekilov, and J.J. De Yoreo. 2023. The life and accomplishments of Alex Chernov. Journal of Crystal Growth 608. PNNL-SA-182083. doi:10.1016/j.jcrysgro.2023.127108Mantilla A.B., B.E. Matthews, Y. Gu, and P.Z. El-Khoury. 2023. Selective Plasmon-Induced Oxidation of 4-Aminothiophenol on Silver Nanoparticles. Journal of Physical Chemistry C 127, no. 17:8048–8053. PNNL-SA-182188. doi:10.1021/acs.jpcc.3c01204Masiello A., J.W. Vant, C.S. Brauer, and T.A. Blake. 2023. Analysis of the rotationally-resolved infrared spectrum of CD379Br and CD381Br between 900 and 1400cm-1. Journal of Molecular Spectroscopy 393. PNNL-SA-180056. doi:10.1016/j.jms.2023.111760Mathai S., D.P. Veghte, L. Kovarik, C. Mazzoleni, K. Tseng, S. Bucci, and T. Capek, et al. 2023. Optical Properties of Individual Tar Balls in the Free Troposphere. Environmental Science & Technology 57, no. 44:16834-16842. PNNL-SA-185434. doi:10.1021/acs.est.3c03498Mato J., S.Y. Willow, J. Werhahn, and S.S. Xantheas. 2023. The back door to the surface hydrated electron. The Journal of Physical Chemistry Letters 14, no. 36:8221-8226. PNNL-SA-182580. doi:10.1021/acs.jpclett.3c01479Matthews B.E., J.J. Neeway, L. Nava-Farias, J. Marcial, B.W. Arey, J.A. Soltis, and L. Kovarik, et al. 2023. Micro- and Nanoscale Surface Analysis of Late Iron Age Glass from Broborg, a Vitrified Swedish Hillfort. Microscopy and Microanalysis 29, no. 1:50–68. PNNL-SA-163973. doi:10.1093/micmic/ozac032Mehendale S.G., B. Peng, N. Govind, and Y. Alexeev. 2023. Exploring Parameter Redundancy in the Unitary Coupled-Cluster Ansatze for Hybrid Variational Quantum Computing. Journal of Physical Chemistry A 127, no. 20:4526–4537. PNNL-SA-181544. doi:10.1021/acs.jpca.3c00550Mejia Rodriguez D., A. Kunitsa, J.L. Fulton, E. Apra, and N. Govind. 2023. G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions. Journal of Physical Chemistry A 127, no. 46:9684-9694. PNNL-SA-182129. doi:10.1021/acs.jpca.3c04419Mejia Rodriguez D., E. Apra, J. Autschbach, N.P. Bauman, E.J. Bylaska, N. Govind, and J.R. Hammond, et al. 2023. NWChem: Recent and Ongoing Developments. Journal of Chemical Theory and Computation 19, no. 20:7077–7096. PNNL-SA-184233. doi:10.1021/acs.jctc.3c00421Mejia Rodriguez D., H. Kim, N.C. Sadler, X. Li, P. Bohutskyi, M. Valiev, and W. Qian, et al. 2023. PTM-Psi: A Python Package to Facilitate the Computational Investigation of Post-Translational Modification on Protein Structures and Their Impacts on Dynamics and Functions. Protein Science 32, no. 12:Art. No. e4822. PNNL-SA-186993. doi:10.1002/pro.4822Mergelsberg S.T., B.P. Rajan, B.A. Legg, L. Kovarik, S.D. Burton, G.M. Bowers, and M.E. Bowden, et al. 2023. Nanoscale Mg-Depleted Layers Slow Carbonation of Forsterite (Mg2SiO4) When Water Is Limited. Environmental Science & Technology Letters 10, no. 1:98–104. PNNL-SA-178504. doi:10.1021/acs.estlett.2c00866Mevawala C.R., K.P. Brooks, M.E. Bowden, H. Breunig, B.L. Tran, O.Y. Gutierrez-Tinoco, and S. Autrey, et al. 2023. The ethanol - ethyl acetate system as a biogenic hydrogen carrier. Energy Technology 11, no. 1:Art. No. 2200892. PNNL-SA-169753. doi:10.1002/ente.202200892Minutoli M., M. Halappanavar, E. Apra, P.Z. El-Khoury, and N. Govind. 2023. Graman: Graph Network Based Simulator for Forecasting Molecular Polarizability Richland, WA: Pacific Northwest National Laboratory. PNNL-34961Moitra D., N. Mokhtari-Nori, K. Siniard, L. Qiu, J. Fan, Z. Dong, and W. Hu, et al. 2023. High-Performance CO2 Capture from Air by Harnessing the Power of CaO- and Superbase-Ionic-Liquid-Engineered Sorbents. ChemSusChem 16, no. 20:Art. No. e20230080. PNNL-SA-192731. doi:10.1002/cssc.202300808Muller S.E., M.P. Prange, Z. Lu, W.S. Rosenthal, and J.A. Bilbrey. 2023. An open database of computed bulk ternary transition metal dichalcogenides. Scientific Data 10. PNNL-SA-177921. doi:10.1038/s41597-023-02103-4Mutlu E., A.R. Panyala, N. Gawande, A. Bagusetty, J.G. Glabe, J. Kim, and K. Kowalski, et al. 2023. TAMM: Tensor Algebra for Many-body Methods. The Journal of Chemical Physics 159, no. 2:Art. No. 02480. PNNL-SA-169718. doi:10.1063/5.0142433Nakouzi E., S.N. Kerisit, B.A. Legg, S.B. Yadav, D. Li, A.G. Stack, and C.J. Mundy, et al. 2023. Solution structure and hydration forces between mica and hydrophilic versus hydrophobic surfaces. Journal of Physical Chemistry C 127, no. 5:2741–2752. PNNL-SA-179604. doi:10.1021/acs.jpcc.2c09120Neeway J.J., J. Reiser, S.N. Kerisit, R.A. Reyes, R.C. Daniel, G.L. Smith, and R.M. Asmussen, et al. 2023. Effect of composition on the corrosion behavior of 24 statistically-designed alkali-borosilicate waste glasses. Journal of Nuclear Materials 586. PNNL-SA-185207. doi:10.1016/j.jnucmat.2023.154674Nguyen M., V. Glezakou, R. Rousseau, and P.D. Paviet. 2023. Exploring NaCl-PuCl3 Molten Salts with Machine Learning Interatomic Potentials and Graph Theory. Applied Materials Today 35. PNNL-SA-185810. doi:10.1016/j.apmt.2023.101951Nienhuis-Marcial E.T., T.R. Graham, N.L. DAnnunzio, M.I. Kowalska, J.A. Laverne, T.M. Orlando, and J.G. Reynolds, et al. 2023. Cations Impact Radical Reaction Dynamics in Concentrated Multicomponent Aqueous Solutions. The Journal of Chemical Physics 158, no. 22:Art. No. : 224503. PNNL-SA-183737. doi:10.1063/5.0153132Nimmrich A., M. Panman, O. Berntsson, E. Biasin, S. Niebling, J. Petersson, and M. Hoernke, et al. 2023. Solvent-dependent structural dynamics in the ultrafast photodissociation reaction of triiodide observed with Time-Resolved X-ray Solution Scattering. Journal of the American Chemical Society 149, no. 29:15754-15765. PNNL-SA-190436. doi:10.1021/jacs.3c00484O'Brien S., J. Christudasjustus, E. Delvecchio, N. Birbilis, and R. Gupta. 2023. Microstructure and corrosion of CrFeMnV multi-principal element alloy. Corrosion Science 222. PNNL-SA-183614. doi:10.1016/j.corsci.2023.111403O'Connor C.R., M.F. Calegari Andrade, A. Selloni, and G.A. Kimmel. 2023. Elucidating the Water-Anatase TiO2(101) Interface Structure Using Infrared Signatures and Molecular Dynamics. The Journal of Chemical Physics 159, no. 10:Art. No. 104707. PNNL-SA-189813. doi:10.1063/5.0161895O'Neil L., T.E. Carroll, E.M. Abdelhadi, M.D. Watson, C.L. Hammer, and M.B. Psarakis. 2023. Sample Cybersecurity Clauses for EV Charging Infrastructure Procurements Richland, WA: Pacific Northwest National Laboratory. PNNL-34454Oostrom M.T., S.M. Akers, N. Garret, E. Hanson, W.J. Shaw, and J.A. Laureanti. 2023. Classifying Metal-Binding Sites with Neural Networks. Protein Science 32, no. 3:Art. No. e4591. PNNL-SA-177378. doi:10.1002/pro.4591Park S., E.D. Walter, Z.C. Soderquist, S.I. Sinkov, and H.M. Cho. 2023. Temperature Dependence of Nuclear Quadrupole Resonance and the Observation of Metal-Ligand Covalency in Actinide Complexes: 35Cl in Cs2UO2Cl4. Journal of Physical Chemistry A 127, no. 40:8347–8353. PNNL-SA-185388. doi:10.1021/acs.jpca.3c04657Patil S., K. Koirala, M.J. Crafton, G. Yang, W. Tsai, B.D. Mccloskey, and C. Wang, et al. 2023. Enhanced Electrochemical Performance of Disordered Rocksalt Cathodes Enabled by a Graphite Conductive Additive. ACS Applied Materials & Interfaces 15, no. 33:39253-39264. PNNL-SA-184326. doi:10.1021/acsami.3c05619Perdew J.P., S. ur Rahman Chowdhur, C. Shahi, A.D. Kaplan, D. Song, and E.J. Bylaska. 2023. Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer. Journal of Physical Chemistry A 127, no. 1:384–389. PNNL-SA-179367. doi:10.1021/acs.jpca.2c07590Peterson B.N., A.C. Morales, J. Tomlin, C. Gorman, P. Christ, S.A. Sharpe, and S. Huston, et al. 2023. Chemical Characterization of Microplastic Particles Formed in Airborne Waste Discharged from Sewer Pipe Repairs. Environmental Science: Processes & Impacts 25, no. 10:1718-1731. PNNL-SA-187207. doi:10.1039/D3EM00193HPeterson K.A., B.E. Bernacki, T.J. Johnson, and T.L. Myers. 2023. Comparison of methods to derive infrared optical constants for organic materials for optical modeling. In Algorithms, Technologies, and Applications for Multispectral and Hyperspectral Imaging XXIX. April 30 - May5, 2023, Orlando, FL. Proceedings of the SPIE, edited by M. Velez-Reyes and D.W. Messinger, 12519, Paper No. 1251904. Bellingham, Washington:SPIE. PNNL-SA-183982. doi:10.1117/12.2663510Pole M., Z. Lu, T. Ajantiwalay, M.J. Olszta, S. Tripathi, A. Yu, and H.S. Mehta, et al. 2023. Modes of Strain Accommodation in Cu-Nb Nanolayered Thin Film on Indentation and Cyclic Shear. Surfaces and Interfaces 37. PNNL-SA-179422. doi:10.1016/j.surfin.2023.102712Poulter B.I., E. Biasin, S.H. Nowak, T. Kroll, R. Alonso-Mori, R.W. Schoenlein, and N. Govind, et al. 2023. Uncovering the 3d and 4d Electronic Interactions in Solvated Ru Complexes with 2p3d Resonant Inelastic X-ray Scattering. Inorganic Chemistry 62, no. 25:9904–9911. PNNL-SA-183151. doi:10.1021/acs.inorgchem.3c00919Pouvreau M., Q. Guo, H. Wang, G.K. Schenter, C.I. Pearce, A.E. Clark, and K.M. Rosso. 2023. An Efficient Reactive Force Field without Explicit Coordination Dependence for Studying Caustic Aluminum Chemistry. The Journal of Physical Chemistry Letters 14, no. 30:6743-6748. PNNL-SA-184652. doi:10.1021/acs.jpclett.3c01176Prabhakaran V., G. Agarwal, J. Howard, S. Wi, V. Shutthanandan, D. Nguyen, and L.P. Soule, et al. 2023. Coordination-dependent chemical reactivity of TFSI anions at a Mg metal interface. ACS Applied Materials & Interfaces 15, no. 5:7518–7528. PNNL-SA-178429. doi:10.1021/acsami.2c18477Prabhakaran V., G.E. Johnson, and J. Laskin. 2023. Ion Soft Landing: A Unique Tool for Understanding Electrochemical Processes. Current Opinion in Electrochemistry 40. PNNL-SA-185331. doi:10.1016/j.coelec.2023.101310Prabhakaran V., L.E. Strange, R. Kalsar, O.A. Marina, P. Upadhyay, and V.V. Joshi. 2023. Investigating Electrochemical Corrosion at Mg Alloy-Steel Joint Interface Using Scanning Electrochemical Cell Impedance Microscopy (SECCIM). Scientific Reports 13. PNNL-SA-170379. doi:10.1038/s41598-023-39961-2Prange M.P., N. Govind, P. Stinis, E.S. Ilton, and A.A. Howard. 2023. A Multifidelity and Multimodal Machine Learning Approach for Extracting Bonding Environments of Impurities and Dopants from X-ray Spectroscopies Richland, WA: Pacific Northwest National Laboratory. PNNL-34996Prange M.P., S.T. Mergelsberg, and S.N. Kerisit. 2023. Structural Water in Amorphous Carbonate Minerals: Ab Initio Molecular Dynamics Simulations of X-ray Pair Distribution Experiments. Physical Chemistry Chemical Physics 25, no. 9:6768-6779. PNNL-SA-178995. doi:10.1039/D2CP04881GPrimera-Pedrozo O.M., J.D. Erickson, C.E. Lonergan, S.D. Burton, B.E. Bernacki, T.L. Myers, and T.J. Johnson. 2023. Preparation and Characterization Methods of Thin Layer Samples for Standoff Detection. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXIV; SPIE Defense + Commercial Sensing, April 30-May 5, 2023, Orlando, FL. Proceedings of the SPIE, edited by J.A. Guicheteau and C.R. Howle, 12541, Paper No. 125410Q. Bellingham, Washington:SPIE. PNNL-SA-184156. doi:10.1117/12.2663444Qiao Y., S. Ko, A. Samanta, D.R. Merkel, Y. Shin, A.D. Guzman, and E.K. Nickerson, et al. 2023. A Micro-scale Numerical Investigation of Internal and Interfacial Void Defects in Adhesive on Failure Behavior of Adhesively-Bonded Materials with Rough Surfaces. In ASME Aerospace Structures, Structural Dynamics, and Materials Conference (SSDM 2023), June 19-21, 2023, San Diego, CA, Paper No: SSDM2023-105653, V001T03A001. New York, New York:ASME. PNNL-SA-181181. doi:10.1115/SSDM2023-105653Qiao Y., Y. Shin, M. Pallaka, E.K. Nickerson, D.R. Merkel, R.J. Seffens, and A. Ortiz, et al. 2023. Plasma Surface Modification Coupled with Thermal and Step-over Distance Effects on Significant Fracture Improvement of Adhesively-bonded Metal-CFRTP Dissimilar Materials. Composites Science and Technology 232. PNNL-SA-174296. doi:10.1016/j.compscitech.2022.109833Qiu L., L. Peng, D. Moitra, H. Liu, Y. Fu, Z. Dong, and W. Hu, et al. 2023. Harnessing the Hybridization of a Metal-Organic Framework and Superbase-Derived Ionic Liquid for High-Performance Direct Air Capture of CO2. Small. PNNL-SA-186624. doi:10.1002/smll.202302708Qiu Y., D. Ray, L. Yan, X.S. Li, M. Song, M.H. Engelhard, and J. Sun, et al. 2023. Proton Relay for the Rate Enhancement of Electrochemical Hydrogen Reactions at Heterogeneous Interfaces. Journal of the American Chemical Society 145, no. 48:26016–26027. PNNL-SA-177575. doi:10.1021/jacs.3c06398Regier P.J., N.D. Ward, A.N. Myers-Pigg, J.W. Grate, M. Freeman, and R.N. Ghosh. 2023. Seasonal drivers of dissolved oxygen across a tidal creek–marsh interface revealed by machine learning. Limnology and Oceanography 68, no. 10:2359-2374. PNNL-SA-181936. doi:10.1002/lno.12426Reinhard M., A. Gallo, M. Guo, A.T. Garcia-Esparza, E. Biasin, M. Qureshi, and A. Britz, et al. 2023. Ferricyanide photo-aquation pathway revealed by combined femtosecond Kß main line and valence-to-core x-ray emission spectroscopy. Nature Communications 14. PNNL-SA-190690. doi:10.1038/s41467-023-37922-xRomedenne M., S.M. Lambeets, M. Song, C. Roach, A. Devaraj, and R. Pillai. 2023. Revealing the elusive role of water vapor in the oxidation behavior of a Mn-Si containing NiCr alloy at 950 °C. Corrosion Science 221. PNNL-SA-189462. doi:10.1016/j.corsci.2023.111348Saslow S.A., E. Cordova, N.M. Escobedo Avalos, O. Qafoku, M.E. Bowden, C.T. Resch, and N. Lahiri, et al. 2023. Accumulation mechanisms for contaminants on weak-base hybrid ion exchange resins. Journal of Hazardous Materials 459. PNNL-SA-167020. doi:10.1016/j.jhazmat.2023.132165Sassi M., and K.M. Rosso. 2023. First principles simulations of MgO (100) surface hydration at ambient conditions. Physical Chemistry Chemical Physics 26, no. 3:2269-2276. PNNL-SA-188183. doi:10.1039/D3CP04848ASassi M., D.J. Senor, and A.M. Casella. 2023. Ab initio Simulations of Tritium Diffusion in Al-rich Iron Aluminide Coating Phases. Journal of Physical Chemistry C 127, no. 21:10315–10323. PNNL-SA-181376. doi:10.1021/acs.jpcc.3c01028Sassi M., D.J. Senor, and A.M. Casella. 2023. Ab Initio Simulations of Tritium Diffusion in Al2O and Intermetallic Al12(TM)2.34 Aluminide Coating Phases Richland, WA: Pacific Northwest National Laboratory. PNNL-34818Sassi M., S.N. Kerisit, P. Simonnin, B.A. Legg, E. Nakouzi, Y. Zhu, and T.C. Johnson, et al. 2023. Quantifying the impact of electric fields on the local structure and migration of potassium ions at the orthoclase (001) surface. Journal of Physical Chemistry C 127, no. 32:15757–15765. PNNL-SA-182868. doi:10.1021/acs.jpcc.3c01783Sharma H., L.D. Marinovici, V.A. Adetola, and H.T. Schaef. 2023. Data-Driven Modeling of Power Generation for a Coal Power Plant Under Cycling. Energy and AI 11. PNNL-SA-171444. doi:10.1016/j.egyai.2022.100214Shee A., C. Yeh, B. Peng, K. Kowalski, and D. Zgid. 2023. Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory. The Journal of Physical Chemistry Letters 14, no. 9:2416–2424. PNNL-SA-180161. doi:10.1021/acs.jpclett.2c03616Shin Y., W. Kuang, and K.L. Simmons. 2023. Network stability of FKM rubber compounds under hydrogen pressure. In Proceedings of the 37th International Polymer Processing Society (PPS-37), April 11-15, 2022, Fukuoka City, Japan. AIP Conference Proceedings, 2884, Paper No. 230002. Melville, New York:AIP Publishing. PNNL-SA-174227. doi:10.1063/5.0168418Shin Y., Y. Qiao, Y. Ni, J.L. Ramos, E.K. Nickerson, D.R. Merkel, and K.L. Simmons. 2023. Interfacial bond characterization of epoxy adhesives to aluminum alloy and carbon fiber-reinforced polyamide by vibrational spectroscopy. Surfaces and Interfaces 42, no. Part A:Art. No. 103346. PNNL-SA-185204. doi:10.1016/j.surfin.2023.103346Simonnin P., D.K. Schreiber, B.P. Uberuaga, and K.M. Rosso. 2023. Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations. Materials Today Communications 35. PNNL-SA-176822. doi:10.1016/j.mtcomm.2023.105768Song I., I.Z. Koleva, H.A. Aleksandrov, L. Chen, J. Heo, D. Li, and Y. Wang, et al. 2023. Ultrasmall Pd clusters in FER zeolite alleviate CO poisoning for effective low-temperature carbon monoxide oxidation. Journal of the American Chemical Society 145, no. 50:27493–27499. PNNL-SA-192664. doi:10.1021/jacs.3c08916Song M., J. Liu, X. Ma, Q. Pang, M.J. Olszta, J.A. Silverstein, and M. Pallaka, et al. 2023. Mass transport in a highly immiscible alloy on extended shear deformation. Journal of Materials Science Letters 134. PNNL-SA-167644. doi:10.1016/j.jmst.2022.06.029Song M., M.P. Prange, P. Ren, Z. Lu, J. Lee, J. Zheng, and M.H. Engelhard, et al. 2023. Transitional Structures with Continuous Variations in Atomic Positions from Anatase to Rutile Improve Photocatalytic Activity. Advanced Materials Interfaces 10, no. 17:Art. No. 2202306. PNNL-SA-165318. doi:10.1002/admi.202202306Sprueill H.W., J.A. Bilbrey, Q. Pang, and P.V. Sushko. 2023. Active Sampling for Neural Network Potentials: Accelerated Simulations of Shear-induced Deformation in Cu-Ni Multilayers. Journal of Chemical Physics 158, no. 11:Art. No. 114103. PNNL-SA-179331. doi:10.1063/5.0133023Srivastava A., H. Das, D. Ramirez Tamayo, L. Li, M. Pole, B. Gwalani, and A. Soulami, et al. 2023. Extent of interlocking and metallurgical bonding in friction riveting of aluminum alloy to steel. International Journal of Advanced Manufacturing Technology 128, no. 7-8:2899–2911. PNNL-SA-180851. doi:10.1007/s00170-023-12111-8Stagg O., K. Morris, L. Townsend, E.S. Ilton, L. Abrahamson-Mills, and S. Shaw. 2023. Incorporation of actinides into iron (oxyhydr)oxides: a long-term environmental barrier to radionuclide migration. Applied Geochemistry 159. PNNL-SA-182191. doi:10.1016/j.apgeochem.2023.105830Stephens S.L., E. Antonelli, A.B. Seys, H. Nguyen, S.E. Novick, S.A. Cooke, and T.A. Blake. 2023. The Microwave Spectra of the Conformers of n-Butyl Nitrate. Journal of Molecular Spectroscopy 397. PNNL-SA-185422. doi:10.1016/j.jms.2023.111824Summers T.J., J.A. Sobrinho, A. Bettencourt-Dias, S.D. Kelly, J.L. Fulton, and D.C. Cantu. 2023. Solution structures of europium terpyridyl complexes with nitrate and triflate counterions in acetonitrile. Inorganic Chemistry 62, no. 13:5207–5218. PNNL-SA-180014. doi:10.1021/acs.inorgchem.3c00199Tan S., M. Nguyen, D. Zhang, L. Zhong, Z. Cheng, S. China, and G.E. Johnson, et al. 2023. Electric-Field-Induced Assembly of an Ionic Liquid-Water Interphase Enables Efficient Heavy Metal Electrosorption. ACS Applied Materials & Interfaces 15, no. 37:44469-44481. PNNL-SA-182933. doi:10.1021/acsami.3c07465Tao L., E. Khramenkova, I. Lee, T. Ikuno, R. Khare, A. Jentys, and J.L. Fulton, et al. 2023. Speciation and reactivity control of Cu-Oxo clusters via extraframework Al in mordenite for methane oxidation. Journal of the American Chemical Society 145, no. 32:17710–17719. PNNL-SA-179091. doi:10.1021/jacs.3c04328Taylor M.J., H. Kim, W.R. Kew, A. Andersen, A. Bhattacharjee, M.H. Engelhard, and C.R. Anderton. 2023. Atomistic simulations for investigation of substrate effects on lipid in-source fragmentation in Secondary Ion Mass Spectrometry. Biointerphases 18, no. 1:Art. No. 011003. PNNL-SA-179210. doi:10.1116/6.0002298Taylor S.D., J. Tao, Y. Shin, G.W. Buchko, A. Dohnalkova, J.R. Grimm, and B.J. Tarasevich, et al. 2023. Resolving protein-mineral interfacial interactions during in vitro mineralization by atom probe tomography. Materials Today Advances 18. PNNL-SA-174054. doi:10.1016/j.mtadv.2023.100378Thomas A., A. Kumar, G. Perumal, R.K. Sharma, V. Manivasagam, K.C. Popat, and A. Ayyagari, et al. 2023. Oxygen-Vacancy Abundant Nanoporous Ni/NiMnO3/MnO2@NiMn Electrodes with Ultrahigh Capacitance and Energy Density for Supercapacitors. ACS Applied Materials & Interfaces 15, no. 4:5086–5098. PNNL-SA-181415. doi:10.1021/acsami.2c16818Tian J., G.B. Collinge, S.F. Yuk, J. Lin, V. Glezakou, M. Lee, and Y. Wang, et al. 2023. Dynamically Formed Active Sites on Liquid Boron Oxide for Selective Oxidative Dehydrogenation of Propane. ACS Catalysis 13, no. 12:8219–8236. PNNL-SA-168609. doi:10.1021/acscatal.3c01759Tokmina-Lukaszewska M., Q. Huang, L. Berry, H. Kallas, J.W. Peters, L.C. Seefeldt, and S. Raugei, et al. 2023. Fe protein docking transduces conformational changes to the MoFe nitrogenase active site in a nucleotide-dependent manner. Communications Chemistry 6. PNNL-SA-182764. doi:10.1038/s42004-023-01046-6Trinh T., T. Jian, B. Jin, D. Nguyen, R. Zuckermann, and C. Chen. 2023. Designed Metal-Containing Peptoid Membranes as Enzyme Mimetics for Catalytic Organophosphate Degradation. ACS Applied Materials & Interfaces 15, no. 44:51191-51203. PNNL-SA-190521. Ulucan T., S.A. Akhade, A. Ambalakatte, S. Autrey, A. Cairns, P. Chen, and Y.W. Cho, et al. 2023. Hydrogen storage in liquid hydrogen carriers: recent activities and new trends. Progress in Energy 5, no. 1:Art. No. 012004. PNNL-SA-168729. doi:10.1088/2516-1083/acac5cUlumuddin N.Z., V. Cinar, A.C. Schilling, A. Hunt, I. Waluyo, E. Sykes, and J. Mcewen. 2023. INBOUND APPOINTEE PUBLICATION Assessing Factors that Determine Adatom Migration and Clustering on a Thin Film Oxide; Pt1 and Rh1 on the “29” CuxO/Cu(111) Surface. Applied Surface Science 628. PNNL-SA-184535. doi:10.1016/j.apsusc.2023.157145Unsleber J.P., H. Liu, L. Talirz, T. Weymuth, M. Morchen, A. Grofe, and D. Wecker, et al. 2023. High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation. Journal of Chemical Physics 158, no. 8:Art. No. 084803. PNNL-SA-180160. doi:10.1063/5.0136526Vukkum V., E. Delvecchio, J. Christudasjustus, S. Storck, and R. Gupta. 2023. Intergranular corrosion of feedstock modified – additively manufactured stainless steel after sensitization. Corrosion 79, no. 6:624-636. PNNL-SA-186235. doi:10.5006/4245Vukkum V., J. Christudasjustus, T. Ansell, A. Nieto, and R. Gupta. 2023. Influence of carbon nanotubes on microstructure and corrosion performance of additively manufactured 316L stainless steel. Corrosion Science 224. PNNL-SA-185836. doi:10.1016/j.corsci.2023.111494Wang C., A.B. Mantilla, A.V. Krayev, Y. Gu, and P.Z. El-Khoury. 2023. Probing Local Optical Fields via Ultralow Frequency Raman Scattering from a Corrugated Probe. The Journal of Physical Chemistry Letters 14, no. 37:8334. PNNL-SA-187859. doi:10.1021/acs.jpclett.3c02122Wang C., A.B. Mantilla, Y. Gu, and P.Z. El-Khoury. 2023. Ambient Tip-Enhanced Two Photon Photoluminescence from CdSe/ZnS Quantum Dots. Journal of Physical Chemistry A 127, no. 4:1081–1084. PNNL-SA-181057. doi:10.1021/acs.jpca.2c07750Wang C., A.V. Krayev, and P.Z. El-Khoury. 2023. Subnanometer Visualization of Spatially Varying Local Field Resonances that Drive Tip-Enhanced Optical Spectroscopy. Nano Letters 23, no. 19:9114–9118. PNNL-SA-189259. doi:10.1021/acs.nanolett.3c03028Wang M., F. Hua, C. Liu, N.P. Bauman, K. Kowalski, D. Claudino, and T.S. Humble, et al. 2023. Enabling Scalable VQE Simulation on Leading HPC Systems. In Proceedings of the SC '23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (SC-W 2023), November 12-17, 2023, Denver, CO, 1460–1467. New York, New York:Association for Computing Machinery. PNNL-SA-189179. doi:10.1145/3624062.3624221Wang M., K.C. Chukwu, B.A. Muhich, W. Samarakoon, Z. He, M. Lucero, and C. Chang, et al. 2023. The Role of Nonmetallic Ion Substitution in Perovskite LaCoO3 for Improved Oxygen Evolution Reaction Activity. Electrochimica Acta 466. PNNL-SA-181111. doi:10.1016/j.electacta.2023.143034Wang Q., Z. Qin, G. Hou, Z. Yang, M. Valiev, X. Wang, and X. Zheng, et al. 2023. Properties of Gaseous Deprotonated L-Cysteine S-Sulfate Anion [cysS-SO3]-: Intramolecular H-Bond Network , Electron Affinity, Chemically Active Site and Vibrational Fingerprints. International Journal of Molecular Sciences 24, no. 2:Art. No. 1682. PNNL-SA-180250. doi:10.3390/ijms24021682Washton N.M., and C.M. Ackerman. 2023. Understanding Technical and Psychosocial Barriers to Realizing FAIR Data Process Richland, WA: Pacific Northwest National Laboratory. PNNL-34942Weakly R.B., C.E. Liekhus-Schmaltz, B.I. Poulter, E. Biasin, R. Alonso-Mori, A. Aquila, and S. Boutet, et al. 2023. Revealing core-valence interactions in solution with femtosecond X-ray pump X-ray probe spectroscopy. Nature Communications 14. PNNL-SA-182028. doi:10.1038/s41467-023-39165-2Wei Y., E.T. Nienhuis-Marcial, S.T. Mergelsberg, T.R. Graham, Q. Guo, G.K. Schenter, and C.I. Pearce, et al. 2023. Cation Coordination Polyhedra Lead to Multiple Lengthscale Organization in Aqueous Electrolytes. Chemical Communications 59, no. 69:10400-10403. PNNL-SA-184607. doi:10.1039/D3CC02416DWhalen S.A., N.R. Overman, B.S. Taysom, M.E. Bowden, M. Reza E Rabby, T.W. Skszek, and M. Diciano. 2023. Effect of High Iron Content on Direct Recycling of Unhomogenized Aluminum 6063 Scrap by Shear Assisted Processing and Extrusion. Journal of Manufacturing Processes 97. PNNL-SA-181577. doi:10.1016/j.jmapro.2023.04.067Wiedner E.S., B.A. Helfrecht, J.D. Erickson, and N.M. Washton. 2023. Machine Learning for Prediction of Thermodynamic Descriptors Richland, WA: Pacific Northwest National Laboratory. PNNL-35049Wilhelm M.J., T.J. Johnson, and T.L. Myers. 2023. Disentangling the Confounding Spectroscopy of C1 Molecules: Without Symmetry as a Guide, Everything is Allowed. AIP Advances 13, no. 5:Art. No. 055133. PNNL-SA-180822. doi:10.1063/5.0155054Witharamage C., A. Darwish, J. Christudasjustus, and R. Gupta. 2023. Time-Dependent Corrosion Behavior of Aluminum using Advanced Electrochemical and Characterization Techniques. Journal of the Electrochemical Society 170, no. 9:Art. No. 091505. PNNL-SA-187693. doi:10.1149/1945-7111/acfb40Wu Y., W. Zhao, S. Ahn, Y. Wang, E.D. Walter, Y. Chen, and M.A. Derewinski, et al. 2023. Interplay between copper redox and transfer and support acidity and topology in low temperature NH3-SCR. Nature Communications 14. PNNL-SA-178314. doi:10.1038/s41467-023-38309-8Wu Y., Y. Wang, E.D. Walter, K.G. Rappe, Y. Wang, and F. Gao. 2023. Insights into palladium poisoning of Cu/SSZ-13 selective catalytic reduction catalysts. Applied Catalysis B: Environmental 331. PNNL-SA-177938. doi:10.1016/j.apcatb.2023.122673Xu J., S. Patil, K. Koirala, W. Chen, A. Campos Mata, C. Wang, and S. Roy, et al. 2023. Enhancing the electrode gravimetric capacity of Li1.2Mn0.4Ti0.4O2 Cathode Using Interfacial Carbon Deposition and Carbon Nanotube-Mediated Electrical Percolation. ACS Applied Materials & Interfaces 15, no. 26:31711–31719. PNNL-SA-181894. doi:10.1021/acsami.3c04805Yadav S.B., K. Lachowski, H.T. Chiang, L.D. Pozzo, J.J. De Yoreo, and S. Zhang. 2023. Mechanisms of biomolecular self-assembly investigated through in situ observations of structures and dynamics. Angewandte Chemie International Edition 62, no. 48:Art. No. e202309725. PNNL-SA-181358. doi:10.1002/ange.202309725Yang W., Y. Zhou, B. Jin, X. Qi, B. Cai, Q. Yin, and J. Pfaendtner, et al. 2023. Designing Sequence-Defined Peptoids for Fibrillar Self-Assembly and Silicification. Journal of Colloid and Interface Science 634. PNNL-SA-171171. doi:10.1016/j.jcis.2022.11.136Yang Z., L. Wang, J.A. Dhas, M.H. Engelhard, M.E. Bowden, W. Liu, and Z. Zhu, et al. 2023. Guided anisotropic oxygen transport in vacancy ordered oxides. Nature Communications 14. PNNL-SA-172244. doi:10.1038/s41467-023-40746-4Yao J., S. Tripathi, B.K. McNamara, N. Lahiri, S.L. Riechers, S.D. Chatterjee, and D.D. Reilly, et al. 2023. Advancing Radioactive Material Research Method: the Development of a Novel in situ Particle-attached Microfluidic Electrochemical Cell. Frontiers in Nuclear Engineering 2, no. 2023:Art. No. 1206110. PNNL-SA-183892. doi:10.3389/fnuen.2023.1206110Yeh B., S. Chheda, J. Zheng, J. Schmid, L. Lobbert, R. Bermejo-Deval, and O.Y. Gutierrez-Tinoco, et al. 2023. Validation of the Cossee-Arlman Mechanism for Propylene Oligomerization on Ni/UiO-66. Catalysis Science & Technology 13, no. 14:4213-4222. PNNL-SA-186936. doi:10.1039/d3cy00570dYu Z., E.J. Kautz, H. Zhang, A. Schneider, T. Kim, Y. Zhang, and S.M. Lambeets, et al. 2023. Irradiation Damage Reduces Alloy Corrosion Rate via Oxide Space Charge Compensation Effects. Acta Materialia 253. PNNL-SA-189570. doi:10.1016/j.actamat.2023.118956Zambare N.M., B.W. Arey, O. Qafoku, K. Koirala, L. Kovarik, and A. Dohnalkova. 2023. Novel Focused Ion Beam Liftouts for Spatial Characterization of Spherical Biominerals With Transmission Electron Microscopy. Microscopy and Microanalysis 29, no. 4:1467-1773. PNNL-SA-177391. doi:10.1093/micmic/ozad031Zhang D., H. Wu, B. Smith, and V. Glezakou. 2023. Harness the power of atomistic modeling and deep learning in biofuel separation. In Annual Reports on Computational Chemistry. 121-165. Amsterdam:Elsevier. PNNL-SA-190768. doi:10.1016/bs.arcc.2023.10.001Zhang H., Z. Wang, Y. Zhao, W. Cui, X. Zhang, S. Wang, and E.D. Walter, et al. 2023. Metal ion (Cr3+, Eu3+, UO22+) adsorption on gibbsite nanoplates. Engineered Science 24, no. 1:Art. No. 896. PNNL-SA-184575. doi:10.30919/es896Zhang J., W. Hu, B. Qian, H. Li, B. Sudduth, M.H. Engelhard, and L. Zhang, et al. 2023. Tuning Hydrogenation Chemistry of Pd-based Heterogeneous Catalysts by Introducing Homogeneous-like Ligands. Nature Communications 14. PNNL-SA-186598. doi:10.1038/s41467-023-39478-2Zhang R., Y. Wang, P. Gaspard, and N.H. Kruse. 2023. The oscillating Fischer-Tropsch reaction. Science 382, no. 6666:99-103. PNNL-SA-193537. doi:10.1126/science.adh8463Zhang Y., E.V. Carino, N.T. Hahn, N. Becknell, J. Mars, K. Han, and K.T. Mueller, et al. 2023. Understanding the Surprising Ionic Conductivity Maximum in Zn(TFSI)2 Water/Acetonitrile Mixture Electrolytes. The Journal of Physical Chemistry Letters 14, no. 50:11393–11399. PNNL-SA-191001. doi:10.1021/acs.jpclett.3c03048Zhao X., Y. Luo, J. Liu, W. Liu, K.M. Rosso, X. Guo, and T. Geng, et al. 2023. Machine Learning Automated Analysis of Enormous Synchrotron X-Ray Diffraction Datasets. Journal of Physical Chemistry C 127, no. 30:14830–14838. PNNL-SA-183442. doi:10.1021/acs.jpcc.3c03572Zhao Y., B. Jin, and R. Tang. 2023. Biomineralization. In Comprehensive Inorganic Chemistry III, edited by J. Reedijk and K.R, Poeppelmeier. 77-104. Amsterdam:Elsevier. PNNL-SA-167829. doi:10.1016/B978-0-12-823144-9.00052-2Zheng M., B. Peng, N.O. Wiebe, A. Li, X. Yang, and K. Kowalski. 2023. Quantum algorithms for generator coordinate methods. Physical Review Research 5, no. 2:Art. No. 023200. PNNL-SA-180637. doi:10.1103/PhysRevResearch.5.023200Zhou J., P. Yang, P. Kots, M. Cohen, Y. Chen, C. Quinn, and A. Boscoboinik, et al. 2023. Tuning the reactivity of carbon surfaces with oxygen-containing functional groups. Nature Communications 14. PNNL-SA-186100. doi:10.1038/s41467-023-37962-3Zhu G., B.A. Legg, M. Sassi, X. Liang, M. Zong, K.M. Rosso, and J.J. De Yoreo. 2023. Crystal dissolution by particle detachment. Nature Communications 14. PNNL-SA-190350. doi:10.1038/s41467-023-41443-y
2022
Abgrall N., M. Amman, I.J. Arnquist, F.T. Avignone, A.S. Barabash, C.J. Barton, and P.J. Barton, et al. 2022. The Majorana Demonstrator Readout Electronics system. Journal of Instrumentation 17, no. 5:Art. No. T05003. PNNL-SA-152461. doi:10.1088/1748-0221/17/05/T05003Adiga P.P., and K.A. Stoerzinger. 2022. Epitaxial oxide thin films for the oxygen electrocatalysis: a tutorial review. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 40, no. 1:Art No. 010801. PNNL-SA-166710. doi:10.1116/6.0001429Adiga P.P., W. Nunn, C. Wong, A.K. Manjeshwar, S. Nair, B. Jalan, and K.A. Stoerzinger. 2022. Breaking OER and CER scaling relations via strain and its relaxation in RuO2 (101). Materials Today Energy 28. PNNL-SA-181087. doi:10.1016/j.mtener.2022.101087Ahart C., K.M. Rosso, and J. Blumberger. 2022. Electron and hole mobilities in bulk hematite from spin-constrained density functional theory. Journal of the American Chemical Society 144, no. 10:4623-4632. PNNL-SA-170645. doi:10.1021/jacs.1c13507Ahart C., K.M. Rosso, and J. Blumberger. 2022. Implementation and validation of constrained density functional theory forces in the CP2K package. Journal of Chemical Theory and Computation 18, no. 7:4438–4446. PNNL-SA-173919. doi:10.1021/acs.jctc.2c00284Ajantiwalay T., R. Michi, C. Roach, A. Shyam, A. Plotkowski, and A. Devaraj. 2022. Influence of microstructural heterogeneities on small-scale mechanical properties of an additively manufactured Al-Ce-Ni-Mn alloy. Additive Manufacturing Letters 3. PNNL-SA-177318. doi:10.1016/j.addlet.2022.100092Akhade S.A., M. Lee, L. Meyer, S.F. Yuk, M. Nguyen, U. Sanyal, and J.D. Egbert, et al. 2022. Impact of functional groups on the electrocatalytic hydrogenation of aromatic carbonyls to alcohols. Catalysis Today 397-399. PNNL-SA-160948. doi:10.1016/j.cattod.2021.11.047Akkineni S., C. Zhu, J. Chen, M. Song, S. Hoff, J. Bonde, and J. Tao, et al. 2022. Amyloid-like amelogenin nanoribbons template mineralization via a low-energy interface of ion binding sites. Proceedings of the National Academy of Sciences (PNAS) 119, no. 19:Art. No. e2106965119. PNNL-SA-173995. doi:10.1073/pnas.2106965119Allendorf M.D., V. Stavila, J.L. Snider, M. Witman, M.E. Bowden, K.P. Brooks, and B.L. Tran, et al. 2022. Challenges to developing materials for the transport and storage of hydrogen. Nature Chemistry 14, no. 11:1214–1223. PNNL-SA-156815. doi:10.1038/s41557-022-01056-2Andana T., K.G. Rappe, N.C. Nelson, F. Gao, and Y. Wang. 2022. Selective catalytic reduction of NOx with NH3 over Ce-Mn oxide and Cu-SSZ-13 composite catalysts – Low temperature enhancement. Applied Catalysis B: Environmental 316. PNNL-SA-169808. doi:10.1016/j.apcatb.2022.121522Andrews H., P.K. Thallapally, and A.J. Robinson. 2022. Monitoring Xenon Capture in a Metal Organic Framework using a Laser-Induced Breakdown Spectroscopy. Micromachines 14, no. 1:Art. No. 82. PNNL-SA-180335. doi:10.3390/mi14010082Arnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, F.E. Bertrand, E. Blalock, and B. Bos, et al. 2022. Alpha-event Characterization and Rejection in Point-Contact HPGe Detectors. European Physical Journal C 82, no. 3:Art. No. 226. PNNL-SA-153353. doi:10.1140/epjc/s10052-022-10161-yArnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, K.H. Bhimani, E. Blalock, and B. Bos, et al. 2022. Experimental study of C-13(a, n)O-16 reactions in the Majorana Demonstrator calibration data. Physical Review C 105, no. 6:Art. No. 64610. PNNL-SA-171215. doi:10.1103/PhysRevC.105.064610Arnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, K.H. Bhimani, E. Blalock, and B. Bos, et al. 2022. Search for solar axions via axion-photon coupling with the Majorana Demonstrator. Physical Review Letters 129, no. 8:Art. No. 81803. PNNL-SA-172847. doi:10.1103/PhysRevLett.129.081803Arnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, K.H. Bhimani, E. Blalock, and B. Bos, et al. 2022. Search for Spontaneous Radiation from Wave Function Collapse in the Majorana Demonstrator. Physical Review Letters 129, no. 8:Art. No. 080401. PNNL-SA-169719. doi:10.1103/PhysRevLett.129.080401Athon M.T., K.M. Mccoy, C.A. Lavender, P.J. MacFarlan, D.D. Reilly, A. Devaraj, and L.E. Sweet, et al. 2022. Capability to Process and Characterize Uranium-Zirconium (U-Zr) and Uranium-Zirconium-Plutonium (U-Zr-Pu) Alloys Richland, WA: Pacific Northwest National Laboratory. PNNL-33005Aulicino J.C., T. Keen, and B. Peng. 2022. State preparation and evolution in quantum computing: a perspective from Hamiltonian moments. International Journal of Quantum Chemistry 122, no. 5:Art. No. e26853. PNNL-SA-166879. doi:10.1002/qua.26853Barnes P., Y. Zuo, K. Dixon, D. Hou, S. Lee, Z. Ma, and J. Connell, et al. 2022. Electrochemically Induced Amorphous-to-Rock-Salt Phase Transformation in Niobium Oxide Electrode for Li-Ion Batteries. Nature Materials 21, no. 7:795-803. PNNL-SA-170216. doi:10.1038/s41563-022-01242-0Barona Mosquera M., S. Johnson, M. Mbea, R.M. Bullock, and S. Raugei. 2022. Computational investigations of the reactivity of metalloporphyrins for ammonia oxidation. Topics in Catalysis 65, no. 1-4:341-353. PNNL-SA-165238. doi:10.1007/s11244-021-01511-3Barpaga D., J. Zheng, B.P. McGrail, and R.K. Motkuri. 2022. Manipulating Pore Topology and Functionality to Promote Fluorocarbon-Based Adsorption Cooling. Accounts of Chemical Research 55, no. 5:649-659. PNNL-SA-167097. doi:10.1021/acs.accounts.1c00615Barth I., J. Akinola, J. Lee, O.Y. Gutierrez-Tinoco, U. Sanyal, N. Singh, and B.R. Goldsmith. 2022. Explaining the Structure Sensitivity of Pt and Rh for Aqueous-Phase Hydrogenation of Phenol. Journal of Chemical Physics 156, no. 10:Art. No. 104703. PNNL-SA-170789. doi:10.1063/5.0085298Baxter E.T., J. Zhang, S. Tan, M. Nguyen, D. Zhang, Q. Yuan, and W. Cao, et al. 2022. Functionalization of Electrodes with Tunable [EMIM]x[Cl]x+1– Ionic Liquid Clusters for Electrochemical Separations. Chemistry of Materials 34, no. 6:2612-2623. PNNL-SA-168307. doi:10.1021/acs.chemmater.1c03836Bays J.T., R. Gieleciak, M.B. Viola, R.P. Lewis, J.R. Cort, K.B. Campbell, and G.W. Coffey, et al. 2022. Detailed Compositional Comparison of Hydrogenated Vegetable Oil with Several Diesel Fuels and their Effect on Engine Emissions. SAE International Journal of Fuels and Lubricants 16, no. 3. PNNL-SA-166133. doi:10.4271/04-16-03-0015Bhattacharjee A., O. Qafoku, J. Richardson, L.N. Anderson, K.C. Schwarz, L.M. Bramer, and G.X. Lomas, et al. 2022. A Mineral-Doped Micromodel Platform Demonstrates Fungal Bridging of Carbon Hot Spots and Hyphal Transport of Mineral-Derived Nutrients. mSystems 7, no. 6:Art. No. e00913-22. PNNL-SA-167557. doi:10.1128/msystems.00913-22Bhattacharyya A., R.K. Kukkadapu, M.E. Bowden, J. Pett-Ridge, and P.S. Nico. 2022. FAST REDOX SWITCHES LEAD TO RAPID TRANSFORMATION OF GOETHITE IN HUMID TROPICAL SOILS: A MOSSBAUER SPECTROSCOPY STUDY. Soil Science Society of America Journal 86, no. 2:264-274. PNNL-SA-164689. doi:10.1002/saj2.20382Bilbrey J.A., N. Chen, S. Hu, and P.V. Sushko. 2022. Graph-Component Approach to Defect Identification in Large Atomistic Simulations. Computational Materials Science 214. PNNL-SA-173243. doi:10.1016/j.commatsci.2022.111700Boamah M.D., X. Huang, A.G. Joly, Z. Wang, and K.M. Rosso. 2022. Photocatalyzed Electron Exchange between Organic Chromophores and Hematite Nanoparticles and the Role of Solid-State Charge Transport. Environmental Science Nano 9, no. 11:4119-4135. PNNL-SA-174094. doi:10.1039/d2en00567kBuchko G.W., S.T. Mergelsberg, B.J. Tarasevich, and W.J. Shaw. 2022. Residue-specific insights into the intermolecular protein-protein interfaces driving amelogenin self-assembly in solution. Biochemistry 61, no. 24:2909-2921. PNNL-SA-177235. doi:10.1021/acs.biochem.2c00522Bylaska E.J., P.G. Tratnyek, T.L. Torralba-Sanchez, K.C. Edwards, D.A. Dixon, J.J. Pignatello, and W. Xu. 2022. Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN). Journal of Physical Chemistry A 126, no. 48:9059–9075. PNNL-SA-176845. doi:10.1021/acs.jpca.2c06014Cao W., Z. Hu, X. Peng, H. Sun, Z. Sun, and X. Wang. 2022. Annihilating Actinic Photochemistry of the Pyruvate Anion by One and Two Water Molecules. Journal of the American Chemical Society 144, no. 42:19317–19325. PNNL-SA-177407. doi:10.1021/jacs.2c06319Carroll T.G., D.E. Ryan, J.D. Erickson, R.M. Bullock, and B.L. Tran. 2022. Isolation of a Cu-H Monomer Enabled by Remote Steric Substitution of a N-Heterocyclic Carbene Ligand: Stoichiometric Insertion and Catalytic Hydroboration of Internal Alkenes. Journal of the American Chemical Society 144, no. 30:13865–13873. PNNL-SA-167662. doi:10.1021/jacs.2c05376Caruso A., X. Zhu, J.L. Fulton, and F. Paesani. 2022. Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials. Journal of Physical Chemistry B 126, no. 41:8266–8278. PNNL-SA-177673. doi:10.1021/acs.jpcb.2c04698Caspi S., L. Shosham, M. Baskin, K. Weinfeld, C. Piamonteze, K.A. Stoerzinger, and L. Kornblum. 2022. Effect of capping layers on the near-surface region of SrVO3 films. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 40, no. 1:Art. No. 013208. PNNL-SA-167012. doi:10.1116/6.0001419Chambers S.A., D. Lee, Z. Yang, Y. Huang, W. Samarakoon, H. Zhou, and P.V. Sushko, et al. 2022. Probing electronic dead layers in homoepitaxial n-SrTiO3(001) films. APL Materials 10, no. 7:Art. No. 070903. PNNL-SA-172880. doi:10.1063/5.0098500Chen C., T. Jian, J. Tao, M. Wang, and A.T. Wright. 2022. Biomimetic antibiotics based on amphiphilic peptoids and their self-assembly Richland, WA: Pacific Northwest National Laboratory. PNNL-32643Chen L., L. Meyer, L. Kovarik, D. Meira, X. Pereira Hernandez, H. Shi, and K. Khivantsev, et al. 2022. Disordered, Sub-Nanometer Ru Structures on CeO2 are Highly Efficient and Selective Catalysts in Polymer Upcycling by Hydrogenolysis. ACS Catalysis 12, no. 8:4618-4627. PNNL-SA-170085. doi:10.1021/acscatal.2c00684Chen N., S. Hu, W. Setyawan, B. Gwalani, P.V. Sushko, and S. Mathaudhu. 2022. Formation and Dissociation of Shear-induced High-energy Dislocations: Insight from Molecular Dynamics Simulations. Modelling and Simulation in Materials Science and Engineering 30, no. 2:Art. No. 025012. PNNL-SA-160865. doi:10.1088/1361-651X/ac44a5Chen P., Y. Zhou, Q. Xie, T. Chen, H. Liu, S. Xue, and X. Zou, et al. 2022. Phosphate adsorption kinetics and equilibria on natural iron and manganese oxide composites. Journal of Environmental Management. PNNL-SA-178457. doi:10.1016/j.jenvman.2022.116222Chen Y., P. Liu, R. Niu, A. Devaraj, H. Yen, R.K. Marceau, and J. Cairney. 2022. Atom Probe Tomography for the Observation of Hydrogen in Materials: A Review. Microscopy and Microanalysis 29, no. 1:1-15. PNNL-SA-190378. doi:10.1093/micmic/ozac005Cheng G., W. Zhang, A. Jentys, E.E. Ember, O.Y. Gutierrez-Tinoco, Y. Liu, and J.A. Lercher. 2022. Importance of Interface Open Circuit Potential on Aqueous Hydrogenolytic Reduction of Benzyl Alcohol over Pd/C. Nature Communications 13, no. 1:Art. No. 7967. PNNL-SA-179157. doi:10.1038/s41467-022-35554-1Cokic I., S. Fai Chan, X. Guan, A.R. Nair, H. Yang, T. Liu, and Y. Chen, et al. 2022. Intramyocardial Hemorrhage Drives Fatty Degeneration of Infarcted Myocardium. Nature Communications 13. PNNL-SA-181072. doi:10.1038/s41467-022-33776-xCook B.J., M. Barona Mosquera, S. Johnson, S. Raugei, and R.M. Bullock. 2022. Weakening the N-H Bonds of NH3 Ligands: Triple Hydrogen-Atom Abstraction to form a Chromium(V) Nitride. Inorganic Chemistry 61, no. 29:11165-11172. PNNL-SA-169172. doi:10.1021/acs.inorgchem.2c01115Crampton K.T., A.G. Joly, and P.Z. El-Khoury. 2022. Uncovering Surface Plasmon Optical Resonances in Nanohole Arrays through Interferometric Photoemission Electron Microscopy. Applied Physics Letters 120, no. 8:Art. No. 081102. PNNL-SA-169216. doi:10.1063/5.0082481Das H., B. Gwalani, X. Ma, and P. Upadhyay. 2022. Metallurgical Joining of immiscible system: Pure Mg and Pure Fe. Materials Characterization 187. PNNL-SA-166753. doi:10.1016/j.matchar.2022.111821De Yoreo J.J., E. Nakouzi, B. Jin, J. Chun, and C.J. Mundy. 2022. Spiers Memorial Lecture: Assembly-based pathways of crystallization. Faraday Discussions 235. PNNL-SA-172323. doi:10.1039/d2fd00061jDepp C.T., Q. Miller, J. Crum, J.A. Horner, and H.T. Schaef. 2022. Pore-scale Microenvironments Control Anthropogenic Carbon Mineralization Outcomes in Basalt. ACS Earth and Space Chemistry 6, no. 12:836–2847. PNNL-SA-173493. doi:10.1021/acsearthspacechem.2c00165Devaraj A., D.J. Barton, C. Li, S.M. Lambeets, T. Liu, A. Battu, and V. Shutthanandan, et al. 2022. Visualizing the Nanoscale Oxygen and Cation Transport Mechanisms During the Early Stages of Oxidation of Fe-Cr-Ni Alloy Using In Situ Atom Probe Tomography. Advanced Materials Interfaces 9, no. 20:Art. No. 2200134. PNNL-SA-169147. doi:10.1002/admi.202200134Dohnalkova A., M.M. Tfaily, R.K. Chu, P. Smith, C.J. Brislawn, T. Varga, and A.R. Crump, et al. 2022. Effects of Microbial-Mineral Interactions on Organic Carbon Stabilization in a Ponderosa Pine Root Zone: A Micro-scale Approach. Frontiers in Earth Science 10. PNNL-SA-167716. doi:10.3389/feart.2022.799694Driscoll D.M., R.C. Shiery, N.L. DAnnunzio, D. Boglaienko, M. Balasubramanian, T.G. Levitskaia, and C.I. Pearce, et al. 2022. Water defect stabilizes Bi3+ lone-pair electronic state leading to an unusual aqueous hydration structure. Inorganic Chemistry 61, no. 38:14987–14996. PNNL-SA-170091. doi:10.1021/acs.inorgchem.2c01693Du J., T. Chen, F. Liu, S. Wang, J. Zhang, and R. Zhang. 2022. Editorial: Nanotechnology for Natural Products. Frontiers in Chemistry 10. PNNL-ACT-SA-10693. doi:10.3389/fchem.2022.1069892Dunn P., M. Barona Mosquera, S. Johnson, S. Raugei, and R.M. Bullock. 2022. Hydrogen Atom Abstraction from an OsII(NH3)2 Complex Generates an OsIV(NH2)2 Complex: Experimental and Computational Analysis of the N-H Bond Dissociation Free Energies and Reactivity. Inorganic Chemistry 61, no. 39:15325-15334. PNNL-SA-170965. doi:10.1021/acs.inorgchem.2c00708El-Khoury P.Z., N. Jiang, and Z. Schultz. 2022. Nanophotonics for Chemical Imaging and Spectroscopy. Journal of Physical Chemistry C 126, no. 4141:17471–17473. PNNL-SA-177674. doi:10.1021/acs.jpcc.2c06603Escobar J.D., B. Gwalani, M.J. Olszta, J.A. Silverstein, T. Ajantiwalay, N.R. Overman, and W. Fu, et al. 2022. Heterogenous activation of dynamic recrystallization and twinning during friction stir processing of a Cu-4Nb alloy. Journal of Alloys and Compounds 928. PNNL-SA-177343. doi:10.1016/j.jallcom.2022.167007Felsted R.G., A. Pant, A. Bard, X. Xia, D. Luntz-Martin, S. Dadras, and S. Zhang, et al. 2022. Chemically Tunable Aspect Ratio Control and Laser Refrigeration of Hexagonal Sodium Yttrium Fluoride Upconverting Materials. Crystal Growth & Design 22, no. 6:3605–3612. PNNL-SA-172021. doi:10.1021/acs.cgd.1c01174Feng S., J. Liu, X. Zhang, L. Shi, C.S. Anderson, Y. Lin, and M. Song, et al. 2022. Rationalizing Nitrogen-doped Secondary Carbon Particles for Practical Lithium-Sulfur Batteries. Nano Energy 103, no. Part A:Art. No. 107794. PNNL-SA-175294. doi:10.1016/j.nanoen.2022.107794Feng S., R.K. Singh, Z. Li, Y. Wang, Y. Fu, J. Bao, and Z. Xu, et al. 2022. Low-Tortuous and Dense Single-Particle-Layer Electrode for High-Energy Lithium-Sulfur Batteries. Energy & Environmental Science 15, no. 9:3842-3853. PNNL-SA-161239. doi:10.1039/D2EE01442DFu H., X. Gao, X. Zhang, and L. Ling. 2022. Recent advances in nonclassical crystallization: Fundamentals, applications, and challenges. Crystal Growth & Design 22, no. 2:1476 - 1499. PNNL-SA-165993. doi:10.1021/acs.cgd.1c01084Fu W., Y. Li, S. Hu, P.V. Sushko, and S. Mathaudhu. 2022. Effect of Loading Path on Grain Misorientation and Geometrically Necessary Dislocation Density in Polycrystalline Aluminum under Reciprocating Shear. Computational Materials Science 205. PNNL-SA-163073. doi:10.1016/j.commatsci.2022.111221Gantzler N., M. Kim, A.J. Robinson, M.W. Terban, S.K. Ghose, R.E. Dinnebier, and A.H. York, et al. 2022. Computation-informed optimization of Ni(PyC)2 functionalization for noble gas separations. Cell Reports Physical Science 3, no. 9:Art. No. 101025. PNNL-SA-169818. doi:10.1016/j.xcrp.2022.101025Gao H., C. Ding, J. Son, Y. Zhu, M. Wang, Z. Yu, and J. Chen, et al. 2022. Ultra-flat and long-lived plasmons in a strongly correlated oxide. Nature Communications 13, no. 1:Art. No. 4662. PNNL-SA-170103. doi:10.1038/s41467-022-32359-0Gao J., Y. Zhang, J. Son, J. Bara, K.E. O'Harra, M.H. Engelhard, and D.J. Heldebrant, et al. 2022. The interfacial compatibility between a potential CO2 separation membrane and capture solvents. Carbon Capture Science & Technology 2. PNNL-SA-168831. doi:10.1016/j.ccst.2022.100037Gao P., A. Andersen, J.P. Sepulveda, G.U. Panapitiya, A.M. Hollas, E.G. Saldanha, and V. Murugesan, et al. 2022. SOMAS: a platform for data-driven material discovery in redox flow battery development. Scientific Data 9. PNNL-SA-161978. doi:10.1038/s41597-022-01814-4Ghosh S., H. Agarwal, M. Galib, B.L. Tran, M. Balasubramanian, N. Singh, and J.L. Fulton, et al. 2022. Near-Quantitative Predictions of the First-Shell Coordination Structure of Hydrated First-Row Transition Metal Ions Using K-Edge X-ray Absorption Near-Edge Spectroscopy. The Journal of Physical Chemistry Letters 13, no. 27:6323 - 6330. PNNL-SA-173416. doi:10.1021/acs.jpclett.2c01532Giberson C.M., R.K. Singh, J. Chun, A.P. Huntley, J. Zhong, Y.M. Ibrahim, and G.K. Schenter, et al. 2022. SimELIT: A Novel GUI-based Comprehensive Ion Trajectory Simulation Software for Mass Spectrometry. Journal of the American Society for Mass Spectrometry 33, no. 8:1453–1457. PNNL-SA-167242. doi:10.1021/jasms.1c00301Graham T.R., E.T. Nienhuis-Marcial, J.G. Reynolds, J. Marcial, J.S. Loring, K.M. Rosso, and C.I. Pearce. 2022. Sodium Site Occupancy and Phosphate Speciation in Natrophosphate are Invariant to Changes to NaF and Na3PO4 Concentration. Inorganic Chemistry Frontiers 9, no. 19:4864-4875. PNNL-SA-172524. doi:10.1039/d2qi00868hGraham T.R., J.Z. Hu, N.R. Jaegers, X. Zhang, C.I. Pearce, and K.M. Rosso. 2022. An amorphous sodium aluminate hydrate phase mediates aluminum coordination changes in highly alkaline sodium hydroxide solutions. Inorganic Chemistry Frontiers 9, no. 24:6344-6357. PNNL-SA-169590. doi:10.1039/D2QI01642GGregory D.D., L. Kovarik, S.D. Taylor, D.E. Perea, J. Owens, N.M. Atienza, and T.W. Lyons. 2022. Nanoscale trace-element zoning in pyrite framboids and implications for paleoproxy applications. Geology 50, no. 6:736-740. PNNL-SA-164752. doi:10.1130/G49890.1Gulania S., Z. He, B. Peng, N. Govind, and Y. Alexeev. 2022. QuYBE - An Algebraic Compiler for Quantum Circuit Compression. In Proceedings of the 7th ACM/IEEE Symposium on Edge Computing (SEC 2022), December 5-8, 2022, Seattle, WA, 406-410. Piscataway, New Jersey:IEEE. PNNL-SA-179362. doi:10.1109/SEC54971.2022.00060Gunasekara B., Y. Tong, A.L. Speelman, J.D. Erickson, A.M. Appel, M.B. Hall, and E.S. Wiedner. 2022. Role of High-Spin Species and Pendant Amines in Electrocatalytic Alcohol Oxidation by a Nickel Phosphine Complex. ACS Catalysis 12, no. 5:2729-2740. PNNL-SA-168765. doi:10.1021/acscatal.1c05509Guo M.F., G.B. Collinge, S.I. Allec, R.J. Rousseau, C.O. Brady, H. Wang, and J.L. Male. 2022. Stable Catalysts for Combined Dry and Steam Reforming of Methane and Carbon Dioxide Richland, WA: Pacific Northwest National Laboratory. PNNL-32738Gupta C., and P. Pauzauskie. 2022. Semiconductor yields sensitive thermometry. Nature Photonics 16, no. 6:407–408. PNNL-SA-179291. doi:10.1038/s41566-022-01012-zGuy J.E., Y. Cai, M.D. Baer, E. Whittle, J. Chai, X. Yu, and Y. Lindqvist, et al. 2022. Regioselectivity mechanism of the Thunbergia alata Delta(6)-16:0-acyl carrier protein desaturase. Plant Physiology 188, no. 3:1537 - 1549. PNNL-SA-166222. doi:10.1093/plphys/kiab577Gwalani B., J. Liu, S.M. Lambeets, M.J. Olszta, J. Poplawsky, A. Shyam, and A. Devaraj. 2022. Rapid assessment of interfacial stabilization mechanisms of metastable precipitates to accelerate high-temperature Al-alloy development. Materials Research Letters 10, no. 12:771-779. PNNL-SA-172603. doi:10.1080/21663831.2022.2102947Gwalani B., Q. Pang, A. Yu, W. Fu, L. Li, M. Pole, and C.J. Roach, et al. 2022. Extended Shear Deformation of the Immiscible Cu-Nb Alloy Resulting in Nanostructuring and Oxygen Ingress with Enhancement in Mechanical Properties. ACS Omega 7, no. 16:13721-13736. PNNL-SA-169151. doi:10.1021/acsomega.1c07368Hall G.B., M.P. Prange, T.R. Graham, H.M. Cho, N. Govind, and G.J. Lumetta. 2022. Probing f-orbital covalency through the fold angles of transuranium dithiolene complexes Richland, WA: Pacific Northwest National Laboratory. PNNL-33295Han J., L. Wang, W. Cao, Q. Yuan, X. Zhou, S. Liu, and X. Wang. 2022. Manifesting Direction-Specific Complexation in [HFIP-H•H2O2]-: Exclusive Formation of a High-Lying Conformation. The Journal of Physical Chemistry Letters 13, no. 36:8607–8612. PNNL-SA-176437. doi:10.1021/acs.jpclett.2c02237Han K., S.D. Burton, E.D. Walter, Y. Shin, W. Kuang, and K.L. Simmons. 2022. Microsized Pore Structure Determination in EPDM Rubbers Using High-Pressure Xe-129 NMR Techniques. Journal of Physical Chemistry B 126, no. 16:3135–3142. PNNL-SA-167432. doi:10.1021/acs.jpcb.1c09189Harouaka K., K.M. Melby, E.J. Bylaska, R.M. Cox, G.C. Eiden, A.D. French, and E.W. Hoppe, et al. 2022. Gas-phase ion-molecule interactions in a collision reaction cell with ICP-MS/MS: Investigations with CO2 as the reaction gas. Geostandards and Geoanalytical Research 46, no. 3:387-399. PNNL-SA-168537. doi:10.1111/ggr.12429Heo J., B.K. McNamara, and E.C. Buck. 2022. In-Situ Liquid Cell Transmission Electron Microscopy of Nanoparticles from Spent Nuclear Fuel Richland, WA: Pacific Northwest National Laboratory. Herman G.S., S. Thevuthasan, and T.T. Tran. 2022. Preface for the special topic collection commemorating the career of Charles S. Fadley. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 40, no. 2:Art. No. 21601. PNNL-SA-170285. doi:10.1116/6.0001715Herzog M.M., A. Hudak, D. Weise, A.M. Bradley, R.G. Tonkyn, C.A. Banach, and T.L. Myers, et al. 2022. Point Cloud Based Mapping of Understory Shrub Fuel Distribution, Estimation of Fuel Consumption and Relationship to Pyrolysis Gas Emissions on Experimental Prescribed Burns. Fire 5, no. 4:Art. No. 118. PNNL-SA-176730. doi:10.3390/fire5040118Hetzert M., Q. Yuan, W. Cao, X. Wang, J. Hempelmann, R. Dronskowski, and U. Ruschewitz. 2022. Li2[SeC2Se] · 2 NH3: A Crystalline Ammoniate with a-Se-C=C-Se- Dianion. Inorganic Chemistry 61, no. 46:18769–18778. PNNL-SA-179087. doi:10.1021/acs.inorgchem.2c03296Holliman J.E., H.T. Schaef, B.P. McGrail, and Q. Miller. 2022. Review of foundational concepts and emerging directions in metamaterial research: Design, phenomena, and applications. Materials Advances 3, no. 23:8390-8406. PNNL-SA-172432. doi:10.1039/d2ma00497fHu J., L. Li, Y. Bi, J. Tao, J.A. Lochala, D. Liu, and B. Wu, et al. 2022. Locking Oxygen in Lattice: A Quantifiable Comparison of Gas Generation in Polycrystalline and Single Crystalline Ni-Rich Cathodes. Energy Storage Materials 47. PNNL-SA-163635. doi:10.1016/j.ensm.2022.02.025Hu J.Z., N.R. Jaegers, N.T. Hahn, W. Hu, K. Han, Y. Chen, and J.A. Sears, et al. 2022. Understanding the Solvation-Dependent Properties of Cyclic Ether Multivalent Electrolytes Using High Field NMR and Quantum Chemistry. JACS Au 2, no. 4:917–932. PNNL-SA-165254. doi:10.1021/jacsau.2c00046Hu Y., A.M. Chaka, and D.A. Dixon. 2022. Thermodynamics of the Metal Carbonates and Bicarbonates of Mn, Co, Ni, Cu, and Zn Relevant to Mineral Energetics. Journal of Physical Chemistry A 126, no. 43:7874-7887. PNNL-SA-180958. doi:10.1021/acs.jpca.2c05341Hubbard L.R., E.S. Fuller, J.R. Allred, G.J. Sevigny, L. Kovarik, B.E. Matthews, and C.C. Cowles, et al. 2022. Accelerated Beta Radiation Aging of Interlayer Titanium Nitride in Gallium Nitride Contacts. MRS Communications 12, no. 1:24–29. PNNL-SA-163618. doi:10.1557/s43579-021-00092-2Hutchison P., P.S. Rice, R.E. Warburton, S. Raugei, and S. Hammes-Schiffer. 2022. Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe-N-C Materials. Journal of the American Chemical Society 144, no. 36:16524–16534. PNNL-SA-173730. doi:10.1021/jacs.2c05779Jia C., G. Zhu, B.A. Legg, B. Guan, and J.J. De Yoreo. 2022. Bassanite Grows along Distinct Coexisting Pathways and Provides a Low Energy Interface for Gypsum Nucleation. Crystal Growth & Design 22, no. 11:6582–6587. PNNL-SA-177142. doi:10.1021/acs.cgd.2c00794Jia H., S. Lu, S. Shin, M.L. Sushko, X. Tao, M. Hummel, and P.K. Thallapally, et al. 2022. In situ anodic electrodeposition of two-dimensional conductive metal-organic framework@nickel foam for high-performance flexible supercapacitor. Journal of Power Sources 526. PNNL-SA-171324. doi:10.1016/j.jpowsour.2022.231163Jian T., Y. Zhou, P. Wang, W. Yang, P. Mu, X. Zhang, and X. Zhang, et al. 2022. Highly Stable and Tunable Peptoid/Hemin Enzymatic Mimetics with Natural Peroxidase-Like Activities. Nature Communications 13, no. 1:Art. No. 3025. PNNL-SA-167428. doi:10.1038/s41467-022-30285-9Jiang W., D. Zhang, D. Li, J. Heo, Z. Wang, L. Zhang, and N.R. Overman, et al. 2022. Behavior of helium cavities in ion-irradiated W-Ni-Fe ductile-phase toughened tungsten. Journal of Nuclear Materials 561. PNNL-SA-166763. doi:10.1016/j.jnucmat.2022.153565Jiang W., L. Kovarik, Z. Zhu, T. Varga, M.E. Bowden, B.E. Matthews, and Z. Hu, et al. 2022. Microstructural evolution and precipitation in gamma-LiAlO2 during ion irradiation. Journal of Applied Physics 131, no. 21:Art. No. 215902. PNNL-SA-170674. doi:10.1063/5.0089865Jiang Y., Q. Yuan, W. Cao, Z. Hu, Y. Yang, C. Zhong, and T. Yang, et al. 2022. Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters. Chemical Science 13, no. 34:9855-9860. PNNL-SA-176151. doi:10.1039/d2sc03986aJiang Y., Z. Cai, Q. Yuan, W. Cao, Z. Hu, H. Sun, and X. Wang, et al. 2022. Highly Structured Water Networks in Microhydrated Dodecaborate Clusters. The Journal of Physical Chemistry Letters 13, no. 50:11787–11794. PNNL-SA-179086. doi:10.1021/acs.jpclett.2c03537Jin B., F. Yan, X. Qi, B. Cai, J. Tao, X. Fu, and S. Tan, et al. 2022. Peptoid-Directed Formation of Five-Fold Twinned Au Nanostars through Particle Attachment and Facet Stabilization. Angewandte Chemie International Edition 61, no. 14:Art. No. e202201980. PNNL-SA-167804. doi:10.1002/anie.202201980Jungjohann K., D.E. Perea, J.D. Sugar, D.R. Diercks, K. Derr, and A. Devaraj. 2022. MSA Focused Interest Groups: Atom Probe Field Ion Microscopy and Focused Ion Beam Microscopy. Microscopy Today 30, no. 4:42-45. PNNL-SA-174322. doi:10.1017/S1551929522000876Kang C.T., N.P. Bauman, S. Krishnamoorthy, and K. Kowalski. 2022. Optimized Quantum Phase Estimation for Simulating Electronic States in Various Energy Regimes. Journal of Chemical Theory and Computation 18, no. 11:6567–6576. PNNL-SA-173566. doi:10.1021/acs.jctc.2c00577Kaspar T.C., P. Hatton, K.H. Yano, S.D. Taylor, S.R. Spurgeon, B.P. Uberuaga, and D.K. Schreiber. 2022. Adatom-driven oxygen intermixing during the deposition of oxide thin films by molecular beam epitaxy. Nano Letters 22, no. 12:4963–4969. PNNL-SA-172523. doi:10.1021/acs.nanolett.2c01678Kautz E.J., A. Zelenyuk-Imre, B. Gwalani, M.C. Phillips, and S.S. Harilal. 2022. Gas-phase oxidation and nanoparticle formation in multi-element laser ablation plumes. Physical Chemistry Chemical Physics 24, no. 43:26583-26590. PNNL-SA-174235. doi:10.1039/D2CP02437CKeen T., B. Peng, K. Kowalski, P. Lougovski, and S. Johnston. 2022. Hybrid Quantum-Classical Approach for Coupled-Cluster Green’s Function Theory. Quantum 6. PNNL-SA-161451. doi:10.22331/q-2022-03-30-675Kennedy Z.C., J.F. Christ, M.D. Fenn, L. Zhong, W. Chouyyok, A.M. Arnold, and A.C. Denny, et al. 2022. Mica filled polyetherketoneketones for material extrusion 3D printing. Additive Manufacturing 49. PNNL-SA-165225. doi:10.1016/j.addma.2021.102492Khivantsev K., J. Kwak, N.R. Jaegers, I.Z. Koleva, G. Vayssilov, M.A. Derewinski, and Y. Wang, et al. 2022. Identification of the mechanism of NO reduction with ammonia (SCR) on zeolite catalysts. Chemical Science 13, no. 35:10383-10394. PNNL-SA-175846. doi:10.1039/D2SC00350CKhivantsev K., N.R. Jaegers, L. Kovarik, M.A. Derewinski, J. Kwak, and J. Szanyi. 2022. On the Nature of Extra-Framework Aluminum Species and Improved Catalytic Properties in Steamed Zeolites. Molecules 27, no. 7:Art. No. 2352. PNNL-SA-174113. doi:10.3390/molecules27072352Khivantsev K., X. Wei, L. Kovarik, N.R. Jaegers, E.D. Walter, P. Tran, and Y. Wang, et al. 2022. Palladium/Ferrierite versus Palladium/SSZ-13 Passive NOx Adsorbers: Adsorbate-Controlled Location of Atomically Dispersed Palladium(II) in Ferrierite Determines High Activity and Stability. Angewandte Chemie International Edition 61, no. 3:e202107554. PNNL-SA-170151. doi:10.1002/anie.202107554Kim H., D.G. Hauner, J.A. Laureanti, A. Kruel, S. Raugei, and N. Kumar. 2022. Mechanistic Investigation of SARS-CoV-2 Main Protease to Accelerate Design of Covalent Inhibitors. Scientific Reports 12, no. 1:Art. No. 21037. PNNL-SA-170467. doi:10.1038/s41598-022-23570-6Kollias L., G.B. Collinge, D. Zhang, S.I. Allec, P. Gurunathan, G. Piccini, and S.F. Yuk, et al. 2022. Assessing entropy for catalytic processes at complex reactive interfaces. In Annual Reports in Computational Chemistry, edited by D.A. Dixon. 3 - 51. Amsterdam:Elsevier. PNNL-SA-174077. doi:10.1016/bs.arcc.2022.09.004Kollias L., R.J. Rousseau, V. Glezakou, and M. Salvalaglio. 2022. Understanding Metal-Organic Framework Nucleation from a Solution with Evolving Graphs. Journal of the American Chemical Society 144, no. 25:11099-11109. PNNL-SA-171997. doi:10.1021/jacs.1c13508Kowalski K., and N.P. Bauman. 2022. Fock-space Schrieffer-Wolff transformation: classically-assisted rank-reduced quantum phase estimation algorithm. Applied Sciences 13, no. 1:Art. No. 539. PNNL-SA-179600. doi:10.3390/app13010539Kringle L.M., W.A. Thornley, B.D. Kay, and G.A. Kimmel. 2022. Isotope effects on the structural transformation and relaxation of deeply supercooled water. The Journal of Chemical Physics 156, no. 8:Art. No. 084501. PNNL-SA-168415. doi:10.1063/5.0078796Laureanti J.A., G.W. Buchko, M.T. Oostrom, B. Ginovska, and W.J. Shaw. 2022. Understanding Proton Movement in [Fe-Fe] Hydrogenases Richland, WA: Pacific Northwest National Laboratory. PNNL-33326Lee S., C. Burns, J. Chun, T. Jin, D. Kim, R.L. Russell, and W.C. Eaton, et al. 2022. Physical and Flow Properties of Glass Forming Chemicals (V2O5, SnO, SnO2, Cr2O3, FeCr2O4, and ZrSiO4) and Mixtures Richland, WA: Pacific Northwest National Laboratory. doi:10.2172/1880070. PNNL-32215Legg B.A., K. Voïtchovsky, and J.J. De Yoreo. 2022. Hydroxide films on mica form charge-stabilized microphases that circumvent nucleation barriers. Science Advances 8, no. 35:Art. No. eabn7087. PNNL-SA-167076. doi:10.1126/sciadv.abn7087Li L., M. Wang, Y. Zhou, Y. Zhang, F. Zhang, Y. Wu, and Y. Wang, et al. 2022. Manipulating the Insulator-Metal Transition though Tip-Induced Hydrogenation. Nature Materials 21, no. 1:1246–1251. PNNL-SA-159760. doi:10.1038/s41563-022-01373-4Li S., C.A. Powell, S.N. Mathaudhu, B. Gwalani, A. Devaraj, and C. Wang. 2022. Review of recent progress on in situ TEM shear deformation: a retrospective and perspective view. Journal of Materials Science 57, no. 26:12177–12201. PNNL-SA-169397. doi:10.1007/s10853-022-07331-4Li S., L. Li, A. Soulami, C.A. Powell, S. Mathaudhu, A. Devaraj, and C. Wang. 2022. In-situ observation of deformation twin associated sub-grain boundary formation in copper single crystal under bending. Materials Research Letters 10, no. 7:488-495. PNNL-SA-169389. doi:10.1080/21663831.2022.2057201Li S., N. Chen, A. Rohatgi, Y. Li, C.A. Powell, S.N. Mathaudhu, and A. Devaraj, et al. 2022. Nanotwin Assisted Reversible Formation of Low Angle Grain Boundary Upon Reciprocating Shear Load. Acta Materialia 230. PNNL-SA-167698. doi:10.1016/j.actamat.2022.117850Lim H., S. Chae, L. Yan, G. Li, R. Feng, Y. Shin, and Z. Nie, et al. 2022. Crosslinked Polyethyleneimine Gel Polymer Interface to Improve Cycling Stability of RFBs. Energy Material Advances 2022. PNNL-SA-160359. doi:10.34133/2022/9863679Lin F., K. Rappe, L. Kovarik, M. Song, X.S. Li, M.H. Engelhard, and Y. Wang. 2022. Effects of high-temperature CeO2 calcination on the activity of Pt/CeO2 catalysts for oxidation of unburned hydrocarbon fuels. Catalysis Science & Technology 12, no. 8:2462-2470. PNNL-SA-169750. doi:10.1039/d2cy00030jLiu A., M. Chow, A. Wildman, M.J. Frisch, S. Hammes-Schiffer, and X. Li. 2022. Simultaneous Optimization of Nuclear-Electronic Orbitals. Journal of Physical Chemistry A 126, no. 39:7033–7039. PNNL-SA-177723. doi:10.1021/acs.jpca.2c05172Liu F., T. Truttmann, D. Lee, B.E. Matthews, I. Laraib, A. Janotti, and S.R. Spurgeon, et al. 2022. Hybrid Molecular Beam Epitaxy of Germanium-based Oxides. Communications Materials 3, no. 1:Art. No. 69. PNNL-SA-171432. doi:10.1038/s43246-022-00290-yLiu J., A. Sheng, X. Li, Y. Arai, Y. Ding, M. Nie, and M. Yan, et al. 2022. Understanding the importance of labile Fe(III) during Fe(II)-Catalyzed Transformation of Metastable Iron Oxyhydroxides. Environmental Science & Technology 56. PNNL-SA-178846. doi:10.1021/acs.est.1c08044Liu J., R. Kannan, D. Zhang, T. Liu, P. Nandwana, and A. Devaraj. 2022. Multi-scale characterization of supersolidus liquid phase sintered H13 tool steel manufactured via binder jet additive manufacturing. Additive Manufacturing 56. PNNL-SA-170859. doi:10.1016/j.addma.2022.102834Liu J., S.D. Taylor, O. Qafoku, B.W. Arey, R.J. Colby, A.M. Eaton, and J. Bartrand, et al. 2022. Visualizing the distribution of water in nominally anhydrous minerals at the atomic scale: Insights from atom probe tomography on fayalite. Geophysical Research Letters 49, no. 2:Art. No. e2021GL094914. PNNL-SA-160964. doi:10.1029/2021GL094914Liu L., K. Kruska, G.B. Hall, R.A. Clark, D.E. Meier, and E.C. Buck. 2022. Formation and growth of cerium (III) oxalate nanocrystals by liquid-cell transmission electron microscopy. Scripta Materialia 219. PNNL-SA-172359. doi:10.1016/j.scriptamat.2022.114856Liu X., P. Wang, Y. Shen, L. Zheng, L. Han, J. Deng, and J. Zhang, et al. 2022. Boosting SO2-Resistant NOx Reduction by Modulating Electronic Interaction of Short-Range Fe-O Coordination over Fe2O3/TiO2 Catalysts. Environmental Science & Technology 56, no. 16:11646–11656. PNNL-SA-169804. doi:10.1021/acs.est.2c01812Lonergan C.E., M.O. Yokosuk, E. Diaz, T.J. Johnson, and T.L. Myers. 2022. Determining Infrared Optical Constants for Dolomite using Single Angle Reflectance and Spectroscopic Ellipsometry. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXIII, April 3-13, 2022, Orlando, FL. Proceedings of the SPIE, edited by J.A. Guicheteau and C.R. Howle, 12116, Paper No. 1211607. Bellingham, Washington:SPIE. PNNL-ACT-SA-10629. doi:10.1117/12.2618920Lukoyanov D., Z. Yang, A. Perez-Gonzalez, S. Raugei, D.R. Dean, L. Seefeldt, and B. Hoffman. 2022. 13C ENDOR Characterization of the Central Carbon Within the Nitrogenase Catalytic Cofactor Indicates That the CFe6 Core is a Stabilizing ‘Heart of Steel’. Journal of the American Chemical Society 144, no. 40:18315–18328. PNNL-SA-174111. doi:10.1021/jacs.2c06149Luong N.T., E.S. Ilton, A. Shchukarev, and J. Boily. 2022. Water film-driven Mn (oxy)(hydr)oxide nanocoating growth on Rhodochrosite. Geochimica et Cosmochimica Acta 329. PNNL-SA-178998. doi:10.1016/j.gca.2022.05.019Lybrand R.A., O. Qafoku, M.E. Bowden, M.F. Hochella, L. Kovarik, D.E. Perea, and N. Qafoku, et al. 2022. Fungal hyphae develop where titanomagnetite inclusions reach the surface of basalt grains. Scientific Reports 12. PNNL-SA-163525. doi:10.1038/s41598-021-04157-zMa X., B. Gwalani, J. Tao, M. Efe, M.J. Olszta, M. Song, and S.B. Yadav, et al. 2022. Shear strain gradient in Cu/Nb nanolaminates: strain accommodation and chemical mixing. Acta Materialia 234. PNNL-SA-168943. doi:10.1016/j.actamat.2022.117986Ma X., M.J. Olszta, J. Liu, M. Song, M. Pole, M. Pallaka, and J.A. Silverstein, et al. 2022. Temperature-dependent formation of gradient structures with anomalous hardening in an Al-Si alloy. Materials Science and Engineering A. Structural Materials: Properties, Microstructure and Processing 858. PNNL-SA-172014. doi:10.1016/j.msea.2022.144061Makurat S., Q. Yuan, J. Czub, L. Chomicz-Manka, W. Cao, X. Wang, and J. Rak. 2022. Guanosine Dianions Hydrated by One to Four Water Molecules. The Journal of Physical Chemistry Letters 13, no. 14:3230–3236. PNNL-SA-171710. doi:10.1021/acs.jpclett.2c00512Mantilla A.B., C. Wang, Y. Gu, Z. Schultz, and P.Z. El-Khoury. 2022. Multipolar Raman Scattering vs Interfacial Nano-Chemistry: Case of 4-Mercaptopyridine on Gold. Journal of the American Chemical Society 144, no. 45:20561–20565. PNNL-SA-178623. doi:10.1021/jacs.2c10132Mato J., D. Tzeli, and S.S. Xantheas. 2022. The Many-Body Expansion for Metals I: The Alkaline Earth metals Be, Mg, and Ca. The Journal of Chemical Physics 157, no. 8:Art. No. 084313. PNNL-SA-171885. doi:10.1063/5.0094598Matyas J., and J.E. Amonette. 2022. Improved Moisture Management Technology for Eco-N-Control Fertilizer Richland, WA: Pacific Northwest National Laboratory. PNNL-33360Miller Q., and H.T. Schaef. 2022. Activation Energy of Magnesite (MgCO3) Precipitation: Recent Insights from Olivine Carbonation Studies. Environmental Science: Advances 1, no. 4:426-429. PNNL-SA-174595. doi:10.1039/D2VA00066KMoore C.G., D. Zhang, R.J. Rousseau, V. Glezakou, and J. McEwen. 2022. Determining the Adsorption Energetics of 2,3-Butanediol on RuO2(110): Coupling First-Principles Calculations With Global Optimizers. Frontiers in Energy Research 9. PNNL-SA-170248. doi:10.3389/fenrg.2021.781001Morales A.C., J. Tomlin, C.P. West, F. Rivera-Adorno, B.N. Peterson, S.A. Sharpe, and Y. Noh, et al. 2022. Atmospheric emission of nanoplastics from sewer pipe repairs. Nature Nanotechnology 17, no. 11:1171–1177. PNNL-SA-176507. doi:10.1038/s41565-022-01219-9Motkuri R.K., J. Schmid, D. Barpaga, Y. Cheng, G.B. Hall, V. Shutthanadan, and S.D. Chatterjee, et al. 2022. A Review: PFAS Adsorption, Sensing, and Remediation with Engineered Nanoporous Materials Richland, WA: Pacific Northwest National Laboratory. PNNL-33610Myers T.L., B.E. Bernacki, M.J. Wilhelm, K.L. Jensen, T.J. Johnson, O.M. Primera-Pedrozo, and R.G. Tonkyn, et al. 2022. Influence of Intermolecular Interactions on the Infrared Complex Index of Refraction for Binary Liquid Mixtures. Physical Chemistry Chemical Physics 24, no. 36:22206-22221. PNNL-SA-173808. doi:10.1039/D2CP02920KNam Y., D. Cho, B. Gu, J. Rouxel, D. Keefer, N. Govind, and S. Mukamel. 2022. Time-Evolving Chirality Loss in Molecular Photodissociation Monitored by X-ray Circular Dichroism Spectroscopy. Journal of the American Chemical Society 144, no. 44:20400–20410. PNNL-SA-176558. doi:10.1021/jacs.2c08458Nascimento D.R., and N. Govind. 2022. Computational Approaches for XANES, VtC-XES, and RIXS using Linear-Response Time-Dependent Density Functional Theory Based Methods. Physical Chemistry Chemical Physics 24, no. 24:14680-14691. PNNL-SA-170908. doi:10.1039/D2CP01132HNayyar I.H., B. Ginovska, M.E. Bowden, G.M. Edvenson, B.L. Tran, and S. Autrey. 2022. Analysis of intermediates and products from the dehydrogenation of Mg(BH4)2. Journal of Physical Chemistry A 126, no. 3:444-452. PNNL-SA-168448. doi:10.1021/acs.jpca.1c09690Nguyen M., B.A. Helfrecht, R.J. Rousseau, and V. Glezakou. 2022. Actinides in Complex Reactive Media: A Combined Ab Initio Molecular Dynamics and Machine Learning Analytics Study of Transuranic Ions in Molten Salts. Journal of Molecular Liquids 365. PNNL-SA-171071. doi:10.1016/j.molliq.2022.120115Nienhuis-Marcial E.T., M. Pouvreau, T.R. Graham, M.P. Prange, K. Page, J.S. Loring, and A.G. Stack, et al. 2022. Structure and reactivity of sodium aluminate complexes in alkaline solutions. Journal of Molecular Liquids 367, no. Part A:Art. No. 120379. PNNL-SA-175319. doi:10.1016/j.molliq.2022.120379Nune S.K., Q. Miller, H.T. Schaef, T. Jian, M. Song, D. Li, and V. Shutthanandan, et al. 2022. Transport of Polymer-Coated Metal-Organic Framework Nanoparticles in Porous Media. Scientific Reports 12. PNNL-SA-158528. doi:10.1038/s41598-022-18264-yNurrohman H., L. Carter, N. Barnes, S. Zehra, V. Singh, J. Tao, and S.J. Marshall, et al. 2022. The Role of Process-Directing Agents on Enamel Lesion Remineralization: Fluoride Boosters. Biomimetics 7, no. 2:54. PNNL-SA-193121. doi:10.3390/biomimetics7020054Obloy, L., P.Z. El-Khoury, and A.N. Tarnovsky. 2022. Excited-State-Selective Ultrafast Relaxation Dynamics and Photoisomerization of trans-4,4’- Azopyridine. The Journal of Physical Chemistry Letters 13, no. 46:10863–10870. PNNL-SA-178125. doi:10.1021/acs.jpclett.2c02523Padavala Krishna Murthy S., K. Artyushkova, S.W. Boettcher, S. Nemsak, and K.A. Stoerzinger. 2022. Understanding methanol dissociative adsorption and oxidation on amorphous oxide films. Faraday Discussions 236. PNNL-SA-180619. doi:10.1039/D1FD00109DPanapitiya G.U., M.K. Girard, A.M. Hollas, J.P. Sepulveda, V. Murugesan, W. Wang, and E.G. Saldanha. 2022. Evaluation of Deep Learning Architectures for Aqueous Solubility Prediction. ACS Omega 7, no. 18:15695–15710. PNNL-SA-161618. doi:10.1021/acsomega.2c00642Pant A., C. Gupta, K. Senkalla, G.R. Felsted, X. Xia, T. Spohn, and S.T. Dunham, et al. 2022. Reduced photothermal heating in diamonds enriched with H3 point defects. Journal of Applied Physics 131, no. 24:234401. PNNL-SA-173500. doi:10.1063/5.0090661Parikh P.A., H. Chung, E.A. Vo, A. Banerjee, S. Meng, and A. Devaraj. 2022. Nanoscale Compositional Mapping of Commercial LiNi0.8Co0.15Al0.05O2 Cathodes using Atom Probe Tomography. Journal of Physical Chemistry C 126, no. 34:14380–14388. PNNL-SA-174918. doi:10.1021/acs.jpcc.2c01217Parruzot B., J. Crum, J. Reiser, J.J. Neeway, S.N. Kerisit, R.C. Daniel, and J.F. Bonnett, et al. 2022. Effect of zeolite type, temperature, and pH on Stage III glass alteration behavior for two nuclear waste glasses. Journal of Nuclear Materials 567. PNNL-SA-166084. doi:10.1016/j.jnucmat.2022.153717Peng B., and K. Kowalski. 2022. Mapping renormalized coupled cluster methods to quantum computers through a compact unitary representation of nonunitary operators. Physical Review Research 4, no. 4:Art. No. 043172. PNNL-SA-174394. doi:10.1103/PhysRevResearch.4.043172Perras F.A., D.F. Flesariu, S.A. Southern, C. Nicolaides, J.D. Bazak, N.M. Washton, and T. Trypiniotis, et al. 2022. Methyl-Driven Overhauser Dynamic Nuclear Polarization. The Journal of Physical Chemistry Letters 13, no. 18:4000-4006. PNNL-SA-172525. doi:10.1021/acs.jpclett.2c00748Petrik N.G., M.D. Baer, C.J. Mundy, and G.A. Kimmel. 2022. Mixed molecular and dissociative water Adsorption on hydroxylated TiO2(110): An Infrared Spectroscopy and Ab Initio Molecular Dynamics Study. Journal of Physical Chemistry C 126, no. 51:21616–21627. PNNL-SA-178151. doi:10.1021/acs.jpcc.2c07063Pham H., A. DelaRiva, E.J. Peterson, R. Alcala, K. Khivantsev, J. Szanyi, and X.S. Li, et al. 2022. Designing Ceria/Alumina for Efficient Trapping of Platinum Single Atoms. ACS Sustainable Chemistry & Engineering 10, no. 23:7603–7612. PNNL-SA-173717. doi:10.1021/acssuschemeng.2c01380Piccini G., M. Lee, S.F. Yuk, D. Zhang, G.B. Collinge, L. Kollias, and M. Nguyen, et al. 2022. Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis. Catalysis Science & Technology 12, no. 1:12-37. PNNL-SA-164553. doi:10.1039/d1cy01329gPolites E.G., H.T. Schaef, J.A. Horner, A.T. Owen, J.E. Holliman, B.P. McGrail, and Q. Miller. 2022. Exotic Carbonate Mineralization Recovered from a Deep Basalt Carbon Storage Demonstration. Environmental Science & Technology 56, no. 20:14713–14722. PNNL-SA-172801. doi:10.1021/acs.est.2c03269Powell S.M., M. Zhou, J.E. Evans, G.E. Johnson, and L. Pasa-Tolic. 2022. Developing High-Flux Ion Soft Landing with Mass-Selection for Improved Cryo-Electron Microscopy Richland, WA: Pacific Northwest National Laboratory. PNNL-33371Prabhakaran V., J.E. Romo, A. Bhattarai, K.S. George, Z.M. Norberg, D.S. Kalb, and E. Apra, et al. 2022. Integrated Photoelectrochemical Energy Storage Cells Prepared by Benchtop Ion Soft Landing. Chemical Communications 58, no. 65:9060-9063. PNNL-SA-151277. doi:10.1039/D2CC02595GQi X., B. Jin, B. Cai, F. Yan, J.J. De Yoreo, C. Chen, and J. Pfaendtner. 2022. Molecular Driving Force for Facet Selectivity of Sequence-Defined Amphiphilic Peptoids at Au-Water Interfaces. Journal of Physical Chemistry B 126, no. 27:5117-5126. PNNL-SA-174034. doi:10.1021/acs.jpcb.2c02638Qi X., Y. Zhao, K. Lachowski, J. Boese, Y. Cai, O. Dollar, and B. Hellner, et al. 2022. Predictive Theoretical Framework for Dynamic Control of Bioinspired Hybrid Nanoparticle Self-Assembly. ACS Nano 16, no. 2:1919–1928. PNNL-SA-161972. doi:10.1021/acsnano.1c04923Qiao Y., D.R. Merkel, E.K. Nickerson, R.J. Seffens, Y. Shin, M. Pallaka, and J.L. Ramos, et al. 2022. The Roles of Interface, Adherend, and Adhesive in Plasma- and Other-treated Joints of Metals and FRP Materials Under Shear Deformation. In Proceedings of the American Society for Composites - 37th Technical Conference, (ASC 2022), September 19-21, 2022, Tucson, AZ, edited by O. Zhupanska and E. Madenci. Lancaster, Pennsylvania:DEStech Publications, Inc. PNNL-SA-174097. doi:10.12783/asc37/36378Qiao Y., D.R. Merkel, E.K. Nickerson, Y. Shin, R.J. Seffens, A. Ortiz, and K.L. Simmons. 2022. Mode I Tensile Fracture Behavior of Adhesively-bonded Metal-Metal, Metal-CFRP, and CFRP-CFRP Bi-material Combinations Analyzed by Size Effect Method. Composites. Part A, Applied science and manufacturing 160. PNNL-SA-170430. doi:10.1016/j.compositesa.2022.107025Qiao Y., Y. Shin, E.K. Nickerson, D.R. Merkel, A. Ortiz, and K.L. Simmons. 2022. Adhesively-bonded Metal-CFRTP Bi-materials: Enhanced Crack Growth Resistance via Plasma and Quantified Fracture via Size Effect Method. In Proceedings of the American Society for Composites - 37th Technical Conference, (ASC 2022), September 19-21, 2022, Tucson, AZ, edited by O. Zhupanska and E. Madenci. Lancaster, Pennsylvania:DEStech Publications, Inc. PNNL-SA-173713. doi:10.12783/asc37/36496Qomi M., Q. Miller, S. Zare, H.T. Schaef, J. Kaszuba, and K.M. Rosso. 2022. Molecular-Scale Mechanisms of CO2 Mineralization in Nanoscale Interfacial Water Films. Nature Reviews Chemistry 6, no. 9:598-613. PNNL-SA-169144. doi:10.1038/s41570-022-00418-1Reynolds J., A.C. Acosta, S. Kang, S. Li, A.S. Lipton, M.E. Bowden, and N.R. Myllenbeck, et al. 2022. Teaching an Old Reagent New Tricks: Synthesis, Unusual Reactivity, and Solution Dynamics of Borohydride Grignard Compounds. Organometallics 41, no. 20:2823–2832. PNNL-SA-174730. doi:10.1021/acs.organomet.2c00284Reza E Rabby M., A. Srivastava, M. Pole, A.K. Nittala, B. Gwalani, and K.S. Kappagantula. 2022. Solid Phase Processing of Lead-Free Brass with Carbon Additives Richland, WA: Pacific Northwest National Laboratory. PNNL-33415Rodriguez A., A.V. Krayev, M. Velicky, O. Frank, and P.Z. El-Khoury. 2022. Nano-Optical Visualization of Interlayer Interactions in WSe2/WS2 Heterostructures. The Journal of Physical Chemistry Letters 13, no. 25:5854-5859. PNNL-SA-174177. doi:10.1021/acs.jpclett.2c01250Samarakoon W.S., J. Hu, M. Song, M.E. Bowden, N. Lahiri, J. Liu, and L. Wang, et al. 2022. Direct Imaging of the Structural and Morphological Evolution of Epitaxial LiCoO2 Films during Charge and Overcharge. Journal of Physical Chemistry C 126, no. 37:15882-15890. PNNL-SA-171524. doi:10.1021/acs.jpcc.2c01940Samarakoon W.S., P.V. Sushko, D. Lee, B. Jalan, H. Zhou, Y. Du, and Z. Feng, et al. 2022. Transient electron scavengers modulate carrier density at a polar/nonpolar perovskite oxide heterojunction. Physical Review Materials 6, no. 10:Art. No. 103405. PNNL-SA-178119. doi:10.1103/PhysRevMaterials.6.103405Sassi M., A.M. Chaka, D.J. Senor, and A.M. Casella. 2022. First-Principles Study of Tritium Trapping by Point Defects in Fe-Al Aluminide Coating Phases Richland, WA: Pacific Northwest National Laboratory. PNNL-33519Saunders D.L., S.C. Smith, K.L. Jensen, R.G. Tonkyn, J.S. Loring, A.M. Bradley, and C.A. Banach, et al. 2022. Spectral Data and Databases for Optical Sensing of Mining, Materials and Mineral Characterization including in situ and Standoff Sensing. In Optics InfoBase Conference Papers: Applied Industrial Spectroscopy (AIS 2022), July 11-15, 2022, Vancouver, Canada, Art. No. ATu5G.3. Washington, District Of Columbia:Optica Publishing Group. PNNL-SA-174420. Schindler M., M.J. Schreckenbach, M.G. Wirth, O. Qafoku, L. Kovarik, and D.E. Perea. 2022. Deciphering the Distribution and Crystal-Chemical Environment of Arsenic, Lead, Silica, Phosphorous, Tin and Zinc in a Porous Ferrihydrite Grain using Transmission Electron Microscopy and Atom Probe Tomography. ACS Earth and Space Chemistry 6, no. 3:558–570. PNNL-SA-168344. doi:10.1021/acsearthspacechem.1c00374Schmid J., M. Wang, O.Y. Gutierrez-Tinoco, R.M. Bullock, D.M. Camaioni, and J.A. Lercher. 2022. Controlling Reaction Routes in Noble-Metal-Catalyzed Conversion of Aryl Ethers. Angewandte Chemie International Edition 61, no. 30:Art. No. e202203172. PNNL-SA-172526. doi:10.1002/anie.202203172Sebti E., H.A. Evans, H. Chen, P.M. Richardson, K.M. White, R. Giovine, and K. Koirala, et al. 2022. Stacking Faults Assist Lithium-Ion Conduction in a Halide-Based Superionic Conductor. Journal of the American Chemical Society 144, no. 13:5795–5811. PNNL-SA-170914. doi:10.1021/jacs.1c11335Sergentu D., F. Gendron, E.D. Walter, S. Park, C. Capan, R.G. Surbella, and C.Z. Soderquist, et al. 2022. Equatorial Electronic Structure in the Uranyl Ion: Cs2UO2Cl4 and Cs2UO2Br4. Inorganic Chemistry 61, no. 9:3821–3831. PNNL-SA-166314. doi:10.1021/acs.inorgchem.1c02832Sharp M., C.J. Lee, M. Mahapatra, R.S. Smith, B.D. Kay, and Z. Dohnalek. 2022. Preparation and characterization of model homotopic catalysts: Rh adatoms, nanoparticles, and mixed oxide surfaces on Fe3O4(001). Journal of Physical Chemistry C 126, no. 34:14448–14459. PNNL-SA-173190. doi:10.1021/acs.jpcc.2c03426Shimskey R.W., K. Adams, T.C. Kaspar, L.E. Sweet, M.J. Olszta, J.B. Lang, and Z.F. Huber. 2022. Alternate Methods for Cleaning Zirconium Plate Richland, WA: Pacific Northwest National Laboratory. PNNL-32829Shin Y., Y. Qiao, N.L. Canfield, Z. Yu, H. Meyer, D.R. Merkel, and E.K. Nickerson, et al. 2022. Significant slowdown of plasma-optimized surface energy deactivation by vacuum sealing for efficient adhesive bonding. Composites Part B: Engineering 240. PNNL-SA-170346. doi:10.1016/j.compositesb.2022.110001Simmons K.L., L.D. Fring, W. Kuang, Y. Shin, Y. Chou, Y. Ni, and Y. Qiao, et al. 2022. Gap Analysis on the Impacts of Hydrogen Addition to the North American Natural Gas Infrastructure Polyethylene Pipelines Richland, WA: Pacific Northwest National Laboratory. PNNL-33736Smith R.M., M. Amiri, N.P. Martin, A.L. Lulich, L.N. Palys, G. Zhu, and J.J. De Yoreo, et al. 2022. Solvent-Driven Transformation of Zn/Cd2+-Deoxycholate Assemblies. Inorganic Chemistry 61, no. 3:1275–1286. PNNL-SA-179971. doi:10.1021/acs.inorgchem.1c02245Smith W.T., M. Pouvreau, K.M. Rosso, and A.E. Clark. 2022. pH dependent reactivity of boehmite surfaces from first principles molecular dynamics. Physical Chemistry Chemical Physics 24, no. 23:14177-14186. PNNL-SA-170082. doi:10.1039/D2CP00534DSong I., K. Khivantsev, Y. Wang, and J. Szanyi. 2022. Elucidating the role of CO in NO storage mechanism on Pd/SSZ-13 with in situ DRIFTS. Journal of Physical Chemistry C 126, no. 3:1439–1449. PNNL-SA-168814. doi:10.1021/acs.jpcc.1c10163Song I., K. Khivantsev, Y. Wu, M.E. Bowden, Y. Wang, and J. Szanyi. 2022. Unusual water-assisted NO adsorption over Pd/FER calcined at high temperatures: The effect of cation migration. Applied Catalysis B: Environmental 318. PNNL-SA-172537. doi:10.1016/j.apcatb.2022.121810Speelman A.L., J.B. Gerken, S.P. Heins, E.S. Wiedner, S.S. Stahl, and A.M. Appel. 2022. Determining Overpotentials for the Oxidation of Alcohols by Molecular Electrocatalysts in Non-aqueous Solvents. Energy & Environmental Science 15, no. 10:4015-4024. PNNL-SA-170546. doi:10.1039/d2ee01458kSpinola D., R. Portes, J. Fedenko, R.A. Lybrand, A. Dere, F. Biles, and T.P. Trainor, et al. 2022. Lithological controls on soil geochemistry and clay mineralogy across Spodosols in the coastal temperate rainforest of southeast Alaska. Geoderma 428. PNNL-SA-184413. doi:10.1016/j.geoderma.2022.116211Stavenger T.J., E. Crane, K.C. Smith, C.T. Kang, S.M. Girvin, and N.O. Wiebe. 2022. C2QA - Bosonic Qiskit. In IEEE High Performance Extreme Computing Conference (HPEC 2022), September 19-23, 2022, Waltham, MA, 1-8. Piscataway, New Jersey:IEEE. PNNL-SA-174542. doi:10.1109/HPEC55821.2022.9926318Stein S.A., N.O. Wiebe, Y. Ding, B. Peng, K. Kowalski, N.A. Baker, and J.A. Ang, et al. 2022. EQC: Ensembled Quantum Computing for Variational Quantum Algorithms. In Proceedings of the 49th Annual International Symposium on Computer Architecture (ISCA 2022), June 18-22, 2022, New York, NY, 59–71. New York, New York:Association for Computing Machinery. PNNL-SA-165576. doi:10.1145/3470496.3527434Strange L.E., V. Shutthanandan, M. Song, M.E. Bowden, Q. Miller, R. Prabhakaran, and R.W. Shimskey, et al. 2022. Multimodal Analysis and Characterization of the Boehmite Layer formed on AA6061 Before and After Alkaline Etching. Journal of Materials Research and Technology 21. PNNL-SA-174631. doi:10.1016/j.jmrt.2022.09.125Szecsody J.E., H.P. Emerson, R.D. Mackley, M. Snyder, C.T. Resch, and S.R. Baum. 2022. Characterization of Contaminants and Mobility in WMA A-AX Boreholes D0006 and D0008 Richland, WA: Pacific Northwest National Laboratory. PNNL-33346Tao J., E. Hanson, A. Dohnalkova, G.W. Buchko, B. Jin, W.J. Shaw, and B.J. Tarasevich. 2022. Changes in the C-terminal, N-terminal, and Histidine Regions of Amelogenin Reveal the Role of Oligomer Quaternary Structure on Adsorption and Hydroxyapatite Mineralization. Frontiers in Physiology 13. PNNL-SA-159591. doi:10.3389/fphys.2022.1034662Taylor S.D., D.D. Gregory, D.E. Perea, L. Kovarik, J.B. Cliff, and T.W. Lyons. 2022. Pushing the limits: Resolving paleoseawater signatures in nanoscale fluid inclusions by atom probe tomography. Earth and Planetary Science Letters 599. PNNL-SA-172856. doi:10.1016/j.epsl.2022.117859Thevuthasan S., and V. Murugesan. 2022. Developing in-situ capabilities for synchrotron light source relevant to PNNL mission research areas Richland, WA: Pacific Northwest National Laboratory. PNNL-32741Uberuaga B.P., P. Simonnin, K.M. Rosso, D.K. Schreiber, and M. Asta. 2022. The effect of Cr alloying on defect migration at Ni grain boundaries. Journal of Materials Science 57, no. 23:10499–10516. PNNL-SA-166134. doi:10.1007/s10853-021-06590-xVila F.D., H. Pathak, B. Peng, A.R. Panyala, E. Mutlu, N.P. Bauman, and J.J. Rehr, et al. 2022. Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer. Journal of Chemical Physics 157, no. 4:Art. No. 44101. PNNL-SA-173143. doi:10.1063/5.0099192Vinod A., Y. Bhimavarapu, M. Hananovitz, Y. Stern, S. Gulec, A.K. Jena, and S.B. Yadav, et al. 2022. Mucus-Inspired Tribology, a Sticky Yet Flowing Hydrogel. ACS Applied Polymer Materials 4, no. 11:8527-8535. PNNL-SA-181108. doi:10.1021/acsapm.2c01434Wang C., and P.Z. El-Khoury. 2022. Multimodal (Non)Linear Optical Nanoimaging and Nanospectroscopy. The Journal of Physical Chemistry Letters 13, no. 31:7350-7354. PNNL-SA-174591. doi:10.1021/acs.jpclett.2c01993Wang G., D. Kim, M.J. Olszta, M.E. Bowden, D.K. Schreiber, S.A. Saslow, and W. Um, et al. 2022. Metallic Technetium Sequestration in Nickel Core/Shell Microstructure during Fe(OH)2 Transformation with Ni doping. Journal of Hazardous Materials 425. PNNL-SA-146435. doi:10.1016/j.jhazmat.2021.127779Wang L., M. Hossain, Y. Du, and S.A. Chambers. 2022. Exploring the potential of high entropy perovskite oxides as catalysts for water oxidation. Nano Today 47. PNNL-SA-178028. doi:10.1016/j.nantod.2022.101697Wang Q., E. Nakouzi, E.A. Ryan, and C. Venkata Subban. 2022. Flow-Assisted Selective Mineral Extraction from Seawater. Environmental Science & Technology Letters 9, no. 7:645-649. PNNL-SA-170825. doi:10.1021/acs.estlett.2c00229Wang T., T. Liu, T.J. Roosendaal, and P. Upadhyay. 2022. Reinforcing the exit hole from friction stir welding and processing. Materialia 26. PNNL-SA-175228. doi:10.1016/j.mtla.2022.101611Wang T., X. Li, B. Gwalani, G.J. Grant, and C.A. Powell. 2022. Compositionally graded aluminum-silicon alloy fabricated via friction extrusion. Materials Today Communications 33. PNNL-SA-170396. doi:10.1016/j.mtcomm.2022.104423Wang X., Z.H. Syed, Z. Chen, J.D. Bazak, X. Gong, M.C. Wasson, and N.M. Washton, et al. 2022. Enhanced Catalytic Performance of a Ce/V Oxo Cluster through Confinement in Mesoporous SBA-15. ACS Applied Materials & Interfaces 14, no. 47:52886–52893. PNNL-SA-179487. doi:10.1021/acsami.2c15046Wang Y., S. Xue, Q. Lin, D. Song, Y. He, L. Liu, and J. Zhou, et al. 2022. Particle-based hematite crystallization is invariant to initial particle morphology. Proceedings of the National Academy of Sciences of the United States of America 119, no. 11:Art. No. e2112679119. PNNL-SA-170142. doi:10.1073/pnas.2112679119Wiedner E.S., A.M. Appel, S. Raugei, W.J. Shaw, and R.M. Bullock. 2022. Molecular Catalysts with Diphosphine Ligands Containing Pendant Amines. Chemical Reviews 122, no. 14:12427–12474. PNNL-SA-168825. doi:10.1021/acs.chemrev.1c01001Wildman A., Z. Tao, L. Zhao, S. Hammes-Schiffer, and X. Li. 2022. Solvated Nuclear-Electronic Orbital Structure and Dynamics. Journal of Chemical Theory and Computation 18, no. 3:1340-1346. PNNL-SA-169381. doi:10.1021/acs.jctc.1c01285Winkelman A.D., V. Dagle, T.L. Lemmon, L. Kovarik, Y. Wang, and R.A. Dagle. 2022. Effect of Alkali Metal Addition on Catalytic Performance of Ag/ZrO2/SBA-16 Catalyst for Single-Step Conversion of Ethanol to Butadiene. Catalysis Science & Technology 13, no. 4:975-983. PNNL-SA-180968. doi:10.1039/d2cy01722aWinstone G., Z. Wang, S. Klomp, G.R. Felsted, A. Laeuger, C. Gupta, and D. Grass, et al. 2022. Optical Trapping of High-Aspect-Ratio NaYF Hexagonal Prisms for kHz-MHz Gravitational Wave Detectors. Physical Review Letters 129, no. 5:Art. No. 053604. PNNL-SA-179289. doi:10.1103/PhysRevLett.129.053604Wu Y., T. Andana, Y. Wang, Y. Chen, E.D. Walter, M.H. Engelhard, and K.G. Rappe, et al. 2022. A Comparative Study between Real-world and Laboratory Accelerated Aging of Cu/SSZ-13 SCR Catalysts. Applied Catalysis B: Environmental 318. PNNL-SA-172435. doi:10.1016/j.apcatb.2022.121807Wu Y., Y. Ma, Y. Wang, K.G. Rappe, N.M. Washton, Y. Wang, and E.D. Walter, et al. 2022. Rate Controlling in Low-temperature Standard NH3-SCR: Implications from Operando EPR Spectroscopy and Reaction Kinetics. Journal of the American Chemical Society 144, no. 22:9734 - 9746. PNNL-SA-170375. doi:10.1021/jacs.2c01933Yang F., M. Moors, D. Hoang, S. Schmitz, M. Rohdenburg, H. Knorke, and A. Charvat, et al. 2022. On-Surface Single-Molecule Identification of Mass-Selected Cyclodextrin-Supported Polyoxovanadates for Multistate Resistive-Switching Memory Applications. ACS Applied Nano Materials 5, no. 10:14216–14220. PNNL-SA-177377. doi:10.1021/acsanm.2c03025Yang Z., D. Lee, J. Yue, J. Gabel, T. Lee, R. James, and S.A. Chambers, et al. 2022. Epitaxial SrTiO3 Films with Dielectric Constants Exceeding 25,000. Proceedings of the National Academy of Sciences (PNAS) 119, no. 23:Art. No. e2202189119. PNNL-SA-169640. doi:10.1073/pnas.2202189119Yano K.H., A. Kohnert, T.C. Kaspar, S.D. Taylor, S.R. Spurgeon, H. Kim, and Y. Wang, et al. 2022. Dose Rate Dependent Cation & Anion Radiation Enhanced Diffusion in Hematite. Journal of Materials Chemistry A 10, no. 45:24167-24177. PNNL-SA-172572. doi:10.1039/D2TA03403DYao J., N. Lahiri, S. Tripathi, S.L. Riechers, E.S. Ilton, S. Chatterjee, and E.C. Buck. 2022. A microfluidic electrochemical cell for studying the corrosion of uranium dioxide (UO2). RSC Advances 12, no. 30:19350 - 19358. PNNL-SA-167082. doi:10.1039/d2ra02501aYao J., S. Tripathi, E.S. Ilton, B.K. McNamara, N. Lahiri, M.J. O'Hara, and S.L. Riechers, et al. 2022. Corrosion of U233-Doped Uranium Oxide using Microfluidics Methods Richland, WA: Pacific Northwest National Laboratory. PNNL-33210Yesiltepe Y., N. Govind, T.O. Metz, and R.S. Renslow. 2022. An initial investigation of accuracy required for the identifcation of small molecules in complex samples using quantum chemical calculated NMR chemical shifts. Journal of Cheminformatics 14. PNNL-SA-181010. doi:10.1186/s13321-022-00587-7Yokosuk M.O., K.L. Jensen, J.D. Erickson, D.L. Saunders, M.E. Bowden, T.J. Johnson, and T.L. Myers. 2022. Using spectroscopic ellipsometry and single-angle reflectance to derive accurate optical constants for chemical forms of aspartame. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXIII, April 3-13, 2022, Orlando, FL. Proceedings of the SPIE, edited by J.A. Guicheteau and C.R. Howle, 12116, Paper No. 1211608. Bellingham, Washington:SPIE. PNNL-SA-170935. doi:10.1117/12.2619853Yoon H., T. Truttmann, F. Liu, B.E. Matthews, S. Choo, Q. Su, and V. Saraswat, et al. 2022. Freestanding Epitaxial SrTiO3 Nanomembranes via Remote Epitaxy using Hybrid Molecular Beam Epitaxy. Science Advances 8, no. 51:Art. No. eadd5328. PNNL-SA-173465. doi:10.1126/sciadv.add5328Yu A., M. Pole, J.D. Escobar, K.N. Bozhilov, J. Liu, J.A. Silverstein, and S. Mukherjee, et al. 2022. Decoupling of Strain and Temperature Effects on Microstructural Evolution during High Shear Strain Deformation. Materialia 22. PNNL-SA-169751. doi:10.1016/j.mtla.2022.101402Yu Y., H.Y. Sintim, A.F. Astner, D.G. Hayes, A.I. Bary, A. Zelenyuk-Imre, and O. Qafoku, et al. 2022. Enhanced Transport of TiO2 in Unsaturated Sand and Soil after Release from Biodegradable Plastic during Composting. Environmental Science & Technology 56, no. 4:2398–2406. PNNL-SA-167956. doi:10.1021/acs.est.1c07169Yu Z., T.R. Juran, X. Liu, K. Han, H. Wang, K.T. Mueller, and L. Ma, et al. 2022. Solvation Structure and Dynamics of Mg(TFSI)2 Aqueous Electrolyte. Energy and Environmental Materials 5, no. 1:295-304. PNNL-SA-156762. doi:10.1002/eem2.12174Yuan Q., W. Feng, W. Cao, Y. Zhou, L. Cheng, and X. Wang. 2022. Sodium Cationization Enables Exotic Deprotonation Sites on Gaseous Mononucleotides. The Journal of Physical Chemistry Letters 13, no. 42:9975–9982. PNNL-SA-178693. doi:10.1021/acs.jpclett.2c02691Yuk S.F., M. Lee, S.A. Akhade, M. Nguyen, V. Glezakou, and R.J. Rousseau. 2022. First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals. Catalysis Today 388-389. PNNL-SA-152016. doi:10.1016/j.cattod.2020.07.039Zare S., S. Uddin, A. Funk, Q. Miller, and M. Qomi. 2022. Nanoconfinement Matters in Humidified CO2 Interaction with Metal Silicates. Environmental Science: Nano 9, no. 10:3766-3779. PNNL-SA-175649. doi:10.1039/d2en00148aZhang S., R. Sadre, B.A. Legg, H. Pyles, T. Perciano, E.W. Bethel, and D. Baker, et al. 2022. Rotational Dynamics and Transition Mechanisms of Surface-Adsorbed Proteins. Proceedings of the National Academy of Sciences of the United States of America 119, no. 16:Art. No. e2020242119. PNNL-SA-171180. doi:10.1073/pnas.2020242119Zheng J., L. Lobbert, S. Chheda, N. Khetrapal, J. Schmid, C.A. Gaggioli, and B. Yeh, et al. 2022. Metal-organic framework supported single-site nickel catalysts for butene dimerization. Journal of Catalysis 413. PNNL-SA-174304. doi:10.1016/j.jcat.2022.06.019Zhou J., P. Chen, W. Wang, and X. Zhang. 2022. Li7P3S11 electrolyte for all-solid-state lithium-ion batteries: structure, synthesis, and applications. Chemical Engineering Journal 446, no. Part 1:Art. No. 137041. PNNL-SA-168712. doi:10.1016/j.cej.2022.137041
2021
Adiga P.P., N. Doi, C. Wong, D.M. Santosa, L. Kuo, G.A. Gill, and J.A. Silverstein, et al. 2021. The Influence of Transitional Metal Dopants on Reducing Chlorine Evolution During the Electrolysis of Raw Seawater. Applied Sciences 11, no. 24:Art. No. 11911. PNNL-SA-165321. doi:10.3390/app112411911Agarwal G., J. Howard, V. Prabhakaran, G.E. Johnson, V. Murugesan, K.T. Mueller, and L.A. Curtiss, et al. 2021. Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio Molecular Dynamics Simulations. ACS Applied Materials & Interfaces 13, no. 32:38816-38825. PNNL-SA-164872. doi:10.1021/acsami.1c07864Akers S.M., E.J. Kautz, A. Trevino-Gavito, M.J. Olszta, B.E. Matthews, L. Wang, and Y. Du, et al. 2021. Rapid and Flexible Segmentation of Electron Microscopy Data Using Few-Shot Machine Learning. npj Computational Materials 7. PNNL-SA-160786. doi:10.1038/s41524-021-00652-zAllec S.I., M. Nguyen, R.J. Rousseau, and V. Glezakou. 2021. The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): an ab initio molecular dynamics study. Journal of Chemical Physics 155, no. 4:044702. PNNL-SA-162072. doi:10.1063/5.0048894Amonette J.E., H. Blanco-Canqui, C. Hassebrook, D.A. Laird, R. Lal, J.C. Lehmann, and D. Page-Dumroese. 2021. Integrated biochar research: A roadmap. Journal of Soil and Water Conservation 76, no. 1:24A-29A. PNNL-SA-158129. doi:10.2489/jswc.2021.1115AAndana T., K.G. Rappe, F. Gao, J. Szanyi, X. Pereira Hernandez, and Y. Wang. 2021. Recent advances in hybrid metal oxide–zeolite catalysts for low-temperature selective catalytic reduction of NOx by ammonia. Applied Catalysis B: Environmental 291. PNNL-SA-160484. doi:10.1016/j.apcatb.2021.120054Arnquist I.J., F.T. Avignone, A.S. Barabash, C.J. Barton, F.E. Bertrand, E. Blalock, and B. Bos, et al. 2021. Search for double-ß decay of 76Ge to excited states of 76Se with the MAJORANA DEMONSTRATOR. Physical Review C 103, no. 1:Art. No. 015501. PNNL-SA-170284. doi:10.1103/PhysRevC.103.015501Asmussen R.M., K.A. Stoerzinger, L. Kuo, N. Doi, D.M. Santosa, and G.A. Gill. 2021. The Storage of Marine Hydrokinetic Power through Hydrogen Production Richland, WA: Pacific Northwest National Laboratory. PNNL-29248Autrey S., K. Grubel, W.S. Rosenthal, R.A. VanGundy, N.J. Henson, S.E. Flowers, and K. Koh, et al. 2021. Experimental Studies of the Dynamics of Adsorbed and Condensed Phase Iodine Species Formed in Severe Reactor Accidents: Final Project Report Richland, WA: Pacific Northwest National Laboratory. PNNL-32032Avalos N.M., T. Varga, S.T. Mergelsberg, J.A. Silverstein, and S.A. Saslow. 2021. Behavior of iodate substituted ettringite during aqueous leaching. Applied Geochemistry 125. PNNL-SA-152089. doi:10.1016/j.apgeochem.2020.104863Baer M.D., C. Chen, J.W. Grate, and J.A. Laureanti. 2021. Structural and Dynamical Design Principles for Iron-Sulfur Clusters in Sequence Defined Polymers Richland, WA: Pacific Northwest National Laboratory. PNNL-31947Baer M.D., J. Shankline, and S. Raugei. 2021. Atomistic insight on Structure and Dynamics of Spinach Acyl Carrier Protein with Substrate Length. Biophysical Journal 120, no. 17:3841-3853. PNNL-SA-155027. doi:10.1016/j.bpj.2020.12.036Bagus P.S., C.J. Nelin, C.R. Brundle, B.V. Crist, N. Lahiri, and K.M. Rosso. 2021. Combined Multiplet Theory and Experiment for the Fe 2p and 3p XPS of FeO and Fe2O3. The Journal of Chemical Physics 154, no. 9:094709. PNNL-SA-160461. doi:10.1063/5.0039765Banach C.A., A.M. Bradley, R.G. Tonkyn, O.N. Williams, J. Chong, D. Weise, and T.L. Myers, et al. 2021. Dynamic Infrared Gas Analysis from Longleaf Pine Fuel Beds Burned in a Wind Tunnel: Observation of Phenol in Pyrolysis and Combustion Phases. Atmospheric Measurement Techniques 14, no. 3:2359-2376. PNNL-SA-155481. doi:10.5194/amt-14-2359-2021Baran M.J., M.E. Carrington, S. Sahu, A. Baskin, J. Song, M.A. Baird, and K. Han, et al. 2021. Diversity-oriented synthesis of polymer membranes with ion solvation cages. Nature 592, no. 7835:225-232. PNNL-SA-159809. doi:10.1038/s41586-021-03377-7Bard A., X. Zhou, X. Xia, G. Zhu, M.B. Lim, S. Kim, and M.C. Johnson, et al. 2021. Reply to Comment on “A Mechanistic Understanding of Nonclassical Crystal Growth in Hydrothermally Synthesized Sodium Yttrium Fluoride Nanowires”. Chemistry of Materials 33, no. 10:3862-3864. PNNL-SA-160782. doi:10.1021/acs.chemmater.0c04469Bauman N.P., H. Liu, E.J. Bylaska, S. Krishnamoorthy, G. Low, C.E. Granade, and N.O. Wiebe, et al. 2021. Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states. Journal of Chemical Theory and Computation 17, no. 1:201-210. PNNL-SA-154437. doi:10.1021/acs.jctc.0c00909Bauman N.P., J. Chladek, L. Veis, J. Pittner, and K. Kowalski. 2021. Variational Quantum Eigensolver for Approximate Diagonalization of Downfolded Hamiltonians using Generalized Unitary Coupled Cluster Ansatz. Quantum Science and Technology 6, no. 3:034008. PNNL-SA-157550. doi:10.1088/2058-9565/abf602Bazak J.D., A.R. Wong, K. Duanmu, K. Han, D.M. Reed, and V. Murugesan. 2021. Concentration-Dependent Solvation Structure and Dynamics of Aqueous Sulfuric Acid Using Multinuclear NMR and DFT. Journal of Physical Chemistry B 125, no. 19:5089-5099. PNNL-SA-159548. doi:10.1021/acs.jpcb.1c01177Beck C.L., B.J. Riley, S. Chong, A.J. Karkamkar, D.R. Seiner, and S.B. Clark. 2021. Molecular Iodine Interactions with Metal Substrates: Towards the Understanding of Iodine Interactions in the Environment Following a Nuclear Accident. Journal of Nuclear Materials 546. PNNL-SA-153020. doi:10.1016/j.jnucmat.2020.152771Biasin E., D.R. Nascimento da Silva, B.I. Poulter, B. Abraham, K. Kunnus, A.T. Garcia-Esparza, and S.H. Nowak, et al. 2021. Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic x-ray scattering. Chemical Science 12, no. 10:3713-3725. PNNL-SA-156912. doi:10.1039/d0sc06227hBiasin E., Z.W. Fox, A. Andersen, K. Ledbetter, K.S. Kjaer, R. Alonso-Mori, and J. Carlstad, et al. 2021. Direct observation of coherent femtosecond solvent reorganization coupled to intramolecular electron transfer. Nature Chemistry 13. PNNL-SA-153682. doi:10.1038/s41557-020-00629-3Blanchet M., J. Heath, T.C. Kaspar, B.E. Matthews, S.R. Spurgeon, M.E. Bowden, and S.M. Heald, et al. 2021. Electronic and Structural Properties of Single-crystal Jahn-Teller Active Co1+xMn2-xO4 Thin Films. Journal of Physics: Condensed Matter 33, no. 12:124002. PNNL-SA-156954. doi:10.1088/1361-648X/abd573Brabec J., J. Brandejs, K. Kowalski, S.S. Xantheas, O.T. Legeza, and L. Veis. 2021. Massively parallel quantum chemical density matrix renormalization group method. Journal of Computational Chemistry 42, no. 8:534-544. PNNL-SA-156140. doi:10.1002/jcc.26476Bradley A.M., B.E. Bernacki, S.C. Smith, O.M. Primera-Pedrozo, R.G. Tonkyn, T.J. Johnson, and T.L. Myers. 2021. Experimental and modeling investigation of binary liquid mixtures. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXII, April-12-16, 2021, Virtual, Online. Proceedings of the SPIE, 1749, 117490R. Bellingham, Washington:SPIE. PNNL-SA-160761. doi:10.1117/12.2588558Briley E., P.I. Huestis, X. Zhang, K.M. Rosso, and J.A. Laverne. 2021. Radiolysis of Thermally Dehydrated Gibbsite. Materials Chemistry and Physics 271, no. 1:Art. No.124885. PNNL-SA-158915. doi:10.1016/j.matchemphys.2021.124885Bylaska E.J., D. Song, E.S. Ilton, S.T. O'Leary, T.L. Torralba-Sanchez, and P.G. Tratnyek. 2021. Building Toward the Future in Chemical and Materials Simulation with Accessible and Intelligently Designed Web Applications. In Annual Reports in Computational Chemistry. 163-208. PNNL-SA-165904. doi:10.1016/bs.arcc.2021.09.003Bylaska E.J., D. Song, N.P. Bauman, K. Kowalski, D. Claudino, and T.S. Humble. 2021. Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations. Frontiers in Chemistry 9. PNNL-SA-155915. doi:10.3389/fchem.2021.603019Cai X., M. Wang, P. Mu, T. Jian, D. Liu, S. Ding, and Y. Luo, et al. 2021. Sequence-Defined Nanotubes Assembled from IR780-Conjugated Peptoids for Chemo-Phototherapy of Malignant Glioma. Research 2021. PNNL-SA-160831. doi:10.34133/2021/9861384Campanella A.J., M. Nguyen, J. Zhang, T. Ngendahimana, W.E. Antholine, G. Eaton, and S. Eaton, et al. 2021. Ligand Control of Low-Frequency Electron Paramagnetic Resonance Linewidth in Cr(III) Complexes. Dalton Transactions 50, no. 15:5342-5350. PNNL-SA-158205. doi:10.1039/d1dt00066gCao W., H. Zhang, Q. Yuan, X. Zhou, S.R. Kass, and X. Wang. 2021. Observation of Conformational Simplification upon N-methylation on Amino Acid Iodide Clusters. The Journal of Physical Chemistry Letters 12, no. 11:2780-2787. PNNL-SA-159020. doi:10.1021/acs.jpclett.1c00125Cao W., S.S. Xantheas, and X. Wang. 2021. Cryogenic Vibrationally Resolved Photoelectron Spectroscopy of OH–(H2O): Confirmation of Multidimensional Franck-Condon Simulation Results for the Transition State of the OH + H2O Reaction. Journal of Physical Chemistry A 125, no. 10:2154-2162. PNNL-SA-159465. doi:10.1021/acs.jpca.1c00848Cao X., L. Zou, B.E. Matthews, L. Zhang, X. He, X. Ren, and M.H. Engelhard, et al. 2021. Optimization of fluorinated orthoformate based electrolytes for practical high-voltage lithium metal batteries. Energy Storage Materials 34, no. n/a:76-84. PNNL-SA-153014. doi:10.1016/j.ensm.2020.08.035Carter-Fenk K.D., C.J. Mundy, and J.M. Herbert. 2021. Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding. Journal of Chemical Theory and Computation 17, no. 7:4195-4210. PNNL-SA-161769. doi:10.1021/acs.jctc.1c00412Carvalho O.Q., P.P. Adiga, L. Wang, J. Liu, E. Jia, Y. Du, and S. Nemsak, et al. 2021. Probing adsorbates on La1-xSrxNiO3-d surfaces under humid conditions: implications for the oxygen evolution reaction. Journal of Physics D. Applied Physics 54, no. 27:274003. PNNL-SA-159568. doi:10.1088/1361-6463/abf674Cavaletto S., D.R. Nascimento, Y. Zhang, N. Govind, and S. Mukamel. 2021. Resonant Stimulated X-ray Raman Spectroscopy of Mixed-Valence Manganese Complexes. The Journal of Physical Chemistry Letters 12, no. 25:5925-5931. PNNL-SA-161364. doi:10.1021/acs.jpclett.1c01190Chai Y., Q. Miller, H.T. Schaef, D. Barpaga, R. Bakhshoodeh, M. Bodor, and T. Van Gerven, et al. 2021. Pressurized in situ x-ray diffraction insights into super/subcritical carbonation reaction pathways of steelmaking slags and constituent silicate minerals. Journal of Supercritical Fluids 171. PNNL-SA-154471. doi:10.1016/j.supflu.2021.105191Chang H., I.A. Rodriguez Perez, M.R. Fayette, N.L. Canfield, H. Pan, D. Choi, and X. Li, et al. 2021. Effects of Water-Based Binders on Electrochemical Performance of Manganese Dioxide Cathode in Mild Aqueous Zinc Batteries. Carbon Energy 3, no. 3:473-481. PNNL-SA-154267. doi:10.1002/cey2.84Chen F., M. Shetty, M. Wang, H. Shi, Y. Liu, D.M. Camaioni, and O.Y. Gutierrez-Tinoco, et al. 2021. Differences in Mechanism and Rate of Zeolite-Catalyzed Cyclohexanol Dehydration in Apolar and Aqueous Phase. ACS Catalysis 11, no. 5:2879-2888. PNNL-SA-159842. doi:10.1021/acscatal.0c05674Chen J., and J.J. De Yoreo. 2021. Nonclassical Crystallization Pathway in Biomolecular Self-assembly. In Crystallization via Nonclassical Pathways Vol II: Aggregation, Biomineralization, Imaging & Application. ACS Symposium Series, edited by X. Zhang. 89-103. Washington Dc:American Chemical Society. PNNL-SA-159485. Chen L., L. Kovarik, and J. Szanyi. 2021. Temperature-Dependent Communication between Pt/Al2O3 Catalysts and Anatase TiO2 Dilutant: The Effects of Metal Migration and Carbon Transfer on the Reverse Water-Gas Shift Reaction. ACS Catalysis 11, no. 19:12058-12067. PNNL-SA-163875. doi:10.1021/acscatal.1c03133Cheng G., A. Jentys, O.Y. Gutierrez-Tinoco, Y. Liu, Y. Chin, and J.A. Lercher. 2021. Critical role of solvent modulated Hydrogen-binding strength for catalytic hydrogenation of benzaldehyde on Palladium. Nature Catalysis 4, no. 11:976-985. PNNL-SA-166986. doi:10.1038/s41929-021-00701-2Cheng W., J. Lindholm, M. Holmboe, N.T. Luong, A. Shchukarev, E.S. Ilton, and K. Hanna, et al. 2021. Nanoscale hydration in layered manganese oxides. Langmuir 37, no. 2:666–674. PNNL-SA-155738. doi:10.1021/acs.langmuir.0c02592Cheng Z., N. Sharma, K. Tseng, L. Kovarik, and S. China. 2021. Direct Observation and Assessment of Phase States of Ambient and Lab-generated Sub-micron Particles upon Humidification. RSC Advances 11, no. 25:15264-15272. PNNL-SA-158604. doi:10.1039/d1ra02530aChrysler M., J. Gabel, T. Lee, A. Penn, B.E. Matthews, D.M. Kepaptsoglou, and Q. Ramasse, et al. 2021. Tuning band alignment at a semiconductor-crystalline oxide heterojunction via electrostatic modulation of the interfacial dipole. Physical Review Materials 5, no. 10:104603. PNNL-SA-163062. doi:10.1103/PhysRevMaterials.5.104603Chu Y., U. Sanyal, X.S. Li, Y. Qiu, M. Song, M.H. Engelhard, and S.D. Davidson, et al. 2021. Tuning proton transfer and catalytic properties in triple junction nanostructured catalyts. Nano Energy 86. PNNL-SA-156457. doi:10.1016/j.nanoen.2021.106046Chuev G.N., M.V. Fedotova, and M. Valiev. 2021. Renormalized site density functional theory for models of ion hydration. Journal of Chemical Physics 155, no. 6:064501. PNNL-SA-164967. doi:10.1063/5.0060249Chuev G.N., M.V. Fedotova, and M. Valiev. 2021. Renormalized site density functional theory. Journal of Statistical Mechanics: Theory and Experiment 2021, no. 3:033205. PNNL-SA-161105. doi:10.1088/1742-5468/abdeb3Claudino D., B. Peng, N.P. Bauman, K. Kowalski, and T.S. Humble. 2021. Improving the accuracy and efficiency of quantum connected moments expansions. Quantum Science and Technology 6, no. 3:034012. PNNL-SA-160369. doi:10.1088/2058-9565/ac0292Corbey J.F., L.E. Sweet, S.I. Sinkov, D.D. Reilly, C.M. Parker, J.M. Lonergan, and T.J. Johnson. 2021. Quantitative Microstructural Characterization of Plutonium Oxalate Auto-Degradation and Evidence for PuO2 Nanocrystal Formation. European Journal of Inorganic Chemistry 2021, no. 32:3277-3291. PNNL-SA-157495. doi:10.1002/ejic.202100511Cosimbescu L., K.B. Campbell, T.J. Baker, M.S. Swita, and D.J. Gaspar. 2021. The Quest for Efficient Oxygenated Fuels: Examining Interactions Between Lubricant Components and Oxygenates. Fuel 288. PNNL-SA-155100. doi:10.1016/j.fuel.2020.119728Crampton K.T., A.G. Joly, and P.Z. El-Khoury. 2021. Surface plasmon polariton pulse shaping via two-dimensional Bragg grating pairs. Nanophotonics 10, no. 2:959-965. PNNL-SA-156139. doi:10.1515/nanoph-2020-0522Crum J.V., J. Reiser, B. Parruzot, J.J. Neeway, J.F. Bonnett, S.N. Kerisit, and S.K. Cooley, et al. 2021. Seeded Stage III Glass Dissolution Behavior of a Statistically Designed Glass Matrix. Journal of the American Ceramic Society 104, no. 8:4145-4162. PNNL-SA-155214. doi:10.1111/jace.17823Cruzeiro V., A. Wildman, X. Li, and F. Paesani. 2021. Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water. The Journal of Physical Chemistry Letters 12, no. 16:3996-4002. PNNL-SA-159614. doi:10.1021/acs.jpclett.1c00486Cui Y., J. Zhuchen, B. Peng, L. Kovarik, A. Devaraj, Z. Li, and M. Tao, et al. 2021. Onset of high methane combustion rates over supported palladium catalysts: from isolated Pd cations to PdO nanoparticles. JACS Au 1, no. 4:369-408. PNNL-SA-153415. doi:10.1021/jacsau.0c00109Das H., P. Upadhyay, T. Wang, B. Gwalani, and X. Ma. 2021. Interfacial reaction during friction stir assisted scribe welding of immiscible Fe and Mg alloy system. Scientific Reports 11, no. 1:1588. PNNL-SA-155716. doi:10.1038/s41598-021-81266-9Dembowski M., J.S. Loring, M.E. Bowden, J.G. Reynolds, T.R. Graham, K.M. Rosso, and C.I. Pearce. 2021. The controlling role of atmosphere in dawsonite versus gibbsite precipitation from tetrahedral aluminate species. Dalton Transactions 50, no. 38:13438-13446. PNNL-SA-163459. doi:10.1039/D1DT02081ADevaraj A., B.E. Matthews, B.W. Arey, L.M. Bagaasen, E.C. Buck, G.J. Sevigny, and D.J. Senor. 2021. Neutron Irradiation Induced Changes in Isotopic Abundance of 6Li and 3D Nanoscale Distribution of Tritium in LiAlO2 Pellets Analyzed by Atom Probe Tomography. Materials Characterization 176. PNNL-SA-157659. doi:10.1016/j.matchar.2021.111095Dewhirst R., P. Handakumbura, C.S. Clendinen, E.S. Arm, K.L. Tate, W. Wang, and N.M. Washton, et al. 2021. High Temperature Acclimation of Leaf Gas Exchange, Photochemistry, and Metabolomic Profiles in Populus trichocarpa. ACS Earth and Space Chemistry 5, no. 8:1813–1828. PNNL-SA-163733. doi:10.1021/acsearthspacechem.0c00299Dong Z., G. Deblonde, A. Middleton, D. Hu, A. Dohnalkova, L. Kovarik, and O. Qafoku, et al. 2021. Microbe-Encapsulated Silica Gel Biosorbents for Selective Extraction of Scandium from Coal Byproducts. Environmental Science & Technology 55, no. 9:6320-6328. PNNL-SA-161032. doi:10.1021/acs.est.0c08632Doudin N., G.B. Collinge, R. Persaud, P. Gurunathan, M. Lee, V. Glezakou, and D.A. Dixon, et al. 2021. Binding and Stability of MgO Monomers on Anatase TiO2(101). Journal of Chemical Physics 154, no. 20:204703. PNNL-SA-160001. doi:10.1063/5.0047521DuBois D.L., E.S. Wiedner, and R.M. Bullock. 2021. Coordination Chemistry of Phosphine Ligands with Pendant Amines. In Comprehensive Coordination Chemistry III, edited by E. Constable, G. Parkin, and L. Que. 90-130. 3rd ed. Amsterdam:Elsevier. PNNL-SA-148047. doi:10.1016/B978-0-08-102688-5.00079-9Efe M., B. Gwalani, J. Tao, M. Song, T.C. Kaspar, A. Devaraj, and A. Rohatgi. 2021. Nanomechanical Scratching Induced Local Shear Deformation and Microstructural Evolution in Single Crystalline Copper. Applied Surface Science 562. PNNL-SA-158843. doi:10.1016/j.apsusc.2021.150132El-Khoury P.Z. 2021. Tip-Enhanced Raman Scattering on Both Sides of the Schrödinger Equation. Accounts of Chemical Research 54, no. 24:4576-4583. PNNL-SA-166712. doi:10.1021/acs.accounts.1c00597Elmi C., J.E. Post, P.J. Heaney, and E.S. Ilton. 2021. Effects of pH and Ca exchange on the structure and redox state of synthetic Na-birnessite. The American Mineralogist 106, no. 1:15–27. PNNL-SA-156275. doi:10.2138/am-2020-7112Emerson H.P., C.I. Pearce, C.H. Delegard, K.J. Cantrell, M. Snyder, M. Thomas, and B.N. Gartman, et al. 2021. Influences on Subsurface Plutonium and Americium Migration. ACS Earth and Space Chemistry 5, no. 2:279–294. PNNL-SA-147891. doi:10.1021/acsearthspacechem.0c00277Erck R., M. Song, D. Li, and L. Cosimbescu. 2021. Investigations of Polymethacrylate Tribochemical Films using X-Ray Spectroscopy and Optical Profilometry. Tribology Letters 69, no. 1:Article No. 26. PNNL-SA-155220. doi:10.1007/s11249-020-01388-5Fantuzzi F., M.A. Nascimento, B. Ginovska, R.M. Bullock, and S. Raugei. 2021. Splitting of Multiple Hydrogen Molecules by Bioinspired Diniobium Metal Complexes: A DFT Study. Dalton Transactions 50, no. 3:840-849. PNNL-SA-146919. doi:10.1039/D0DT03411HFeng R., X. Zhang, V. Murugesan, A.M. Hollas, Y. Chen, Y. Shao, and E.D. Walter, et al. 2021. Reversible Ketone Hydrogenation and Dehydrogenation for Aqueous Organic Redox Flow Batteries. Science 372, no. 6544:836–840. PNNL-SA-154606. doi:10.1126/science.abd9795Fernandez C.A., M. Correa, M. Nguyen, K.A. Rod, G.L. Dai, L. Cosimbescu, and R.J. Rousseau, et al. 2021. Progress and Challenges in Self-Healing Cementitious Materials. Journal of Materials Science 56, no. 1:201–230. PNNL-SA-138553. doi:10.1007/s10853-020-05164-7Fernando L.D., M.C. Dickwella Widanage, J. Penfield, A.S. Lipton, N.M. Washton, J. Latgé, and P. Wang, et al. 2021. Structural Polymorphism of Chitin and Chitosan in Fungal Cell Walls from Solid-State NMR and Principal Component Analysis. Frontiers in Molecular Biosciences 8. PNNL-SA-163339. doi:10.3389/fmolb.2021.727053Gabel M., P.Z. El-Khoury, and Y. Gu. 2021. Imaging Charged Exciton Localization in van der Waals WSe2/MoSe2 Heterobilayers. The Journal of Physical Chemistry Letters 12, no. 43:10589-10594. PNNL-SA-166318. doi:10.1021/acs.jpclett.1c03093Gabel M.L., B.T. O'Callahan, C.E. Groome, C. Wang, R. Ragan, Y. Gu, and P.Z. El-Khoury. 2021. Mapping Molecular Adsorption Configurations with The Journal of Physical Chemistry Letters 12, no. 14:3586-3590. PNNL-SA-160827. doi:10.1021/acs.jpclett.1c00661Gao F., T.J. Toops, and T.J. Toops. 2021. Selective Catalytic Reduction: From Basic Science to deNOx Applications [Editorial]. Catalysts 11, no. 2:article no. 250, pp 1-3. PNNL-SA-159714. doi:10.3390/catal11020250Gao P., X. Yang, Y. Tang, M. Zheng, A. Andersen, V. Murugesan, and A.M. Hollas, et al. 2021. Graphical Gaussian Process Regression Model for Aqueous Solvation Free Energy Prediction of Organic Molecules in Redox Flow Battery. Physical Chemistry Chemical Physics 23, no. 43:24892-24904. PNNL-SA-161057. doi:10.1039/D1CP04475CGibson L., J. Pfaendtner, and C.J. Mundy. 2021. Probing the Thermodynamics and Kinetics of Ethylene Carbonate Reduction at the Electrode-Electrolyte Interface with Molecular Simulations. Journal of Chemical Physics 155, no. 20:Art. No. 204703. PNNL-SA-165835. doi:10.1063/5.0067687Gigante A., N. Leick, A.S. Lipton, B.L. Tran, N.A. Strange, M.E. Bowden, and M. Martinez, et al. 2021. Thermal conversion of unsolvated Mg(B3H8)2 to BH4- in the presence of MgH2. ACS Applied Energy Materials 4, no. 4:3737-3747. PNNL-SA-158858. doi:10.1021/acsaem.1c00159Gillispie E.C., S.T. Mergelsberg, T. Varga, S.M. Webb, N.M. Avalos, M. Snyder, and A. Bourchy, et al. 2021. Competitive TcO4-, IO3-, and CrO42- Incorporation into Ettringite. Environmental Science & Technology 55, no. 2:1057–1066. PNNL-SA-151816. doi:10.1021/acs.est.0c06707Giustra Z.X., G. Chen, M. Vasiliu, A.J. Karkamkar, S. Autrey, D.A. Dixon, and S. Liu. 2021. A Comparison of Hydrogen Release Kinetics from 5- and 6-membered 1,2-BN-Cycloalkanes. RSC Advances 11, no. 54:34132-34136. PNNL-SA-165680. doi:10.1039/D1RA07477FGraham T.R., M. Dembowski, H. Wang, S.T. Mergelsberg, E.T. Nienhuis-Marcial, J.G. Reynolds, and C.H. Delegard, et al. 2021. Hydroxide promotes ion pairing in the NaNO2-NaOH-H2O system. Physical Chemistry Chemical Physics 23, no. 1:112-122. PNNL-SA-156222. doi:10.1039/D0CP04799FGrate J.W., I.J. Arnquist, E.W. Hoppe, M. Bliss, K. Harouaka, M. di Vacri, and S. Alcantar. 2021. Mass spectrometric analyses of high performance polymers to assess their radiopurity as ultra low background materials for rare event physics detectors. Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 985. PNNL-SA-148192. doi:10.1016/j.nima.2020.164685Grifoni E., G. Piccini, J.A. Lercher, V. Glezakou, R.J. Rousseau, and M. Parrinello. 2021. Confinement Effects and Acid Strength in Zeolites. Nature Communications 12, no. 1:2630. PNNL-SA-155629. doi:10.1038/s41467-021-22936-0Gu B., S. Cavaletto, D.R. Nascimento, M. Khalil, N. Govind, and S. Mukamel. 2021. Manipulating valence and core electronic excitations of a transition-metal complex using UV/Vis and X-ray cavities. Chemical Science 12, no. 23:8088-8095. PNNL-SA-160949. doi:10.1039/D1SC01774HGuo M.F., M.J. Gray, H.M. Job, C.A. Alvarez-Vasco, S. Subramaniam, X. Zhang, and L. Kovarik, et al. 2021. Uncovering the Active Sites and Demonstrating Stable Catalyst for Cost-Effective Conversion of Ethanol to 1-Butanol. Green Chemistry 23, no. 20:8030-8039. PNNL-SA-164007. doi:10.1039/D1GC01979AGurunathan P., D. Zhang, V. Glezakou, R.J. Rousseau, H. Wang, A.L. Church, and W. Beatrez, et al. 2021. Computational and experimental study for the denitrification of biomass-derived hydrothermal liquefaction oil. ACS Sustainable Chemistry & Engineering 9, no. 40:13406–13413. PNNL-SA-161879. doi:10.1021/acssuschemeng.1c02824Guye K.N., H. Shen, M.Y. Yaman, G.Y. Liao, D. Baker, and D.S. Ginger. 2021. INBOUND APPOINTEE PUBLICATION Importance of Substrate-Particle Repulsion for Protein-Templated Assembly of Metal Nanoparticles. Langmuir 37, no. 30:9111-9119. PNNL-SA-162270. doi:10.1021/acs.langmuir.1c01194Gwalani B., M. Pole, K.E. Whalen, S. Li, B.T. O'Callahan, J. Tao, and A.K. Nittala, et al. 2021. Evaluating Effects of Shear Processing on 2D Crystalline Materials in 3D Metal Matrices: Atomistic Understanding of High Shear Deformation of Copper Graphene Composites Richland, WA: Pacific Northwest National Laboratory. PNNL-32102Gwalani B., S. Dasari, A. Sharma, V. Soni, S. Shukla, A. Jagetia, and P. Agrawal, et al. 2021. High Density of Strong yet Deformable Intermetallic Nanorods Leads to an Excellent Room Temperature Strength-Ductility Combination in a High Entropy Alloy. Acta Materialia 219. PNNL-SA-165683. doi:10.1016/j.actamat.2021.117234Gwalani B., T. Torgerson, S. Dasari, A. Jagetia, M. Nartu, S. Gangireddy, and M. Pole, et al. 2021. Influence of fine-scale B2 precipitation on dynamic compression and wear properties in hypo-eutectic Al0.5CoCrFeNi high-entropy alloy. Journal of Alloys and Compounds 853. PNNL-SA-154016. doi:10.1016/j.jallcom.2020.157126Gwalani B., W. Fu, M.J. Olszta, J.A. Silverstein, D. Yadav, P. Manimunda, and A.D. Guzman, et al. 2021. Lattice misorientation evolution and grain refinement in Al-Si alloys under high-strain shear deformation. Materialia 18. PNNL-SA-160821. doi:10.1016/j.mtla.2021.101146Hahn N.T., J. Self, K. Han, V. Murugesan, K.T. Mueller, K.A. Persson, and K.R. Zavadil. 2021. Quantifying Species Populations in Multivalent Borohydride Electrolytes. Journal of Physical Chemistry B 125, no. 14:3644-3652. PNNL-SA-160363. doi:10.1021/acs.jpcb.1c00263Han K., N.T. Hahn, K.R. Zavadil, N.R. Jaegers, Y. Chen, J.Z. Hu, and V. Murugesan, et al. 2021. Factors Influencing Preferential Anion Interactions during Solvation of Multivalent Cations in Ethereal Solvents. Journal of Physical Chemistry C 125, no. 11:6005-6012. PNNL-SA-156316. doi:10.1021/acs.jpcc.0c09830Hankins K.S., V. Prabhakaran, S. Wi, V. Shutthanandan, G.E. Johnson, S. Roy, and H. Wang, et al. 2021. Role of Polysulfide Anions in Solid-Electrolyte Interphase Formation at the Lithium Metal Surface in Li-S Batteries. The Journal of Physical Chemistry Letters 12, no. 38:9360–9367. PNNL-SA-159986. doi:10.1021/acs.jpclett.1c01930Harouaka K., C.J. Allen, E.J. Bylaska, R.M. Cox, G.C. Eiden, M. di Vacri, and E.W. Hoppe, et al. 2021. Gas-phase ion-molecule interactions in a collision reaction cell with triple quadrupole-inductively coupled plasma mass spectrometry:: Investigations with N2O as the reaction gas. Spectrochimica Acta. Part B, Atomic Spectroscopy 186. PNNL-SA-158777. doi:10.1016/j.sab.2021.106309Heins S.P., P.E. Schneider, A.L. Speelman, S. Hammes-Schiffer, and A.M. Appel. 2021. Electrocatalytic Oxidation of Alcohol with Cobalt Triphosphine Complexes. ACS Catalysis 11, no. 11:6384–6389. PNNL-SA-153759. doi:10.1021/acscatal.1c00781Hensley A., G.B. Collinge, Y. Wang, and J. McEwen. 2021. Guiding the design of oxidation-resistant Fe-based single atom alloy catalysts with insights from configurational space. Journal of Chemical Physics 154, no. 17:Article No. 174709. PNNL-SA-163113. doi:10.1063/5.0048698Herz-Thyhsen R., Q. Miller, G. Rother, J. Kaszuba, T. Ashley, and K.C. Littrell. 2021. Nanoscale Interfacial Smoothing and Dissolution during Unconventional Reservoir Stimulation Implications for Hydrocarbon Mobilization and Transport. ACS Applied Materials & Interfaces 13, no. 13:15811–15819. PNNL-SA-158803. doi:10.1021/acsami.0c22524Hewitt M., H. Hernandez, and G.E. Johnson. 2021. ESI-MS Identification of the Cationic Phosphine-Ligated Gold Clusters Au1-Au22: Insight into the Gold-Ligand Ratio and Abundance of Larger Clusters. Journal of the American Society for Mass Spectrometry 32, no. 1:237–246. PNNL-SA-152914. doi:10.1021/jasms.0c00293Hu J., L. Li, E. Hu, S. Chae, H. Jia, T. Liu, and B. Wu, et al. 2021. Mesoscale-architecture-based crack evolution dictating cycling stability of advanced lithium ion batteries. Nano Energy 79. PNNL-SA-153829. doi:10.1016/j.nanoen.2020.105420Hu Y., S. Deb, D. Li, and Q. Huang. 2021. Effects of Organic Additives on the Impurity and Grain Structure of Electrodeposited Cobalt. Electrochimica Acta 368. PNNL-SA-155694. doi:10.1016/j.electacta.2020.137594Huang Q., M. Tokmina-Lukaszewska, L.E. Johnson, H. Kallas, B. Ginovska, L.C. Seefeldt, and B.P. Bothner, et al. 2021. Mechanical Coupling in the Nitrogenase Complex. PLoS Computational Biology 17, no. 3:e1008719. PNNL-SA-154305. doi:10.1371/journal.pcbi.1008719Hughey K.D., R.G. Tonkyn, W.W. Harper, V.L. Young, T.L. Myers, and T.J. Johnson. 2021. Preliminary Studies of UV Photolysis of Gas-phase CH3I in Air: Time-resolved Infrared Identification of Methanol and Formaldehyde Products. Chemical Physics Letters 768. PNNL-SA-158691. doi:10.1016/j.cplett.2021.138403Huyan C., S. Ding, Z. Lyu, M.H. Engelhard, Y. Tian, D. Du, and D. Li, et al. 2021. Selective Removal of Perfluorobutyric Acid Using an Electroactive Ion Exchanger Based on Polypyrrole@Iron Oxide on Carbon Cloth. ACS Applied Materials & Interfaces 13, no. 41:48500-48507. PNNL-SA-163041. doi:10.1021/acsami.1c09374Huynh M.T., N. Gantzler, S. Hough, D. Roundy, P.K. Thallapally, and C. Simon. 2021. Adsorbed xenon propellant storage: are nanoporous materials worth the weight?. Materials Advances 2, no. 12:4081-4092. PNNL-SA-159628. doi:10.1039/D1MA00167AIlton E.S., N.J. Henson, J. Matyas, and M. Sassi. 2021. Developing a Fundamental Knowledge Base for the Interaction of Ruthenium with Natural and Engineered Iron-Bearing Materials Richland, WA: Pacific Northwest National Laboratory. PNNL-32111Jaegers N.R., W. Hu, T.J. Weber, and J.Z. Hu. 2021. Low temperature ( Scientific Reports 11, no. 1:Article No. 7800. PNNL-SA-153706. doi:10.1038/s41598-021-87044-xJaegers N.R., Y. Wang, J.Z. Hu, and I. Wachs. 2021. Impact of Hydration on Supported V2O5/TiO2 Catalysts as Explored by Magnetic Resonance Spectroscopy. Journal of Physical Chemistry C 125, no. 30:16766-16775. PNNL-SA-157476. doi:10.1021/acs.jpcc.1c04150Jagetia A., M. Nartu, S. Dasari, A. Sharma, B. Gwalani, and R. Banerjee. 2021. Ordering-Mediated Local Nano-Clustering Results in Unusually Large Hall-Petch Strengthening Coefficients in High Entropy Alloys. Materials Research Letters 9, no. 5:213-222. PNNL-SA-158679. doi:10.1080/21663831.2020.1871440Jia H., Y. Xu, X. Zhang, S.D. Burton, P. Gao, B.E. Matthews, and M.H. Engelhard, et al. 2021. Advanced low-flammable electrolytes for stable operation of high-voltage lithium-ion batteries. Angewandte Chemie International Edition 60, no. 23:12999-13006. PNNL-SA-159888. doi:10.1002/anie.202102403Jiang D., Y. Yao, T. Li, G. Wan, X. Pereira Hernandez, Y. Lu, and J. Tian, et al. 2021. Tailoring the Local Environment of Platinum in Single-Atom Pt1/CeO2 Catalysts for Robust Low-Temperature CO Oxidation. Angewandte Chemie International Edition 60, no. 50:26054-26062. PNNL-SA-164380. doi:10.1002/anie.202108585Jiang Y., Q. Yuan, W. Cao, M. Rohdenburg, M. Nierstenhöfer, Z. Li, and Y. Yang, et al. 2021. Gaseous Cyclodextrin-closo-Dodecaborate Complexes XCD·[B12X12]2- (X= a, ß, and y; X = F, Cl, Br, and I): Electronic Structures and Intramolecular Interactions. Physical Chemistry Chemical Physics 23, no. 24:13447-13457. PNNL-SA-160788. doi:10.1039/d1cp01131fJin B., Y. Wang, C. Jin, J.J. De Yoreo, and R. Tang. 2021. Revealing Au13 as Elementary Clusters During the Early Formation of Au Nanocrystals. The Journal of Physical Chemistry Letters 12, no. 25:5938–5943. PNNL-SA-164156. doi:10.1021/acs.jpclett.1c01647Jin B., Z. Liu, C. Shao, J. Chen, L. Liu, R. Tang, and J.J. De Yoreo. 2021. Phase Transformation Mechanism of Amorphous Calcium Phosphate to Hydroxyapatite Investigated by Liquid-Cell Transmission Electron Microscopy. Crystal Growth & Design 21, no. 9:5126-5134. PNNL-SA-164157. doi:10.1021/acs.cgd.1c00503Jin T., E.L. Rivers, D. Kim, T.C. Droubay, E.P. Jahrman, D. Mar, and B.L. Weese, et al. 2021. Effect of Chlorine and Chromium on Sulfur Solubility in Low-Activity Waste Glass. International Journal of Applied Glass Science. PNNL-SA-146955. doi:10.1111/ijag.16540Jing Z., Q. Yuan, Y. Yu, X. Kong, K. Tan, J. Wang, and Q. Pei, et al. 2021. Developing Ideal Metalorganic Hydrides for Hydrogen Storage: from Theoretical Prediction to Rational Fabrication. ACS Materials Letters 3, no. 9:1417-1425. PNNL-SA-165903. doi:10.1021/acsmaterialslett.1c00488Johnson G.E., and P.Z. El-Khoury. 2021. Understanding Spin Coherence in Polyoxometalate-Based Molecular Qubits Richland, WA: Pacific Northwest National Laboratory. PNNL-31937Johnson T.J., K.D. Hughey, T.A. Blake, S.W. Sharpe, T.L. Myers, and R.L. Sams. 2021. Confirmation of PNNL Quantitative Infrared Cross-Sections for Isobutane. Journal of Physical Chemistry A 125, no. 17:3793-3801. PNNL-SA-160407. doi:10.1021/acs.jpca.1c01933Kalinin S.V., S. Zhang, M. Valleti, H. Pyles, D. Baker, J.J. De Yoreo, and M. Ziatdinov. 2021. Disentangling Rotational Dynamics and Ordering Transitions in a System of Self-Organizing Protein Nanorods via Rotationally Invariant Latent Representations. ACS Nano 15, no. 4:6471-6480. PNNL-SA-161461. doi:10.1021/acsnano.0c08914Kaspar T.C., Q. Pang, P.V. Sushko, M.E. Bowden, J. Tao, B. Gwalani, and M.J. Olszta, et al. 2021. Metastable orientation relationships in thin film Cu-Cr bilayers. Scripta Materialia 194. PNNL-SA-156813. doi:10.1016/j.scriptamat.2020.113635Kaspar T.C., S.D. Taylor, K.H. Yano, T.G. Lach, Y. Zhou, Z. Zhu, and A. Kohnert, et al. 2021. Bulk and short-circuit anion diffusion in epitaxial Fe2O3 films quantified using buried isotopic tracer layers. Advanced Materials Interfaces 8, no. 9:2001768. PNNL-SA-155914. doi:10.1002/admi.202001768Kaspar T.C., S.R. Spurgeon, B.E. Matthews, M.E. Bowden, S.M. Heald, L. Wang, and R. Kelley, et al. 2021. Incorporation of Ti in epitaxial Fe2TiO4 thin films. Journal of Physics: Condensed Matter 33, no. 31:Article No. 314004. PNNL-SA-160885. doi:10.1088/1361-648X/ac0571Kautz E.J., A. Devaraj, D.J. Senor, and S.S. Harilal. 2021. Hydrogen isotopic analysis of nuclear reactor materials using ultrafast laser-induced breakdown spectroscopy. Optics Express 29, no. 4:4936-4946. PNNL-SA-157227. doi:10.1364/OE.412351Kautz E.J., D.K. Schreiber, A. Devaraj, and B. Gwalani. 2021. Mechanistic insights into selective oxidation and corrosion of multi-principal element alloys from high resolution and in situ microscopy. Materialia 18. PNNL-SA-160297. doi:10.1016/j.mtla.2021.101148Kautz E.J., E.C. Ronnebro, A. Devaraj, D.J. Senor, and S.S. Harilal. 2021. Detection of hydrogen isotopes in Zircaloy-4 via femtosecond LIBS. Journal of Analytical Atomic Spectrometry 36, no. 6:1217-1227. PNNL-SA-159411. doi:10.1039/d1ja00034aKautz E.J., J.B. Cliff, T.G. Lach, D.D. Reilly, and A. Devaraj. 2021. Correlating Nanoscale Secondary Ion Mass Spectrometry and Atom Probe Tomography Analysis of Uranium Enrichment in Metallic Nuclear Fuel. Analyst 146, no. 1:69-74. PNNL-SA-155746. doi:10.1039/D0AN01831GKautz E.J., S. Shahrezaei, M.T. Athon, M.A. Frank, A.L. Schemer-Kohrn, A. Soulami, and C.A. Lavender, et al. 2021. Evaluating the microstructure and origin of nonmetallic inclusions in as-cast U-10 Mo fuel. Journal of Nuclear Materials 554. PNNL-SA-158125. doi:10.1016/j.jnucmat.2021.152949Kautz E.J., S.M. Lambeets, D.E. Perea, A.Y. Gerard, J. Han, J.R. Scully, and J.E. Saal, et al. 2021. Element redistributions during early stages of oxidation in a Ni38Cr22Fe20Mn10Co10 multi-principal element alloy. Scripta Materialia 194. PNNL-SA-154392. doi:10.1016/j.scriptamat.2020.10.051Kerisit S.N., S.T. Mergelsberg, C.J. Thompson, S.K. White, and J.S. Loring. 2021. Thin Water Films Enable Low-Temperature Magnesite Growth Under Conditions Relevant to Geologic Carbon Sequestration. Environmental Science & Technology 55, no. 18:12539-12548. PNNL-SA-160459. doi:10.1021/acs.est.1c03370Khivantsev K., C. Garcia Vargas, J. Tian, L. Kovarik, N.R. Jaegers, J. Szanyi, and Y. Wang. 2021. Economizing on Precious Metals in Three-Way Catalysts: Thermally Stable and Highly Active Single-Atom Rhodium on Cera for NO Abatement under Dry and Industrially Relevant Conditions. Angewandte Chemie International Edition 60, no. 1:391-398. PNNL-SA-157428. doi:10.1002/anie.202010815Khivantsev K., N.R. Jaegers, H.A. Aleksandrov, L. Kovarik, M.A. Derewinski, Y. Wang, and G. Vayssilov, et al. 2021. Biomimetic CO oxidation below-100 °C by a nitrate-containing metal-free microporous system. Nature Communications 12. PNNL-SA-192740. doi:10.1038/s41467-021-26157-3Khivantsev K., N.R. Jaegers, J. Kwak, J. Szanyi, and L. Kovarik. 2021. Precise identification and characterization of catalytically active sites on the surface of ?-alumina. Angewandte Chemie International Edition 60, no. 32:17522-17530. PNNL-SA-162118. doi:10.1002/anie.202102106Khivantsev K., N.R. Jaegers, L. Kovarik, M. Wang, J.Z. Hu, Y. Wang, and M.A. Derewinski, et al. 2021. The Superior Hydrothermal Stability of Pd/SSZ-39 in Low Temperature Passive NOx Adsorption (PNA) and Methane Combustion. Applied Catalysis B: Environmental 280. PNNL-SA-151139. doi:10.1016/j.apcatb.2020.119449Kim H., B. So, M. Kim, K. Han, and S. Oh. 2021. Seismic fault weakening via CO2 pressurization enhanced by mechanical deformation of dolomite fault gouges. Geology 49, no. 10:1245–1249. PNNL-SA-164508. doi:10.1130/G48938.1Kim K., K. Kim, J.T. Culp, P. Ohodnicki, P.K. Thallapally, and J. Tao. 2021. Synthesis of High-Quality Mg-MOF-74 Thin Films via Vapor-Assisted Crystallization. ACS Applied Materials & Interfaces 13, no. 29:35223-35231. PNNL-SA-159567. doi:10.1021/acsami.1c12000Kim Y., G.B. Collinge, M. Lee, K. Khivantsev, S. Cho, V. Glezakou, and R.J. Rousseau, et al. 2021. Surface Density Dependent Catalytic Activity of Single Palladium Atoms Supported on Ceria. Angewandte Chemie International Edition 60, no. 42:22769-22775. PNNL-SA-159438. doi:10.1002/anie.202105750Kirby B.W., J.S. Hardy, C.A. Coyle, N.L. Canfield, and T.C. Droubay. 2021. Sr and Co Vapor-Phase Transport from LSCF Cathodes. In 17th International Symposium on Solid Oxide Fuel Cells (SOF-XVII) July 18, 2021 - July 23, 2021 Stockholm, Sweden. ECS Transactions, 103, 1415-1424. Bristol:IOP Publishing. PNNL-SA-163853. doi:10.1149/10301.1415ecstKovarik L., M.E. Bowden, and J. Szanyi. 2021. High temperature transition aluminas in d-Al2O3/?-Al2O3 stability range: Review. Journal of Catalysis 393. PNNL-SA-153915. doi:10.1016/j.jcat.2020.10.009Kowalski K. 2021. Dimensionality reduction of the many-body problem using coupled-cluster subsystem flow equations: classical and quantum computing perspective. Physical Review A 104, no. 3:032804. PNNL-SA-159753. doi:10.1103/PhysRevA.104.032804Kowalski K., R.A. Bair, N.P. Bauman, J.S. Boschen, E.J. Bylaska, J.A. Daily, and W.A. de Jong, et al. 2021. From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical Reviews 121, no. 8:4962-4998. PNNL-SA-147110. doi:10.1021/acs.chemrev.0c00998Kringle L.M., W.A. Thornley, B.D. Kay, and G.A. Kimmel. 2021. Structural relaxation and crystallization in supercooled water from 170 to 260 K. Proceedings of the National Academy of Sciences (PNAS) 118, no. 14:e2022884118. PNNL-SA-158074. doi:10.1073/pnas.2022884118Lai J., N.R. Jaegers, B. Mosevitzky Lis, M. Guo, M.E. Ford, E.D. Walter, and Y. Wang, et al. 2021. Structure-Activity Relationships of Hydrothermally Aged Titania-Supported Vanadium-Tungsten Oxide Catalysts for SCR of NOx Emissions with NH3. ACS Catalysis 11, no. 19:12096–12111. PNNL-SA-158279. doi:10.1021/acscatal.1c02130Lawter A.R., T.G. Levitskaia, O. Qafoku, M.E. Bowden, F. Cintron Colon, and N. Qafoku. 2021. Simultaneous immobilization of aqueous co-contaminants using a bismuth layered material. Journal of Environmental Radioactivity 237. PNNL-SA-147691. doi:10.1016/j.jenvrad.2021.106711Lebens-Higgins Z., H. Chung, I. Temprano, M. Zuba, J. Wu, J. Rana, and C. Mejia, et al. 2021. Electrochemical Utilization of Iron IV in the Li1.3Fe0.4Nb0.3O2 Disordered Rocksalt Cathode. Batteries and Supercaps 4, no. 5:771-777. PNNL-SA-156856. doi:10.1002/batt.202000318Lee C.J., M. Sharp, R.S. Smith, B.D. Kay, and Z. Dohnalek. 2021. Adsorption of ethane, ethene, and ethyne on reconstructed Fe3O4(001). Surface Science 714. PNNL-SA-161889. doi:10.1016/j.susc.2021.121932Lee I., M. Lee, L. Tao, T. Ikuno, R. Khare, A. Jentys, and T. Huthwelker, et al. 2021. Activity of Cu-Al-oxo extra-framework clusters for selective methane oxidation on Cu exchanged zeolites. JACS Au 1, no. 9:1412-1421. PNNL-SA-160856. doi:10.1021/jacsau.1c00196Lee J., D. Nichols, N.D. Browning, and B.L. Mehdi. 2021. Controlling Radiolysis Chemistry on the Nanoscale in Liquid Cell Scanning Transmission Electron Microscopy. Physical Chemistry Chemical Physics 23, no. 33:17766-17773. PNNL-SA-156160. doi:10.1039/D0CP06369JLee M., J. Tao, K. Koh, and K. Han. 2021. The role of defects and solid/liquid interfacial interactions on controlling anisotropic growth of novel two-dimensional materials Richland, WA: Pacific Northwest National Laboratory. PNNL-31928Li D., and Z. Lu. 2021. In situ study of Crystal Surface Interactions Guided by Biomolecules or Ligands Richland, WA: Pacific Northwest National Laboratory. PNNL-31953Li H., D. Guo, N.Z. Ulumuddin, N.R. Jaegers, J. Sun, B. Peng, and J. McEwen, et al. 2021. Elucidating the Cooperative Roles of Water and Lewis Acid-Base Pairs in Cascade C-C Coupling and Self-Deoxygenation Reactions. JACS Au 1, no. 9:1471–1487. PNNL-SA-164561. doi:10.1021/jacsau.1c00218Li S., M.J. Olszta, L. Li, B. Gwalani, A. Soulami, C.A. Powell, and S. Mathaudhu, et al. 2021. In-situ TEM Observation of Shear Induced Microstructure Evolution in Cu-Nb Alloy. Scripta Materialia 205, no. 2021:114214. PNNL-SA-165104. doi:10.1016/j.scriptamat.2021.114214Li W., M.G. Taylor, D. Bayerl, S. Mozaffari, M. Dixit, S. Ivanov, and S. Seifert, et al. 2021. Solvent Manipulation of the Pre-reduction Metal-Ligand Complex and Particle-Ligand Binding for Controlled Synthesis of Pd Nanoparticles. Nanoscale 13, no. 1:206-217. PNNL-SA-158241. doi:10.1039/D0NR06078JLi X., P. Gao, Y. Lai, J.D. Bazak, A.M. Hollas, H. Lin, and V. Murugesan, et al. 2021. Symmetry-Breaking Design of an Organic Iron Complex Catholyte for a Long Cyclability Aqueous Organic Redox Flow Battery. Nature Energy 6, no. 9:873–881. PNNL-SA-157300. doi:10.1038/s41560-021-00879-6Li Z., B. Cai, W. Yang, and C. Chen. 2021. Hierarchical Nanomaterials Assembled from Peptoids and Other Sequence-defined Synthetic Polymers. Chemical Reviews 121, no. 22:14031 - 14087. PNNL-SA-159042. doi:10.1021/acs.chemrev.1c00024Li Z., J. Rigor, N. Large, P.Z. El-Khoury, and D. Kurouski. 2021. Underlying Mechanisms of Hot Carrier-Driven Reactivity on Bimetallic Nanostructures. Journal of Physical Chemistry C 125, no. 4:2492–2501. PNNL-SA-159335. doi:10.1021/acs.jpcc.1c00155Li Z., P.Z. El-Khoury, and D. Kurouski. 2021. Tip-Enhanced Raman Imaging of Photocatalytic Reactions on Thermally-Reshaped Gold and Gold-Palladium Microplates. Chemical Communications 57, no. 7:891-894. PNNL-SA-153878. doi:10.1039/D0CC07060BLi Z., Q. Wang, X. Bai, M. Wang, Z. Yang, Y. Du, and G.E. Sterbinsky, et al. 2021. Doping-modulated Strain Control of Bifunctional Electrocatalysis for Rechargeable Zinc-air Batteries. Energy & Environmental Science 14, no. 9:5035-5043. PNNL-SA-161802. doi:10.1039/d1ee01271aLian P., Z. Mou, C.J. Cooper, R.C. Johnston, S.C. Brooks, B. Gu, and N. Govind, et al. 2021. Mechanistic Investigation of Dimethylmercury Formation Mediated by a Sulfide Mineral Surface. Journal of Physical Chemistry A 125, no. 24:5397–5405. PNNL-SA-146897. doi:10.1021/acs.jpca.1c04014Liekhus-Schmaltz C.E., P.J. Ho, R.B. Weakly, A. Aquila, R.W. Schoenlein, M. Khalil, and N. Govind. 2021. Ultrafast X-ray Pump X-ray Probe Transient Absorption Spectroscopy: A Computational Study and Proposed Experiment Probing Core-Valence Electronic Correlations in Solvated Complexes. Journal of Chemical Physics 154, no. 21:214107. PNNL-SA-160027. doi:10.1063/5.0047381Ligare M.R., K.A. Morrison, M. Hewitt, J. Reveles Ramirez, N. Govind, H. Hernandez, and E.S. Baker, et al. 2021. Ion Mobility Spectrometry Characterization of the Intermediate Hydrogen-Containing Gold Cluster Au7(PPh3)7H52+. The Journal of Physical Chemistry Letters 12, no. 10:2502-2508. PNNL-SA-158635. doi:10.1021/acs.jpclett.0c03664Lim H., W. Kwak, S. Chae, S. Wi, L. Li, J. Hu, and J. Tao, et al. 2021. Stable Solid Electrolyte Interphase Layer Formed by Electrochemical Pretreatment of Gel Polymer Coating on Li Metal Anode for Lithium–Oxygen Batteries. ACS Energy Letters 6, no. 9:3321–3331. PNNL-SA-162928. doi:10.1021/acsenergylett.1c01144Lin F., T. Andana, Y. Wu, J. Szanyi, Y. Wang, and F. Gao. 2021. Catalytic Site Requirements for N2O Decomposition on Cu-, Co-, and Fe-SSZ-13 Zeolites. Journal of Catalysis 401. PNNL-SA-159162. doi:10.1016/j.jcat.2021.07.012Lin F., V. Dagle, A.D. Winkelman, M.H. Engelhard, L. Kovarik, Y. Wang, and Y. Wang, et al. 2021. Understanding the Deactivation of Ag-ZrO2/SiO2 Catalysts for the Single-Step Conversion of Ethanol to Butenes. ChemCatChem 13, no. 3:999-1008. PNNL-SA-158105. doi:10.1002/cctc.202001488Liu T., M.J. Olszta, B. Gwalani, C. Park, S. Mathaudhu, and A. Devaraj. 2021. Phase Transformations, Microstructural Refinement and Defect Evolution Mechanisms in Al-Si Alloys under Non-Hydrostatic Diamond Anvil Cell Compression. Materialia 15. PNNL-SA-158218. doi:10.1016/j.mtla.2021.101049Loe C.M., C.E. Liekhus-Schmaltz, N. Govind, and M. Khalil. 2021. Spectral Signatures of Ultrafast Excited-State Intramolecular Proton Transfer from Computational Multi-Edge Transient X-ray Absorption Spectroscopy. The Journal of Physical Chemistry Letters 12, no. 40:9840–9847. PNNL-SA-164927. doi:10.1021/acs.jpclett.1c02483Loring J.S., O. Qafoku, C.J. Thompson, A.S. Mcneill, M. Vasiliu, D.A. Dixon, and Q. Miller, et al. 2021. Synergistic Coupling of CO2 and H2O during Expansion of Clays in Supercritical CO2-CH4 Fluid Mixtures. Environmental Science & Technology 55, no. 16:11192-11203. PNNL-SA-143713. doi:10.1021/acs.est.1c00275Lu J., D.C. Cantu, C. Xu, M. Nguyen, H. Hu, V. Glezakou, and R.J. Rousseau, et al. 2021. Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments. Journal of Chemical Theory and Computation 17, no. 6:3360-3371. PNNL-SA-158051. doi:10.1021/acs.jctc.1c00026Lu X., J. Reiser, B. Parruzot, L. Deng, I. Gussav, J. Neuefeind, and T.R. Graham, et al. 2021. Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure. Journal of the American Ceramic Society 104, no. 1:183–207. PNNL-SA-152946. doi:10.1111/jace.17447Lu Z., M.P. Prange, and P.V. Sushko. 2021. Tuning Electronic Properties of 2D Materials Using Metal Adsorbates: Cu at WTe2 Edges. The Journal of Physical Chemistry Letters 12, no. 28:6596-6603. PNNL-SA-156577. doi:10.1021/acs.jpclett.1c01617Lu Z., N.P. Smith, M.P. Prange, R.A. Bunker, J.L. Orrell, and A.M. Chaka. 2021. Effect of interfacial structures on phonon transport across atomically precise Si/Al heterojunctions. Physical Review Materials 5, no. 8:086002. PNNL-SA-163751. doi:10.1103/PhysRevMaterials.5.086002Ma J., B. Cai, S. Zhang, T. Jian, J.J. De Yoreo, C. Chen, and F. Baneyx. 2021. Nanoparticle-Mediated Assembly of Peptoid Nanosheets Functionalized with Solid-Binding Proteins: Designing Heterostructures for Hierarchy. Nano Letters 21, no. 4:1636-1642. PNNL-SA-159754. doi:10.1021/acs.nanolett.0c04285Ma Y., X. Wu, J. Ding, L. Liu, B. Jin, E.D. Walter, and R. Ran, et al. 2021. Quasi-operando quantification of Cu(II) ions in Cu-SSZ-13 catalyst by an NH3 temperature-programmed reduction method. Chemical Communications 57, no. 15:1891-1894. PNNL-SA-157387. doi:10.1039/d0cc07346fMa Z., S. Wang, M. Kim, K. Liu, C. Chen, and W. Pan. 2021. Transfer learning of memory kernels for transferable coarse-graining of polymer dynamics. Soft Matter 17, no. 24:5864-5877. PNNL-SA-161700. doi:10.1039/D1SM00364JMaluf N., A.H. Braga, M. Gothe, L. Borges, G. Alves, R.V. Goncalves, and J. Szanyi, et al. 2021. Zeolitic-imidazolate framework derived intermetallic nickel zinc carbide material as a selective catalyst for CO2 to CO reduction at high pressure. European Journal of Inorganic Chemistry 2021, no. 44:4521-4529. PNNL-SA-163626. doi:10.1002/ejic.202100530Masiello A., S. Ray, J.W. Vant, C.S. Brauer, and T.A. Blake. 2021. The high-resolution infrared analysis of the v3 and v6 bands of CD3Br. Journal of Molecular Spectroscopy 376. PNNL-SA-156403. doi:10.1016/j.jms.2020.111405Matthews B.E., M. Sassi, C.M. Barr, C. Ophus, T.C. Kaspar, W. Jiang, and K. Hattar, et al. 2021. Percolation of Ion-Irradiation-Induced Disorder in Complex Oxide Interfaces. Nano Letters 21, no. 12:5353-5359. PNNL-SA-161595. doi:10.1021/acs.nanolett.1c01651McRobie C., R. Schoell, T.C. Kaspar, D.K. Schreiber, and D. Kaoumi. 2021. In Situ Grain Growth of Nanograined Magnetite under Ion Irradiation at Room Temperature and 500C. Microscopy and Microanalysis 27, no. S1:2640-2643. PNNL-SA-168062. doi:10.1017/S1431927621009351Mergelsberg S.T., M.P. Prange, D. Song, E.J. Bylaska, S.A. Saslow, J.G. Catalano, and E.S. Ilton. 2021. Resolving Configurational Disorder for Impurities in a Low Entropy Phase. The Journal of Physical Chemistry Letters 12, no. 24:5689-5694. PNNL-SA-161096. doi:10.1021/acs.jpclett.1c01218Mergelsberg S.T., S.L. Riechers, T.R. Graham, M.P. Prange, and S.N. Kerisit. 2021. Effect of Cd on the Nucleation and Transformation of Amorphous Calcium Carbonate. Crystal Growth & Design 21, no. 6:3384-3393. PNNL-SA-159457. doi:10.1021/acs.cgd.1c00169Modachur Sivakumar B., V. Prabhakaran, K. Duanmu, E.C. Thomsen, B. Berland, N. Gomez, and D.M. Reed, et al. 2021. Long-Term Structural and Chemical Stability of Carbon Electrodes in Vanadium Redox Flow Battery. ACS Applied Energy Materials 4, no. 6:6074-6081. PNNL-SA-160926. doi:10.1021/acsaem.1c00912Monahan M.C., B. Cai, T. Jian, S. Zhang, G. Zhu, C. Chen, and J.J. De Yoreo, et al. 2021. Peptoid-Directed Assembly of CdSe Nanoparticles. Nanoscale 13, no. 2:1273-1282. PNNL-SA-158881. doi:10.1039/D0NR07509DMulder D.W., J. Peters, and S. Raugei. 2021. Catalytic bias in oxidation-reduction catalysis. Chemical Communications 57, no. 6:713-720. PNNL-SA-157595. doi:10.1039/D0CC07062AMuller D.J., A.C. Dumitru, C.L. Giudice, H.E. Gaub, P. Hinterdorfer, G. Hummer, and J.J. De Yoreo, et al. 2021. Atomic Force Microscopy-Based Force Spectroscopy and Multiparametric Imaging of Biomolecular and Cellular Systems. Chemical Reviews 121, no. 19:11701–11725. PNNL-SA-179973. doi:10.1021/acs.chemrev.0c00617Murphy I.A., P.S. Rice, M. Monahan, L. Porter-Zasada, E.M. Miller, S. Raugei, and B.M. Cossairt. 2021. Covalent Functionalization of Nickel Phosphide Nanocrystals with Aryl-Diazonium Salts. Chemistry of Materials 33, no. 24:9652-9665. PNNL-SA-164359. doi:10.1021/acs.chemmater.1c03255Murugesan V., Z. Nie, X. Zhang, P. Gao, Z. Zhu, Q. Huang, and L. Yan, et al. 2021. Accelerated design of vanadium redox flow battery electrolytes through tunable solvation chemistry. Cell Reports Physical Science 2, no. 2:Article No. 100323. PNNL-SA-161062. doi:10.1016/j.xcrp.2021.100323Muskeri S., B. Gwalani, S. Jha, A. Yu, P. Jannotti, R. Haridas, and B. Schuster, et al. 2021. Excellent Ballistic Impact Resistance of Al0.3CoCrFeNi Multi-Principal Element Alloy with Unique Bimodal Microstructure. Scientific Reports 11. PNNL-SA-168037. doi:10.1038/s41598-021-02209-yMyers T.L., B.M. De Vetter, D.L. Saunders, C.E. Lonergan, M.O. Yokosuk, B.E. Bernacki, and A. Bautista, et al. 2021. Measuring accurate optical constants of uranium minerals for use in optical modeling of infrared spectra. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXII, April 12-16, 2021, Virtual, Online. Proceedings of the SPIE., 11749, Paper No. 117490T. Bellingham, Washington:SPIE. PNNL-SA-160759. doi:10.1117/12.2588321Myers T.L., D.L. Saunders, J.E. Szecsody, R.G. Tonkyn, K. Mo, B.F. Cappello, and C.A. Banach, et al. 2021. Hydrolysis of methylphosphonic anhydride solid to methylphosphonic acid probed by Raman and infrared reflectance spectroscopies. Analytical Methods 13, no. 35:3855-4010. PNNL-SA-160396. doi:10.1039/d1ay00610jNakao T., K. Ogasawara, M. Kitano, S. Matsuishi, P.V. Sushko, and H. Hosono. 2021. Ship-in-a-Bottle Synthesis of High Concentration of N2 Molecules in a Cage-Structured Electride. The Journal of Physical Chemistry Letters 12, no. 4:1295–1299. PNNL-SA-159367. doi:10.1021/acs.jpclett.0c03800Nakouzi E., A.G. Stack, S.N. Kerisit, B.A. Legg, C.J. Mundy, G.K. Schenter, and J. Chun, et al. 2021. Moving beyond the Solvent-Tip Approximation to Determine Site-Specific Variations of Interfacial Water Structure through 3D Force Microscopy. Journal of Physical Chemistry C 125, no. 2:1282-1291. PNNL-SA-152623. doi:10.1021/acs.jpcc.0c07901Nambukara Wellala N.P., A.M. Hollas, K. Duanmu, V. Murugesan, X. Zhang, R. Feng, and Y. Shao, et al. 2021. Decomposition pathways and mitigation strategies for highly-stable hydroxyphenazine flow battery anolytes. Journal of Materials Chemistry A 9, no. 38:21918-21928. PNNL-SA-161713. doi:10.1039/D1TA03655FNascimento da Silva D.R., E. Biasin, B.I. Poulter, M. Khalil, D. Sokaras, and N. Govind. 2021. Resonant inelastic x-ray scattering calculations of transition metal complexes within a simplified time-dependent density functional theory framework. Journal of Chemical Theory and Computation 17, no. 5:3031-3038. PNNL-SA-158730. doi:10.1021/acs.jctc.1c00144Nguyen M., J. Zhang, D. Cantu Cantu, R.J. Rousseau, and V. Glezakou. 2021. Tailored computational approaches to interrogate heavy element chemistry and structure in condensed phase. In Rare Earth Elements and Actinides: Progress in Computational Science Applications. ACS Symposium Series, edited by D.A. Penchoff, T.L. Windus and C.C. Peterson. 219-245. Washington Dc:American Chemical Society. PNNL-SA-169323. Nguyen M., J. Zhang, V. Prabhakaran, S. Tan, E.T. Baxter, V. Shutthanandan, and G.E. Johnson, et al. 2021. Graphene Oxide as Pb(II) Separations Medium : Has part of the story been overlooked?. JACS Au 1, no. 6:766-776. PNNL-SA-160655. doi:10.1021/jacsau.0c00075Nguyen M., K. Grubel, D. Zhang, P.K. Koech, D. Malhotra, S.I. Allec, and R.J. Rousseau, et al. 2021. Amphiphilic Water-Lean Carbon Capture Solvent Wetting Behavior through Decomposition by Stainless-Steel Interfaces. ChemSusChem 14, no. 23:5283-5292. PNNL-SA-163590. doi:10.1002/cssc.202101350Nguyen M., R.J. Rousseau, P.D. Paviet, and V. Glezakou. 2021. Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study. ACS Applied Materials & Interfaces 13, no. 45:53398 - 53408. PNNL-SA-163267. doi:10.1021/acsami.1c11358Nguyen M., V. Glezakou, J.M. Lonergan, B.K. McNamara, P.D. Paviet, and R.J. Rousseau. 2021. Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures. Journal of Molecular Liquids 326. PNNL-SA-157425. doi:10.1016/j.molliq.2020.115262Nicholls D., J. Wells, A. Stevens, Y. Zheng, J. Castagna, and N.D. Browning. 2021. Sub-Sampled Imaging for STEM: Maximising Image Speed, Resolution and Precision Through Reconstruction Parameter Refinement. Ultramicroscopy 233, no. March 2022:113451. PNNL-SA-179236. doi:10.1016/j.ultramic.2021.113451Ohodnicki P., E.J. Kautz, A. Devaraj, Y. Yu, N. Aronhime, Y. Krimer, and M. McHenry, et al. 2021. Nanostructure and Compositional Segregation of Soft Magnetic FeNi-Based Nanocomposites with Multiple Nanocrystalline Phases. Journal of Materials Research 36, no. 1:105-113. PNNL-SA-155230. doi:10.1557/s43578-020-00066-5Oleksak R.P., R. Addou, B. Gwalani, J. Baltrus, T. Liu, J. Diulus, and A. Devaraj, et al. 2021. Molecular-scale investigation of the oxidation behavior of chromia-forming alloys in hightemperature CO2. npj Materials Degradation 5, no. 1:46. PNNL-SA-165464. doi:10.1038/s41529-021-00194-1Ozdogru B., H. Dykes, D. Gregory, D. Saurel, V. Murugesan, M. Casas, and O. Ozgur Capraz. 2021. Elucidating Cycling Rate-Dependent Electrochemical Strains in Sodium Iron Phosphate Cathodes for Na-ion Batteries. Journal of Power Sources 507. PNNL-SA-165285. doi:10.1016/j.jpowsour.2021.230297Ozdogru B., Y. Cha, B. Gwalani, V. Murugesan, M. Song, and O. Ozgur Capraz. 2021. In Situ Probing Potassium-ion Intercalation-induced Amorphization in Crystalline Iron Phosphate Cathode Materials. Nano Letters 21, no. 18:7579–7586. PNNL-SA-165478. doi:10.1021/acs.nanolett.1c02095Peng B., A.R. Panyala, K. Kowalski, and S. Krishnamoorthy. 2021. GFCCLib: Scalable and efficient coupled-cluster Green's function library for accurately tackling many-body electronic structure problems. Computer Physics Communications 265. PNNL-SA-157112. doi:10.1016/j.cpc.2021.108000Peng B., N.P. Bauman, S. Gulania, and K. Kowalski. 2021. Coupled cluster Green's function: Past, Present, and Future. In Annual Reports in Computational Chemistry. 23-53. Amsterdam:Elsevier. PNNL-SA-163948. doi:10.1016/bs.arcc.2021.08.002Persaud R., Z. Fang, C.M. Zall, A.M. Appel, and D.A. Dixon. 2021. Computational Study of Triphosphine-Ligated Cu(I) Catalysts for Hydrogenation of CO2 to Formate. Journal of Physical Chemistry A 125, no. 30:6600-6610. PNNL-SA-161706. doi:10.1021/acs.jpca.1c04050Petrik N.G., Y. Wang, B. Wen, Y. Wu, R. Ma, A.P. Dahal, and F. Gao, et al. 2021. Conversion of Formic Acid on Single- and Nano-Crystalline Anatase TiO2(101). Journal of Physical Chemistry C 125, no. 14:7686-7700. PNNL-SA-159116. doi:10.1021/acs.jpcc.1c00571Plymale A.E., J.R. Wells, C.I. Pearce, C.J. Brislawn, E.B. Graham, T. Cheeke, and J.L. Allen, et al. 2021. Niche partitioning of microbial communities at an ancient vitrified hillfort: implications for vitrified radioactive waste disposal. Geomicrobiology Journal 38, no. 1:36-56. PNNL-SA-150253. doi:10.1080/01490451.2020.1807658Prange M.P., S.T. Mergelsberg, and S.N. Kerisit. 2021. Ab Initio Molecular Dynamics Simulations of Amorphous Calcium Carbonate: Interpretation of Pair Distribution Function and X-Ray Absorption Spectroscopy Data. Crystal Growth & Design 21, no. 4:2212–2221. PNNL-SA-158427. doi:10.1021/acs.cgd.0c01655Prelesnik J., R.G. Alberstein, S. Zhang, H. Pyles, D. Baker, J. Pfaendtner, and J.J. De Yoreo, et al. 2021. Ion-Dependent Protein-Surface Interactions from Intrinsic Solvent Response. Proceedings of the National Academy of Sciences (PNAS) 118, no. 26:e2025121118. PNNL-SA-158527. doi:10.1073/pnas.2025121118Qafoku O., B.T. O'Callahan, Q. Zhao, M.E. Bowden, R.K. Kukkadapu, J.S. Loring, and A. Andersen. 2021. Characterizing the Localization of Organic C on Mineral Surfaces: A Correlative Microscopy/spectroscopy Approach. Microscopy and Microanalysis 27, no. S1:306-307. PNNL-SA-165849. doi:10.1017/S1431927621001665Qin C., L. Wang, P. Yan, Y. Du, and M. Sui. 2021. LiCoO2 Epitaxial Film Enabling Precise Analysis of Interfacial Degradations. Chinese Physical Letters 38, no. 6:068202. PNNL-SA-159685. doi:10.1088/0256-307X/38/6/068202Ren P., Z. Lu, M. Song, J. Lee, J. Zheng, P.V. Sushko, and D. Li. 2021. Atomic Gradient Structures: Atomic Gradient Structure Alters Electronic Structure in 3D across the Bulk and Enhances Photoactivity. Advanced Energy Materials 11, no. 13:Art. No. 2170052. PNNL-SA-158772. doi:10.1002/aenm.202170052Ren P., Z. Lu, M. Song, L. Liu, B. Wang, N. Wei, and M.E. Bowden, et al. 2021. Formation of pyrophosphates across grain boundaries induces the formation of mismatched but oriented interfaces in silver phosphate polypods. Applied Surface Science 563. PNNL-SA-155375. doi:10.1016/j.apsusc.2021.149980Rodriguez Perez I.A., H. Chang, M.R. Fayette, B. Modachur Sivakumar, D. Choi, X. Li, and D.M. Reed. 2021. Mechanistic Investigation of Redox Processes in Zn-MnO2 battery in Mild Aqueous Electrolytes. Journal of Materials Chemistry A 9, no. 36:20766-20775. PNNL-SA-163119. doi:10.1039/D1TA05022BRose M., B. Smid, M. Vorokhta, I. Slipukhina, M. Andrae, H. Bluhm, and T. Duchon, et al. 2021. Identifying ionic and electronic charge transfer at oxide heterointerfaces. Advanced Materials 33, no. 4:2004132. PNNL-SA-152968. doi:10.1002/adma.202004132Rosso K.M., and P. Zarzycki. 2021. The Steady March Toward Biomimetic Nanoelectronics. ACS Nano 15, no. 5:7844-7847. PNNL-SA-162395. doi:10.1021/acsnano.1c01923Saha D., M. Kim, A.J. Robinson, R. Babarao, and P.K. Thallapally. 2021. Elucidating the Mechanisms of Paraffin-Olefin Separations using Nanoporous Adsorbents: An Overview. iScience 24, no. 9:Article number 103042. PNNL-SA-166062. doi:10.1016/j.isci.2021.103042Sanyal U., K. Koh, L. Meyer, A.J. Karkamkar, and O.Y. Gutierrez-Tinoco. 2021. Simultaneous electrocatalytic hydrogenation of aldehydes and phenol over carbon-supported metals. Journal of Applied Electrochemistry 51, no. 1:27-36. PNNL-SA-155530. doi:10.1007/s10800-020-01464-7Sanyal U., S.F. Yuk, K. Koh, M. Lee, K. Stoerzinger, D. Zhang, and L. Meyer, et al. 2021. Hydrogen bonding enhances the electrochemical hydrogenation of benzaldehyde in the aqueous phase. Angewandte Chemie International Edition 60, no. 1:290-296. PNNL-SA-155228. doi:10.1002/anie.202008178Sassi M., A.M. Chaka, and K.M. Rosso. 2021. Ab Initio Thermodynamics Reveals the Nanocomposite Structure of Ferrihydrite. Communications Chemistry 4, no. 1:134. PNNL-SA-164602. doi:10.1038/s42004-021-00562-7Sassi M., and D.J. Senor. 2021. Tritium Diffusion in Fe-Al Aluminide Coating Bulk Phases Richland, WA: Pacific Northwest National Laboratory. PNNL-32040Saunders D.L., K. Mo, R.G. Tonkyn, C.A. Banach, C.G. Fraga, J.E. Szecsody, and B.F. Cappello, et al. 2021. Challenges to detection: Humidity as a spur to chemical agent change. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXII, April 12-16, 2021, Virtual, Online. Proceedings of the SPIE, edited by J.A. Guicheteau and C.R. Howle, 11749, Paper No. 117490P. Bellingham, Washington:SPIE. PNNL-SA-167078. doi:10.1117/12.2588322Schofield R.M., J. Bailey, J. Coon, A. Devaraj, R. Garret, m. Goggans, and M. Hebner, et al. 2021. The homogenous alternative to biomineralization: Zn- and Mn-rich materials enable sharp organismal “tools” that reduce force requirements. Scientific Reports 11. PNNL-SA-163566. doi:10.1038/s41598-021-91795-ySegatta F., A. Nenov, D.R. Nascimento da Silva, N. Govind, S. Mukamel, and M. Garavelli. 2021. iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software. Journal of Computational Chemistry 42, no. 9:644-659. PNNL-SA-156757. doi:10.1002/jcc.26485Segatta F., M. Russo, D.R. Nascimento, D. Presti, F. Rigodanza, A. Nenov, and A. Bonvicini, et al. 2021. In silico ultrafast nonlinear spectroscopy meets experiments: the case of perylene bisimide dye. Journal of Chemical Theory and Computation 17, no. 11:7134-7145. PNNL-SA-163061. doi:10.1021/acs.jctc.1c00570Sharma H., V.A. Adetola, L.D. Marinovici, and H.T. Schaef. 2021. DATA DRIVEN APPROACH TO ANALYZING THE IMPACT OF POWER PLANT CYCLING ON AIR PREHEATER DEGRADATION AND REMAINING USEFUL LIFE. In ASME Turbo Expo 2021: Turbomachinery Technical Conference and Exposition, June 7-11, 2021, Virtual, Online, Volume 9B, Paper No: GT2021-59914, V09BT26A013. New York, New York:ASME. PNNL-SA-158306. doi:10.1115/GT2021-59914Shen J., L. Estevez, D. Barpaga, J. Zheng, V. Shutthanandan, B.P. McGrail, and R.K. Motkuri. 2021. Structure-Property Correlation of Hierarchically Porous Carbons for Fluorocarbon Adsorption. ACS Applied Materials & Interfaces 13, no. 45:54266 - 54273. PNNL-SA-165898. doi:10.1021/acsami.1c16315Shiery R.C., J.L. Fulton, M. Balasubramanian, M. Nguyen, J. Lu, J. Li, and R.J. Rousseau, et al. 2021. Coordination sphere of lanthanide aqua ions resolved with ab initio molecular dynamics and X-ray absorption spectroscopy. Inorganic Chemistry 60, no. 5:3117-3130. PNNL-SA-155623. doi:10.1021/acs.inorgchem.0c03438Shutthanandan V., A.I. Martinez, T. Varga, A. Devaraj, S. Roy, E.V. Stephens, and O.A. Marina, et al. 2021. Evolution of Metastable Phases During Mg Metal Corrosion: An In Situ Cryogenic X-ray Photoelectron Spectroscopy Study. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 39, no. 6:Article No. 063213. PNNL-SA-164275. doi:10.1116/6.0001305Simmons K.L., W. Kuang, S.D. Burton, B.W. Arey, Y. Shin, N.C. Menon, and B. Smith. 2021. H-Mat Hydrogen Compatibility of Polymers and Elastomers. International Journal of Hydrogen Energy 46, no. 23:12300-12310. PNNL-SA-153003. doi:10.1016/j.ijhydene.2020.06.218Simonnin P., D.K. Schreiber, and K.M. Rosso. 2021. Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics. Materials Today Communications 26. PNNL-SA-155682. doi:10.1016/j.mtcomm.2020.101982Song H., V.M. Freixas, S. Fernandez-Alberti, A.J. White, Y. Zhang, S. Mukamel, and N. Govind, et al. 2021. An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem. Journal of Chemical Theory and Computation 17, no. 6:3629–3643. PNNL-SA-159312. doi:10.1021/acs.jctc.1c00131Song Y., M. Wang, S. Akkineni, W. Yang, J.J. Hettige, H. Jin, and Z. Liao, et al. 2021. Highly bright and photostable two-dimensional nanomaterials assembled from sequence-defined peptoids. ACS Materials Letters 3, no. 4:420-427. PNNL-SA-160450. doi:10.1021/acsmaterialslett.1c00110Spurgeon S.R., C. Ophus, L. Jones, A.K. Petford-Long, S.V. Kalinin, M.J. Olszta, and R. Dunin-Borkowski, et al. 2021. Towards Data-Driven Next-Generation Transmission Electron Microscopy. Nature Materials 20. PNNL-SA-152427. doi:10.1038/s41563-020-00833-zSu C., S. Chen, J. Chung, G. Li, B. Brandmair, T. Huthwelker, and J.L. Fulton, et al. 2021. Materials engineering of violin soundboards by Stradivari and Guarneri. Angewandte Chemie International Edition 60, no. 35:19144-19154. PNNL-SA-163788. doi:10.1002/anie.202105252Surbella R.G., D.D. Reilly, M.A. Sinnwell, B.K. Mcnamara, L.E. Sweet, J.M. Schwantes, and P.K. Thallapally. 2021. Multifunctional two-dimensional metal-organic frameworks for radionuclide sequestration and detection. ACS Applied Materials & Interfaces 13, no. 38:45696–45707. PNNL-SA-161938. doi:10.1021/acsami.1c11018Tetef S., N. Govind, and G.T. Seidler. 2021. Unsupervised Machine Learning for Unbiased Chemical Classification in X-ray Absorption Spectroscopy and X-ray Emission Spectroscopy. Physical Chemistry Chemical Physics 23, no. 41:23586-23601. PNNL-SA-163242. doi:10.1039/D1CP02903GThallapally P.K., J. Liu, H. Li, J. Lu, J.W. Grate, B.P. McGrail, and Z. Deng, et al. 2021. Surface Acoustic Wave Sensors for Refrigerant Leak Detection - CRADA 402 (Final Report) Richland, WA: Pacific Northwest National Laboratory. PNNL-32268Townsend L., K. Morris, R. Harrison, B. Schacherl, T. Vitova, L. Kovarik, and C.I. Pearce, et al. 2021. Sulfidation of magnetite with incorporated uranium. Chemosphere 276. PNNL-SA-160714. doi:10.1016/j.chemosphere.2021.130117Tran B.L., S. Johnson, K.P. Brooks, and S. Autrey. 2021. Ethanol as a Liquid Organic Hydrogen Carrier for Seasonal Microgrid Application: Catalysis, Theory, and Engineering Feasibility. ACS Sustainable Chemistry & Engineering 9, no. 20:7130-7138. PNNL-SA-160818. doi:10.1021/acssuschemeng.1c01513Tran B.L., T. Allen, M.E. Bowden, S. Autrey, and C.M. Jensen. 2021. Effects of Glymes on the Distribution of Mg(B10H10) and Mg(B12H12) from the Thermolysis of Mg(BH4)2. Inorganics 9, no. 6:article 41. PNNL-SA-161527. doi:10.3390/inorganics9060041Tzeli D., S. Raugei, and S.S. Xantheas. 2021. Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3. Journal of Chemical Theory and Computation 17, no. 10:6080-6091. PNNL-SA-162483. doi:10.1021/acs.jctc.1c00485Vila F.D., J.J. Kas, J.J. Rehr, K. Kowalski, and B. Peng. 2021. Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-ray Spectra. Frontiers in Chemistry 9. PNNL-SA-163615. doi:10.3389/fchem.2021.734945Waldrop J., T.L. Windus, and N. Govind. 2021. Projector-Based Quantum Embedding for Molecular Systems: An Investigation of Three Partitioning Approaches. Journal of Physical Chemistry A 125, no. 29:6384-6393. PNNL-SA-161824. doi:10.1021/acs.jpca.1c03821Walter E.D., C. Capan, A.J. Casella, J.C. Carter, B.K. McNamara, C.Z. Soderquist, and S.I. Sinkov, et al. 2021. Measurement of Local Magnetic Fields in Actinide Tetrafluorides. Journal of Chemical Physics 154, no. 21:111092. PNNL-SA-161163. doi:10.1063/5.0052323Walz K., C.H. Chang, M.P. Hanrahan, J. Yang, D. Tofan, W. Holden, and N. Govind, et al. 2021. Surface Functionalization of Black Phosphorus with Nitrenes: Identification of P=N Bonds Using Isotopic Labeling. Angewandte Chemie International Edition 60, no. 16:9127-9134. PNNL-SA-156794. doi:10.1002/anie.202016033Wang A., Y. Chen, E.D. Walter, N.M. Washton, T. Varga, Y. Wang, and J. Szanyi, et al. 2021. Remarkable self-degradation of Cu/SAPO-34 selective catalytic reduction catalysts during storage at ambient conditions. Catalysis Today 360. PNNL-SA-148098. doi:10.1016/j.cattod.2020.01.034Wang C., and P.Z. El-Khoury. 2021. Imaging Plasmons with Sub-2 nm Spatial Resolution via Tip-Enhanced Four-Wave Mixing. The Journal of Physical Chemistry Letters 12, no. 14:3535-3539. PNNL-SA-159334. doi:10.1021/acs.jpclett.1c00763Wang C., and P.Z. El-Khoury. 2021. Multimodal Tip-Enhanced Nonlinear Optical Nanoimaging of Plasmonic Silver Nanocubes. The Journal of Physical Chemistry Letters 12, no. 44:10761–10765. PNNL-SA-166319. doi:10.1021/acs.jpclett.1c03196Wang C., B.T. O'Callahan, A.V. Krayev, and P.Z. El-Khoury. 2021. Nanoindentation-Enhanced Tip-Enhanced Raman Spectroscopy. The Journal of Chemical Physics 154, no. 24:241101. PNNL-SA-162396. doi:10.1063/5.0056541Wang C., M. Zamkov, and P.Z. El-Khoury. 2021. Ambient Tip-Enhanced Photoluminescence with 5 nm Spatial Resolution. Journal of Physical Chemistry C 125, no. 22:12251–12255. PNNL-SA-163537. doi:10.1021/acs.jpcc.1c04012Wang G., M.E. Bowden, S.A. Saslow, B.J. Riley, D. Kim, W.C. Eaton, and A.A. Kruger. 2021. Micrometer-sized Magnetite Synthesis using Fe(OH)2(s) as a Precursor for Technetium Sequestration from Liquid Nuclear Waste Streams. Journal of Nuclear Materials 552. PNNL-SA-158404. doi:10.1016/j.jnucmat.2021.152964Wang G., M.J. Olszta, S.A. Saslow, D. Kim, M.E. Bowden, W. Um, and J. Wang, et al. 2021. A Focused Ion Beam-Scanning Transmission Electron Microscopy with Energy-Dispersive X-ray Spectroscopy Study on Technetium Incorporation within Iron Oxides through Fe(OH)2(s) Mineral Transformation. ACS Earth and Space Chemistry 5, no. 3:525-534. PNNL-SA-151082. doi:10.1021/acsearthspacechem.0c00305Wang H., J. Ryu, Y. Shao, V. Murugesan, K.A. Persson, K.R. Zavadil, and K.T. Mueller, et al. 2021. Advancing electrolyte solution chemistry and interfacial electrochemistry of divalent metal batteries. ChemElectroChem 8. PNNL-SA-160255. doi:10.1002/celc.202100484Wang I., R.A. Dagle, T.S. Khan, J.A. Lopez-Ruiz, L. Kovarik, Y. Jiang, and M. Xu, et al. 2021. Catalytic decomposition of methane into hydrogen and high-value carbons: combined experimental and DFT computational study. Catalysis Science & Technology 11, no. 14:4911-4921. PNNL-SA-163856. doi:10.1039/D1CY00287BWang J., C. Shi, M.L. Sushko, J. Lan, K. Sun, J. Zhao, and X. Liu, et al. 2021. Boost of the Bio-memristor Performance for Artificial Electronic Synapses by Surface Reconstruction. ACS Applied Materials & Interfaces 13, no. 33:39641–39651. PNNL-SA-166521. doi:10.1021/acsami.1c07687Wang L., P.P. Adiga, J. Zhao, W.S. Samarakoon, K.A. Stoerzinger, S.R. Spurgeon, and B.E. Matthews, et al. 2021. Understanding the Electronic Structure Evolution of Epitaxial LaNi1-xFexO3 Thin Films for Water Oxidation. Nano Letters 21, no. 19:8324–8331. PNNL-SA-163586. doi:10.1021/acs.nanolett.1c02901Wang L., Y. Du, and S.A. Chambers. 2021. Determining valence band offsets in heterojunctions using a single core-level x-ray photoelectron spectrum. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 39, no. 4:043208. PNNL-SA-161733. doi:10.1116/6.0001103Wang M., Y. Song, S. Zhang, X. Zhang, X. Cai, Y. Lin, and J.J. De Yoreo, et al. 2021. Programmable two-dimensional nanocrystals assembled from POSS-containing peptoids as efficient artificial light-harvesting systems. Science Advances 7, no. 20:eabg1448. PNNL-SA-154183. doi:10.1126/sciadv.abg1448Wang T., S. Shukla, B. Gwalani, S. Sinha, S. Thapliyal, M. Frank, and R.S. Mishra. 2021. Co-introduction of precipitate hardening and TRIP in a TWIP high-entropy alloy using friction stir alloying. Scientific Reports 11, no. 1:Article No.1579. PNNL-SA-159159. doi:10.1038/s41598-021-81350-0Wang T., X. Li, B. Gwalani, and M. Komarasamy. 2021. Solid Phase Gradient Alloying Method via ShAPE Richland, WA: Pacific Northwest National Laboratory. PNNL-32151Wang Y., D. Song, Y. Zhou, C. Cheng, Y. Zhang, C.I. Pearce, and Z. Wang, et al. 2021. Molecular examination of ion-pair competition in alkaline aluminate solutions using in situ liquid SIMS. Analytical Chemistry 93, no. 2:1068-1075. PNNL-SA-156223. doi:10.1021/acs.analchem.0c04070Wang Z., S. Johnson, G. Wu, and G. Menard. 2021. Multiple N–H and C–H Hydrogen Atom Abstractions Through Coordination-Induced Bond Weakening at Fe-Amine Complexes. Inorganic Chemistry 60, no. 11:8242-8251. PNNL-SA-161871. doi:10.1021/acs.inorgchem.1c00923Weindl R., R. Khare, L. Kovarik, A. Jentys, K. Reuter, H. Shi, and J.A. Lercher. 2021. Zeolite-stabilized di- and tetranuclear molybdenum sulfide clusters form stable catalytic hydrogenation sites. Angewandte Chemie International Edition 60, no. 17:9301-9305. PNNL-SA-160063. doi:10.1002/anie.202015769Wiedner E.S., A.Z. Preston, M.L. Helm, and A.M. Appel. 2021. Thermodynamic Trends for Reduction of CO by Molecular Complexes. Organometallics 40, no. 13:2039-2050. PNNL-SA-160715. doi:10.1021/acs.organomet.1c00178Wu H., P. Gao, H. Jia, L. Zou, L. Zhang, X. Cao, and M.H. Engelhard, et al. 2021. A Polymer-in-Salt Electrolyte with Enhanced Oxidative Stability for Lithium Metal Polymer Batteries. ACS Applied Materials & Interfaces 13, no. 27:31583–31593. PNNL-SA-159667. doi:10.1021/acsami.1c04637Wu Y., C. Chen, S. He, X. Zhao, S. Huang, G. Zeng, and Y. You, et al. 2021. In situ preparation of visible-light-driven carbon quantum dots/NaBiO3 hybrid materials for the photoreduction of Cr(VI). Journal of Environmental Sciences 99. PNNL-SA-161493. doi:10.1016/j.jes.2020.06.016Wu Y., F. Gao, H. Wang, L. Kovarik, B.J. Sudduth, and Y. Wang. 2021. Probing acid-base properties of anatase TiO2 nanoparticles with dominant {001} and {101} facets using methanol chemisorption and surface reactions. Journal of Physical Chemistry C 125, no. 7:3988-4000. PNNL-SA-158674. doi:10.1021/acs.jpcc.0c11107Xia X., A. Pant, X. Zhou, E.A. Dobretsova, A.B. Bard, M.B. Lim, and J.D. Roh, et al. 2021. INBOUND APPOINTEE PUBLICAITON Hydrothermal Synthesis and Solid-State Laser Refrigeration of Ytterbium-Doped Potassium-Lutetium-Fluoride (KLF) Microcrystals. Chemistry of Materials 33, no. 12:4417-4424. PNNL-SA-163069. doi:10.1021/acs.chemmater.1c00420Xia X., A. Volpi, J.D. Roh, M.C. De Siena, D.R. Gamelin, M.P. Hehlen, and P. Pauzauskie. 2021. The impact of 2H9/2 ->4I13/2 emission from Er3+ ions on ratiometric optical temperature sensing with Yb3+/Er3+ co-doped upconversion materials. Journal of Luminescence 236. PNNL-SA-160779. doi:10.1016/j.jlumin.2021.118006Xiao B., X. Liu, M. Song, X. Yang, F.O. Omenya, S. Feng, and V.L. Sprenkle, et al. 2021. A General Strategy for Batch Development of High-Performance and Cost-Effective Sodium Layered Cathodes. Nano Energy 89, no. Part A:106371. PNNL-SA-159970. doi:10.1016/j.nanoen.2021.106371Xiao B., Y. Wang, S. Tan, M. Song, X. Li, Y. Zhang, and F. Lin, et al. 2021. Vacancy-Enabled O3 Phase Stabilization for Manganese-rich Layered Sodium Cathodes. Angewandte Chemie International Edition 60, no. 15:8258-8267. PNNL-SA-158592. doi:10.1002/ange.202016334Xie Y., L.W. Campbell, M.P. Prange, F. Gao, and S.N. Kerisit. 2021. Monte Carlo simulation of the passage of y-rays and a-particles in CsI. Nuclear Instruments and Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms 490. PNNL-SA-156652. doi:10.1016/j.nimb.2020.12.018Xiong H., D. Kunwar, D. Jiang, C.E. Garcia-Vargas, H. Li, C. Du, and G. Canning, et al. 2021. Engineering catalyst supports to stabilize PdOx two-dimensional rafts for water-tolerant methane oxidation. Nature Catalysis 4, no. 10:830 - 839. PNNL-SA-168267. doi:10.1038/s41929-021-00680-4Xu M., J.A. Lopez-Ruiz, L. Kovarik, M.E. Bowden, S.D. Davidson, R.S. Weber, and I. Wang, et al. 2021. Structure sensitivity and its effect on methane turnover and carbon co-product selectivity in thermocatalytic decomposition of methane over supported Ni catalysts. Applied Catalysis A: General 611. PNNL-SA-158733. doi:10.1016/j.apcata.2020.117967Yadav D., D. Zhao, J.K. Baldvin, A. Devaraj, M. Demkowicz, and K.Y. Xie. 2021. Persistence of crystal orientations across sub-micron-scale "super-grains in self-organized Cu-W nanocomposites." Scripta Materialia 194. PNNL-SA-158971. doi:10.1016/j.scriptamat.2020.113677Yang W., Q. Yin, and C. Chen. 2021. Designing Sequence-Defined Peptoids for Biomimetic Control over Inorganic Crystallization. Chemistry of Materials 33, no. 9:3047-3065. PNNL-SA-153985. doi:10.1021/acs.chemmater.1c00243Yano K.H., A. Kohnert, A. Banerjee, D.J. Edwards, E. Holby, T.C. Kaspar, and H. Kim, et al. 2021. Radiation-Enhanced Anion Transport in Hematite. Chemistry of Materials 33, no. 7:2307-2318. PNNL-SA-157643. doi:10.1021/acs.chemmater.0c04235Yik E., D.D. Hibbitts, H. Wang, and E. Iglesia. 2021. Hydrogenation and C-S bond activation pathways in thiophene and tetrahydrothiophene reactions on sulfur-passivated surfaces of Ru, Pt, and Re nanoparticles. Applied Catalysis B: Environmental 291. PNNL-SA-158133. doi:10.1016/j.apcatb.2020.119797Yokosuk M.O., T. Tiwald, D.L. Saunders, T.A. Blake, and T.L. Myers. 2021. Combining Spectroscopic Techniques to Determine the Optical Constants of Powdered Lactose. Applied Optics 60, no. 8:2412-2421. PNNL-SA-157562. doi:10.1364/AO.414107Yokosuk M.O., T. Tiwald, D.L. Saunders, T.A. Blake, T.J. Johnson, and T.L. Myers. 2021. Combining Spectroscopic Ellipsometry with Transmission Spectroscopy to Derive Accurate Optical Constants for Organic Materials. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXII, April 12-16, 2021, Virtual, Online. Proceedings of the SPIE, 11749, Paper No. 117490S. Bellingham, Washington:SPIE. PNNL-SA-160811. doi:10.1117/12.2588323Yuan Q., L. Chomicz-Manka, S. Makurat, W. Cao, J. Rak, and X. Wang. 2021. Photoelectron Spectroscopy and Theoretical Investigations of Gaseous Doubly Deprotonated 2’-Deoxynucleoside 5’-Monophosphate Dianions. The Journal of Physical Chemistry Letters 12, no. 39:9463–9469. PNNL-SA-165708. doi:10.1021/acs.jpclett.1c02678Yuan Q., M. Rohdenburg, W. Cao, E. Apra, J. Landmann, M. Finze, and J. Warneke, et al. 2021. Isolated [B2(CN)6]2-: Small Yet Exceptional Stable Nonmetal Dianion. The Journal of Physical Chemistry Letters 12, no. 50:12005–12011. PNNL-SA-168412. doi:10.1021/acs.jpclett.1c03533Yuan Q., W. Cao, M. Valiev, and X. Wang. 2021. Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX-· Sol (ECX- = NCSe-, AsCSe- and AsCS-; Sol = H2O, CH3CN). Journal of Physical Chemistry A 125, no. 18:3928-3935. PNNL-SA-161416. doi:10.1021/acs.jpca.1c03336Zalibera M., F. Ziegs, S. Schiemenz, V. Dubrovin, W. Lubitz, A. Savitsky, and S. Deng, et al. 2021. Metallofullerene photoswitches driven by photoinduced fullerene-to-metal electron transfer. Chemical Science 12, no. 22:7818-7838. PNNL-SA-159013. doi:10.1039/d0sc07045aZang Y., A. Peek, Y. Shin, D.W. Gotthold, and B. Hinds. 2021. Catalytic reduction of graphene oxide membranes and water selective channel formation in water-alcohol separations. Membranes 11, no. 5:317. PNNL-SA-157058. doi:10.3390/membranes11050317Zhang H., X. Zhang, T.R. Graham, C.I. Pearce, H. Hlushko, J.A. Laverne, and L. Liu, et al. 2021. Crystallization and Phase Transformations of Aluminum (Oxy)hydroxide Polymorphs in Caustic Aqueous Solution. Inorganic Chemistry 60, no. 13:9820-9832. PNNL-SA-162038. doi:10.1021/acs.inorgchem.1c01111Zhang J., J.E. Amonette, and M. Flury. 2021. Effect of Biochar and Biochar Particle Size on Plant-Available Water of Sand, Silt Loam, and Clay Soil. Soil & Tillage Research 212. PNNL-SA-151789. doi:10.1016/j.still.2021.104992Zhang S., J. Chen, J. Liu, H. Pyles, D. Baker, C. Chen, and J.J. De Yoreo. 2021. Engineering Biomolecular Self-Assembly at Solid–Liquid Interfaces. Advanced Materials 33, no. 23:Article No. 1905784. PNNL-SA-153256. doi:10.1002/adma.201905784Zhang X. 2021. Preface. In Crystallization via Nonclassical Pathways Volume II: Aggregation, Biomineralization, Imaging & Application, edited by X. Zhang. ix-xi. Washington Dc:American Chemical Society. PNNL-SA-163139. Zhang X., Y. Lu, L. Kovarik, P. Dasari, D. Nagaki, and A.M. Karim. 2021. Structure Sensitivity of n-Butane Hydrogenolysis on Supported Ir Catalysts. Journal of Catalysis 394. PNNL-SA-158239. doi:10.1016/j.jcat.2020.10.028Zhao L., A. Wildman, F. Pavosevic, J.C. Tully, S. Hammes-Schiffer, and X. Li. 2021. Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics. The Journal of Physical Chemistry Letters 12, no. 14:3497-3502. PNNL-SA-161048. doi:10.1021/acs.jpclett.1c00564Zhao X., S. Campbell, P.Z. El-Khoury, Y. Jia, G. Wallace, A. Claing, and C. Bazuin, et al. 2021. Surface-Enhanced Raman Scattering Optophysiology Nanofibers for the Detection of Heavy Metals in Single Breast Cancer Cells. ACS Sensors 6, no. 4:1649–1662. PNNL-SA-161013. doi:10.1021/acssensors.1c00332Zhao Y., X. Ruan, Y. Song, J.N. Smith, N. Vasylieva, B.D. Hammock, and Y. Lin, et al. 2021. Smartphone-based Dual-channel Immunochromatographic Test Strip with Polymer Quantum Dot Labels for Simultaneous Detection of Cypermethrin and 3-phenoxybenzoic acid. Analytical Chemistry 93, no. 40:13658–13666. PNNL-SA-143145. doi:10.1021/acs.analchem.1c03085Zheng J., M. Wahiduzzaman, D. Barpaga, B.A. Trump, O.Y. Gutierrez-Tinoco, P.K. Thallapally, and S. Ma, et al. 2021. Porous Covalent Organic Polymers for efficient Fluorocarbon-based Adsorption Cooling. Angewandte Chemie International Edition 60, no. 33:18037-18043. PNNL-SA-153417. doi:10.1002/anie.202102337Zhu G., M.L. Sushko, J.S. Loring, B.A. Legg, M. Song, J.A. Soltis, and X. Huang, et al. 2021. Self-similar Mesocrystals Form Via Interface-Driven Nucleation and Assembly. Nature 590, no. 7846:416-422. PNNL-SA-157135. doi:10.1038/s41586-021-03300-0Zhu Y., S.F. Yuk, J. Zheng, M. Nguyen, M. Lee, J. Szanyi, and L. Kovarik, et al. 2021. Environment of Metal-O-Fe Bonds Enabling High Activity in CO2 Reduction on Single Metal Atoms and on Supported Nanoparticles. Journal of the American Chemical Society 143, no. 14:5540-5549. PNNL-SA-160804. doi:10.1021/jacs.1c02276Ziatdinov M., S. Zhang, O. Dollar, J. Pfaendtner, C.J. Mundy, X. Li, and H. Pyles, et al. 2021. Quantifying the Dynamics of Protein Self-Organization Using Deep Learning Analysis of Atomic Force Microscopy Data. Nano Letters 21, no. 1:158–165. PNNL-SA-158524. doi:10.1021/acs.nanolett.0c03447Zong M., D. Song, X. Zhang, X. Huang, X. Lu, and K.M. Rosso. 2021. Facet-Dependent Photodegradation of Methylene Blue by Hematite Nanoplates in Visible Light. Environmental Science & Technology 55, no. 1:677-688. PNNL-SA-156265. doi:10.1021/acs.est.0c05592
2020
Aalseth C.E., S. Abdelhakim, F. Acerbi, P. Agnes, R. Ajaj, I. Albuquerque, and T.R. Alexander, et al. 2020. Design and construction of a new detector to measure ultra-low radioactive-isotope contamination of argon. Journal of Instrumentation 15, no. 2:Article No. P02024. PNNL-SA-157079. doi:10.1088/1748-0221/15/02/P02024Ahart C., J. Blumberger, and K.M. Rosso. 2020. Polaronic Structure of Excess Electrons and Holes for a Series of Bulk Iron Oxides. Physical Chemistry Chemical Physics 22, no. 19:10699-10709. PNNL-SA-151330. doi:10.1039/c9cp06482fAkhade S.A., A.D. Winkelman, V. Dagle, L. Kovarik, S.F. Yuk, M. Lee, and J. Zhang, et al. 2020. Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts. Journal of Catalysis 386. PNNL-SA-143386. doi:10.1016/j.jcat.2020.03.030Akhade S.A., N. Singh, O.Y. Gutierrez-Tinoco, J.A. Lopez-Ruiz, H. Wang, J.D. Holladay, and Y. Liu, et al. 2020. Electrocatalytic Hydrogenation of Biomass-Derived Organics: A review. Chemical Reviews 120, no. 20:11370-11419. PNNL-SA-155470. doi:10.1021/acs.chemrev.0c00158Andrews E.M., J.A. Lopez-Ruiz, J.D. Egbert, K. Koh, U. Sanyal, M. Song, and D. Li, et al. 2020. Performance of base and noble metals for electrocatalytic hydrogenation of bio-oil-derived oxygenated compounds. ACS Sustainable Chemistry & Engineering 8, no. 11:4407-4418. PNNL-SA-149793. doi:10.1021/acssuschemeng.9b07041Anovitz L.M., M. Cheshire, R. Hermann, X. Gu, J. Sheets, S.L. Brantley, and D.R. Cole, et al. 2020. Oxidation and Associated Pore Structure Modification During Experimental Alteration of Granite. Geochimica et Cosmochimica Acta 292. PNNL-SA-156276. doi:10.1016/j.gca.2020.08.016Apra E., A. Bhattarai, E.T. Baxter, S. Wang, G.E. Johnson, N. Govind, and P.Z. El-Khoury. 2020. Simplified Ab Initio Molecular Dynamics-Based Raman Spectral Simulations. Applied Spectroscopy 74, no. 11:1350-1357. PNNL-SA-146662. doi:10.1177/0003702820923392Apra E., E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, and M. Valiev, et al. 2020. NWChem: Past, Present, and Future. The Journal of Chemical Physics 152, no. 18:184102. PNNL-SA-151542. doi:10.1063/5.0004997Artz J.H., O. Zadvornyy, D.W. Mulder, S.M. Keable, A.E. Cohen, M.W. Ratzloff, and S. Williams, et al. 2020. Tuning catalytic bias of hydrogen gas producing hydrogenases. Journal of the American Chemical Society 142, no. 3:1227-1235. PNNL-SA-140081. doi:10.1021/jacs.9b08756Asmis K.R., B.B. Beele, C. Jenne, S. Kawa, H. Knorke, M. Nierstenhöfer, and X. Wang, et al. 2020. Synthesis, Electronic Properties and Reactivity of [B12X11(NO2)]2- (X = F - I) Dianions. Chemistry - A European Journal 26, no. 64:14504-14504. PNNL-SA-154957. doi:10.1002/chem.202003537Baer M.D. 2020. De Novo Design of Molecular Recognition for Sequence Defined Polymers Richland, WA: Pacific Northwest National Laboratory. PNNL-30511Bagus P.S., C.J. Nelin, C.R. Brundle, B.V. Crist, N. Lahiri, and K.M. Rosso. 2020. Covalency in Fe2O3 and FeO: Consequences for XPS Satellite Intensity. Journal of Chemical Physics 153, no. 19:194702. PNNL-SA-158041. doi:10.1063/5.0030350Bagus P.S., C.J. Nelin, C.R. Brundle, N. Lahiri, E.S. Ilton, and K.M. Rosso. 2020. Analysis of the Fe 2p XPS for Hematite alpha Fe2O3: Consequences of Covalent Bonding and Orbital Splittings on Multiplet Splittings. Journal of Chemical Physics 152, no. 1:014704. PNNL-SA-151329. doi:10.1063/1.5135595Bagus P.S., C.R. Brundle, and E.S. Ilton. 2020. A Rigorous Non-Empirical Theoretical Analysis of the 2p XPS of NiO: Is it Necessary to Invoke Nonlocal Screening?. Journal of Electroanalytical Chemistry 875. PNNL-SA-149146. doi:10.1016/j.jelechem.2020.114135Banuelos J.L., M. Lee, M. Nguyen, D. Zhang, D. Malhotra, D. Cantu Cantu, and V. Glezakou, et al. 2020. Subtle Changes in Hydrogen Bond Orientation Result in Glassification of Carbon Capture Solvents. Physical Chemistry Chemical Physics 22, no. 34:19009-19021. PNNL-SA-153262. doi:10.1039/D0CP03503CBao J., V. Murugesan, C.J. Kamp, Y. Shao, L. Yan, and W. Wang. 2020. Machine learning coupled multi-scale modeling for redox flow batteries. Advanced Theory and Simulations 3, no. 2:Article No. 1900167. PNNL-SA-148857. doi:10.1002/adts.201900167Barca G.M., C. Bertoni, L. Carrington, D. Datta, N. DeSilva, E.J. Deustua, and D. Fedorov, et al. 2020. Recent Developments in the General Atomic and Molecular Electronic Structure System. Journal of Chemical Physics 152, no. 15:Article No. 154102. PNNL-SA-152270. doi:10.1063/5.0005188Bard A., X. Zhou, X. Xia, G. Zhu, M.B. Lim, S. Kim, and M.C. Johnson, et al. 2020. A Mechanistic Understanding of Nonclassical Crystal Growth in Hydrothermally Synthesized Sodium Yttrium Fluoride Nanowires. Chemistry of Materials 32, no. 7:2753-2763. PNNL-SA-147967. doi:10.1021/acs.chemmater.9b04076Barpaga D., M. Shetty, J. Zheng, H. Wang, B.P. McGrail, and R.K. Motkuri. 2020. Transition-Metal Nitroprussides Examined for Water Harvesting and Sorption Cooling. Inorganic Chemistry 59, no. 21:15620–15625. PNNL-SA-154900. doi:10.1021/acs.inorgchem.0c01740Bauman N.P., B. Peng, and K. Kowalski. 2020. Coupled Cluster Green’s function formulations based on the effective Hamiltonians. Molecular Physics 118, no. 19-20:Art. No. e1725669. PNNL-SA-147917. doi:10.1080/00268976.2020.1725669Bays J.T., A. Andersen, J.D. Egbert, J.C. Linehan, and R.E. Overstreet. 2020. Elucidation of the Reaction Mechanisms of Autooxidative Processes in Complex Condensed-Phase Mixtures Richland, WA: Pacific Northwest National Laboratory. PNNL-30713Bernacki B.E., T.J. Johnson, and T.L. Myers. 2020. Modeling thin layers of analytes on substrates for spectral analysis: Use of solid/liquid n and k values to model reflectance spectra. Optical Engineering 59, no. 9:092005. PNNL-SA-151446. doi:10.1117/1.OE.59.9.092005Bhattarai A., B.T. O'Callahan, C. Wang, S. Wang, and P.Z. El-Khoury. 2020. Spatio-Spectral Characterization of Multipolar Plasmonic Modes of Au Nanorods via Tip-Enhanced Raman Scattering. The Journal of Physical Chemistry Letters 11, no. 8:2870-2874. PNNL-SA-151304. doi:10.1021/acs.jpclett.0c00485Bhattarai A., K.T. Crampton, A.G. Joly, C. Wang, Z. Schultz, and P.Z. El-Khoury. 2020. A Closer Look at Corrugated Au Tips. The Journal of Physical Chemistry Letters 11, no. 5:1915. PNNL-SA-150954. doi:10.1021/acs.jpclett.0c00305Bhattarai A., Z. Cheng, A.G. Joly, I.V. Novikova, J.E. Evans, Z. Schultz, and M.R. Jones, et al. 2020. Tip-Enhanced Raman Nanospectroscopy of Smooth Spherical Gold Nanoparticles. The Journal of Physical Chemistry Letters 11, no. 5:1795-1801. PNNL-SA-150682. doi:10.1021/acs.jpclett.0c00217Bi Y., J. Tao, Y. Wu, L. Li, Y. Xu, E. Hu, and B. Wu, et al. 2020. Reversible planar gliding and microcracking in a single-crystalline Ni-rich cathode. Science 370, no. 6522:1313-1317. PNNL-SA-152319. doi:10.1126/science.abc3167Bilbrey J.A., C.M. Ortiz Marrero, M. Sassi, A.M. Ritzmann, N.J. Henson, and M. Schram. 2020. Tracking the chemical evolution of iodine species using recurrent neural networks. ACS Omega 5, no. 9:4588-4594. PNNL-SA-148824. doi:10.1021/acsomega.9b04104Bischak C.G., L.Q. Flagg, and D.S. Ginger. 2020. Ion Exchange Gels Allow Organic Electrochemical Transistor Operation with Hydrophobic Polymers in Aqueous Solution. Advanced Materials 32, no. 32:Article 2002610. PNNL-SA-155796. doi:10.1002/adma.202002610Bischak C.G., L.Q. Flagg, K. Yan, T. Rehman, D.W. Davies, R.J. Quezada, and J.W. Onorato, et al. 2020. A Reversible Structural Phase Transition by Electrochemically-Driven Ion Injection into a Conjugated Polymer. Journal of the American Chemical Society 142, no. 16:7434-7442. PNNL-SA-155795. doi:10.1021/jacs.9b12769Boglaienko D., J.A. Soltis, R.K. Kukkadapu, Y. Du, L.E. Sweet, V.E. Holfeltz, and G.B. Hall, et al. 2020. Spontaneous Redox Continuum Reveals Sequestered Technetium Clusters and Retarded Mineral Transformation of Iron. Communications Chemistry 3, no. 1:Article No. 87. PNNL-SA-148992. doi:10.1038/s42004-020-0334-xBoiteau R.M., R.K. Kukkadapu, J.B. Cliff, C.R. Smallwood, L. Kovarik, M.G. Wirth, and M.H. Engelhard, et al. 2020. Calcareous organic matter coatings sequester siderophores in alkaline soils. Science of the Total Environment 724. PNNL-SA-147851. doi:10.1016/j.scitotenv.2020.138250Bowden M.E., B. Ginovska, M.O. Jones, A.J. Karkamkar, A.J. Ramirez-Cuesta, L.L. Daemen, and G.K. Schenter, et al. 2020. Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair. Inorganic Chemistry 59, no. 20:15295–15301. PNNL-SA-154933. doi:10.1021/acs.inorgchem.0c02290Braga A.H., N.J. Costa, K. Philippot, R.V. Goncalves, J. Szanyi, and L. Rossi. 2020. Structure and activity of supported bimetallic NiPd nanoparticles: influence of preparation method on CO2 reduction. ChemCatChem 12, no. 11:2967-2976. PNNL-SA-152908. doi:10.1002/cctc.201902329Bramley G.A., M. Nguyen, V. Glezakou, R.J. Rousseau, and C. Skylaris. 2020. Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study. Journal of Chemical Theory and Computation 16, no. 7:4755. PNNL-SA-153798. doi:10.1021/acs.jctc.0c00554Bramley G.A., M. Nguyen, V. Glezakou, R.J. Rousseau, and C. Skylaris. 2020. Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study. Journal of Chemical Theory and Computation 16, no. 4:2703-2715. PNNL-SA-147895. doi:10.1021/acs.jctc.0c00034Brezny A.C., S. Johnson, S. Raugei, and J.M. Mayer. 2020. Selectivity-Determining Steps in O2 Reduction Catalyzed by Iron(tetramesitylporphyrin). Journal of the American Chemical Society 142, no. 9:4108-4113. PNNL-SA-150117. doi:10.1021/jacs.9b13654Browning N.D., and L. Kovarik. 2020. Optimizing Sub-Sampled STEM Imaging for Beam Sensitive Materials and Dynamic Processes Richland, WA: Pacific Northwest National Laboratory. PNNL-30428Bullock R.M., J.G. Chen, L. Gagliardi, P.J. Chirik, O. Farha, C.H. Hendon, and C.W. Jones, et al. 2020. Using nature’s blueprint to expand catalysis with Earth-abundant metals. Science 369, no. 6505:Article No. eabc3183. PNNL-SA-152736. doi:10.1126/science.abc3183Bylaska E.J., D. Song, and K.M. Rosso. 2020. Electron Transfer Calculations Between Edge Sharing Octahedra in Hematite, Goethite, and Annite. Geochimica et Cosmochimica Acta 291. PNNL-SA-149955. doi:10.1016/j.gca.2020.04.036Cantu Cantu D., D. Malhotra, M. Nguyen, P.K. Koech, D. Zhang, V. Glezakou, and R.J. Rousseau, et al. 2020. Molecular-Level Overhaul of y-Aminopropyl Aminosilicone/Triethylene Glycol Post-Combustion CO2-Capture Solvents. ChemSusChem 13, no. 13:3429-3438. PNNL-SA-152126. doi:10.1002/cssc.202000724Carvalho O.Q., S. Padavala Krishna Murthy, P.P. Adiga, J.L. Fulton, O.Y. Gutierrez-Tinoco, and K. Stoerzinger. 2020. Understanding the role of surface heterogeneities in electrosynthesis reactions. iScience 23, no. 12:Article No. 101814. PNNL-SA-156845. doi:10.1016/j.isci.2020.101814Chakraborty D., S. Nandi, R. Maity, R.K. Motkuri, K. Han, S. Collins, and P.H. Humble, et al. 2020. An Ultra-microporous Metal-Organic Framework with Exceptional Xe Capacity. Chemistry - A European Journal 26, no. 55:Article No.12544. PNNL-SA-151859. doi:10.1002/chem.202002331Chambers S.A., and Y. Du. 2020. Experimental determination of electron attenuation lengths in complex materials by means of epitaxial film growth: advantages and challenges. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 38, no. 4:Article No. 043409. PNNL-SA-152970. doi:10.1116/6.0000291Chambers S.A., L. Wang, and D.R. Baer. 2020. Introductory Guide to the Application of XPS to Epitaxial Films and Heterostructures. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 36, no. 6:Article No. 061201. PNNL-SA-154604. doi:10.1116/6.0000465Chambers S.A., P.V. Sushko, and T.C. Droubay. 2020. New Quantum Phenomena by Combining 2D Materials with Complex Oxides Richland, WA: Pacific Northwest National Laboratory. PNNL-30284Chatterjee S., M.S. Fujimoto, Y. Du, G.B. Hall, N. Lahiri, E.D. Walter, and L. Kovarik. 2020. Redox-Based Electrochemical Affinity Sensor for Detection of Aqueous Pertechnetate Anion. ACS Sensors 5, no. 3:674–685. PNNL-SA-143890. doi:10.1021/acssensors.9b01531Chatterjee S., R.K. Motkuri, M.J. Truex, D. Barpaga, V. Shutthanandan, K. Han, and C.W. Enderlin, et al. 2020. Advances in PFAS Monitoring and Remediation Using a Functionalized Material Approach. In Waste Management Symposium: Global Education and Technology Innovation in Radwaste Management, March 8 - 12, 2020, Phoenix, Arizona, Paper No. 20080. Tempe, Arizona:WM Symposia, Inc. PNNL-SA-149064. Chaudhary V., V. Soni, B. Gwalani, R. Ramanujan, and R. Banerjee. 2020. Influence of non-magnetic Cu on enhancing the low temperature magnetic properties and Curie temperature of FeCoNiCrCu(x) high entropy alloys. Scripta Materialia 182. PNNL-SA-151366. doi:10.1016/j.scriptamat.2020.02.037Chen T., R. Sun, C. Willis, B. Krutzer, B. Morgan, F.L. Beyer, and K. Han, et al. 2020. Impact of Ionic Liquid on Lithium Ion Battery with a Solid Poly(Ionic Liquid) Pentablock Terpolymer as Electrolyte and Separator. Polymer 209. PNNL-SA-155312. doi:10.1016/j.polymer.2020.122975Chen Y., N.R. Jaegers, H. Wang, K. Han, J.Z. Hu, K.T. Mueller, and V. Murugesan. 2020. Role of Solvent Rearrangement on Mg2+ Solvation Structures in Dimethoxyethane Solutions Using Multimodal NMR Analysis. The Journal of Physical Chemistry Letters 11, no. 15:6443-6449. PNNL-SA-153110. doi:10.1021/acs.jpclett.0c01447Cheng Y., D. Barpaga, J.A. Soltis, V. Shutthanandan, R. Kargupta, K. Han, and B.P. McGrail, et al. 2020. Metal-Organic Framework-Based Microfluidic Impedance Sensor Platform for Ultrasensitive Detection of Perfluorooctanesulfonate. ACS Applied Materials & Interfaces 12, no. 9:10503-10514. PNNL-SA-141266. doi:10.1021/acsami.9b22445Cho H.M., I.E. Burgeson, S.R. Adami, and S.I. Sinkov. 2020. Isotope-Specific Analysis of Neutron-Irradiated Lithium Aluminate Ceramics by Nuclear Magnetic Resonance Spectroscopy. Journal of the American Ceramic Society 103, no. 12:291-7298. PNNL-SA-153339. doi:10.1111/jace.17416Chuev G.N., M.V. Fedotova, and M. Valiev. 2020. Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids. Journal of Chemical Physics 152, no. 4:041101. PNNL-SA-150218. doi:10.1063/1.5139619Collinge G.B., S.F. Yuk, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations. ACS Catalysis 10, no. 16:9236–9260. PNNL-SA-152431. doi:10.1021/acscatal.0c01501Cordova E., V.A. Garayburu-Caruso, C.I. Pearce, K.J. Cantrell, J.W. Morad, E.C. Gillispie, and B.J. Riley, et al. 2020. Hybrid Sorbents for 129I Capture from Contaminated Groundwater. ACS Applied Materials & Interfaces 12, no. 23:26113–26126. PNNL-SA-147889. doi:10.1021/acsami.0c01527Crampton K.T., A.G. Joly, and P.Z. El-Khoury. 2020. Femtosecond Photoemission Electron Microscopy of Surface Plasmon Polariton Beam Steering via Nanohole Arrays. The Journal of Chemical Physics 153, no. 8:081103. PNNL-SA-155077. doi:10.1063/5.0021032Cui W., X. Zhang, C.I. Pearce, M.H. Engelhard, H. Zhang, Y. Wang, and S.M. Heald, et al. 2020. Effect of Cr(III) adsorption on the dissolution of boehmite nanoparticles in caustic solution. Environmental Science & Technology 54, no. 10:6375-6384. PNNL-SA-150322. doi:10.1021/acs.est.9b07881Cui Y., Y. Wang, E.D. Walter, J. Szanyi, Y. Wang, and F. Gao. 2020. Influences of Na+ co-cation on the structure and performance of Cu/SSZ-13 selective catalytic reduction catalysts. Catalysis Today 339. PNNL-SA-138691. doi:10.1016/j.cattod.2019.02.037Dagle V., A.D. Winkelman, N.R. Jaegers, J. Saavedra Lopez, J.Z. Hu, M.H. Engelhard, and S. Habas, et al. 2020. Single-Step Conversion of Ethanol to n-Butene over Ag-ZrO2/SiO2 Catalysts. ACS Catalysis 10, no. 18:10602-10613. PNNL-SA-151691. doi:10.1021/acscatal.0c02235Dai R., J.A. Laureanti, M. Kopelevich, and P.L. Diaconescu. 2020. Developing a Virtual Reality Approach toward a Better Understanding of Coordination Chemistry and Molecular Orbitals. Journal of Chemical Education 97, no. 10:3647–3651. PNNL-SA-151079. doi:10.1021/acs.jchemed.0c00469Dasari S., A. Jagetia, V. Soni, B. Gwalani, S. Gorsse, and R. Banerjee. 2020. Engineering Transformation Pathways in an Al0.3CoFeNi Complex Concentrated Alloy Leads to Excellent Strength-Ductility Combination. Materials Research Letters 8, no. 11:399-407. PNNL-SA-153671. doi:10.1080/21663831.2020.1777215Dasari S., A. Jagetia, Y.J. Chang, V. Soni, B. Gwalani, S. Gorsse, and A.C. Yeh, et al. 2020. Engineering Multi-scale B2 Precipitation in a Heterogeneous FCC Based Microstructure to Enhance the Mechanical Properties of a Al0.5Co1.5CrFeNi1.5 High Entropy Alloy. Journal of Alloys and Compounds 830. PNNL-SA-151346. doi:10.1016/j.jallcom.2020.154707Dasari S., B. Gwalani, A. Jagetia, V. Soni, S. Gorsse, and R. Banerjee. 2020. Hierarchical Eutectoid Nano-lamellar Decomposition in an Al0.3CoFeNi Complex Concentrated Alloy. Scientific Reports 10, no. 1:4836. PNNL-SA-147774. doi:10.1038/s41598-020-61538-6de Poel W., S. Brugman, K.H. van de Ven, A. Gasseling, J. de Lange, E.R. Townsend, and A.H. Engwerda, et al. 2020. Organothiol Monolayer Formation Directly on Muscovite Mica. Angewandte Chemie 59, no. 6:2323-2327. PNNL-SA-149556. doi:10.1002/ange.201913327De Siena M.C., S.E. Creutz, A. Regan, S.P. Malinowski, S.P. Malinowski, Q. Jiang, and K. Kluherz, et al. 2020. Two-Dimensional van der Waals Nanoplatelets with Robust Ferromagnetism. Nano Letters 20, no. 3:2100–2106. PNNL-SA-162438. doi:10.1021/acs.nanolett.0c00102De Yoreo J.J. 2020. A Perspective on Multistep Pathways of Nucleation. In Crystallization via Non-Classical Pathways Volume 1: Nucleation, Assembly, Observation & Application. ACS Symposium Series, edited by X. Zhang. 1-17. Washington, District Of Columbia:American Chemical Society. PNNL-SA-153953. doi:10.1021/bk-2020-1358.ch001De Yoreo J.J., and B.A. Legg. 2020. What atoms do when they get together. Nature Chemistry 12, no. 10:883–885. PNNL-SA-154063. doi:10.1038/s41557-020-0523-3Dembowski M., M. Snyder, C.H. Delegard, J.G. Reynolds, T.R. Graham, H. Wang, and I.I. Leavy, et al. 2020. Ion-ion interactions enhance aluminum solubility in alkaline suspensions of nano-gibbsite (a-Al(OH)3) with sodium nitrite/nitrate. Physical Chemistry Chemical Physics 22, no. 8:4368-4378. PNNL-SA-142835. doi:10.1039/C9CP05856GDembowski M., M.P. Prange, M. Pouvreau, T.R. Graham, M.E. Bowden, A.T. N'Diaye, and G.K. Schenter, et al. 2020. Inference of Principal Species in Caustic Aluminate Solutions Through Solid-State Spectroscopic Characterization. Dalton Transactions 49, no. 18:5869-5880. PNNL-SA-150681. doi:10.1039/d0dt00229aDembowski M., T.R. Graham, J.G. Reynolds, S.B. Clark, K.M. Rosso, and C.I. Pearce. 2020. Influence of soluble oligomeric aluminum on precipitation in the Al-KOH-H2O system. Physical Chemistry Chemical Physics 22, no. 42:24677-24685. PNNL-SA-152561. doi:10.1039/d0cp04820hDeshlahra P., and E. Iglesia. 2020. Reactivity descriptors in acid catalysis: acid strength, proton affinity and host–guest interactions. Chemical Communications 56, no. 54:7371-7398. PNNL-SA-155346. doi:10.1039/d0cc02593cDeskins N.A., G.A. Kimmel, and N.G. Petrik. 2020. Observation of molecular hydrogen produced from bridging hydroxyls on anatase TiO2(101). The Journal of Physical Chemistry Letters 11, no. 21:9289–9297. PNNL-SA-155933. doi:10.1021/acs.jpclett.0c02735Diaz E., K.D. Hughey, A. Dohnalkova, T.L. Myers, T.A. Blake, S.D. Burton, and T.J. Johnson. 2020. Impact of pellet preparation on reflectance measurements of ammonium sulfate by single-angle reflectance spectroscopy. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXI; SPIE Defense + Commercial Sensing. Proceedings of the SPIE, edited by J.A. Guicheteau and C.R. Howle, 11416, Paper No. 1141604. Bellingham, Washington:SPIE. PNNL-SA-152567. doi:10.1117/12.2559989Diaz E., M.O. Yokosuk, T.L. Myers, and T.J. Johnson. 2020. Preliminary parameter studies to form pellets of hard materials for optical constants derived via single-angle reflectance spectroscopy. In Counterterrorism, Crime Fighting, Forensics, and Surveillance Technologies IV: SPIE Security & Defence Digital Forum, September 21-25, 2020, 11542, Paper No. 115420H. Bellingham, Washington:SPIE. PNNL-SA-155954. doi:10.1117/12.2574250Dimitrievska M., M.M. Chong, M.E. Bowden, H. Wu, W. Zhou, I.H. Nayyar, and B. Ginovska, et al. 2020. Structural and reorientational dynamics of tetrahydroborate (BH4 -) and tetrahydrofuran (THF) in a Mg(BH4)2·3THF adduct: neutron-scattering characterization. Physical Chemistry Chemical Physics 22, no. 1:368-378. PNNL-SA-141423. doi:10.1039/C9CP03311DDing Z., Y. Fu, L. Zhang, I.A. Rodriguez Perez, H. Zhang, W. Wang, and Y. Li, et al. 2020. IImprove hydrogen sorption kinetics of MgH2 by doping carbon-encapsulated iron-nickel nanoparticles. Journal of Alloys and Compounds 843. PNNL-SA-153605. doi:10.1016/j.jallcom.2020.156035Duignan T.T., C.J. Mundy, G.K. Schenter, and X. Zhao. 2020. Method for accurately predicting solvation structure. Journal of Chemical Theory and Computation 16, no. 8:5401-5409. PNNL-SA-153782. doi:10.1021/acs.jctc.0c00300Duignan T.T., G.K. Schenter, J.L. Fulton, T. Huthwelker, M. Balasubramanian, M. Galib, and M.D. Baer, et al. 2020. Quantifying the hydration structure of sodium and potassium ions: Taking additional steps on Jacob's Ladder. Physical Chemistry Chemical Physics 22, no. 19:10641-10652. PNNL-SA-140415. doi:10.1039/c9cp06161dDunn P.L., B.J. Cook, S. Johnson, A.M. Appel, and R.M. Bullock. 2020. Oxidation of Ammonia with Molecular Complexes. Journal of the American Chemical Society 142, no. 42:17845-17858. PNNL-SA-155069. doi:10.1021/jacs.0c08269Dunn P.L., S. Johnson, W. Kaminsky, and R.M. Bullock. 2020. Diversion of Catalytic C-N Bond Formation to Catalytic Oxidation of NH3 Through Modification of the Hydrogen Atom Abstractor. Journal of the American Chemical Society 142, no. 7:3361-3365. PNNL-SA-150204. doi:10.1021/jacs.9b13706Durnev M., M. Glazov, X. Linpeng, M. Viitaniemi, B.E. Matthews, S.R. Spurgeon, and P.V. Sushko, et al. 2020. Microscopic model for the stacking-fault potential and the exciton wave function in GaAs. Physical Review B 101, no. 12:Article No. 125420. PNNL-SA-148814. doi:10.1103/PhysRevB.101.125420Edgecomb J.M., X. Xie, Y. Shao, P.Z. El-Khoury, G.E. Johnson, and V. Prabhakaran. 2020. Mapping localized peroxyl radical generation on a PEM fuel cell catalyst using integrated scanning electrochemical cell microspectroscopy. Frontiers in Chemistry 8. PNNL-SA-153799. doi:10.3389/fchem.2020.572563El-Khoury P.Z., and E. Apra. 2020. Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ~2 nm Spatial Resolution through Tip-Enhanced Raman Scattering. Journal of Physical Chemistry C 124, no. 31:17211–17217. PNNL-SA-153171. doi:10.1021/acs.jpcc.0c04263Elnaas A.R., D. Grice, J. Han, Y. Feng, A. Di Capau, T. Mak, and J.A. Laureanti, et al. 2020. Discovery of a Natural Product that Binds to the Mycobacterium tuberculosis Protein Rv1466 by Native Mass Spectrometry. Molecules 25, no. 10:2384. PNNL-SA-152797. doi:10.3390/molecules25102384Elsaidi S., D. Ongari, M.H. Mohamed, W. Xu, R.K. Motkuri, M. Haranczyk, and P.K. Thallapally. 2020. Metal Organic Frameworks for Xenon Storage Applications. ACS Materials Letters 2, no. 3:233-238. PNNL-SA-150079. doi:10.1021/acsmaterialslett.9b00468Elsaidi S., M.H. Mohamed, A.S. Helal, M. Galanek, T. Pham, S. Suepaul, and B. Space, et al. 2020. Radiation-Resistant Metal-Organic Framework Enables Efficient Separation of Krypton Fission Gas from Spent Nuclear Fuel. Nature Communications 11, no. 1:Article No. 3103. PNNL-SA-149084. doi:10.1038/s41467-020-16647-1Engelhard M.H., D.R. Baer, and L. Chen. 2020. X-ray photoelectron spectroscopy data from lightly Pd doped TiO2 anatase nanoparticles. Surface Science Spectra 27, no. 2:Article No. 024011. PNNL-SA-153892. doi:10.1116/6.0000407Erickson J.D., A.Z. Preston, J.C. Linehan, and E.S. Wiedner. 2020. Enhanced Hydrogenation of Carbon Dioxide to Methanol by a Ruthenium Complex with a Charged Outer-Coordination Sphere. ACS Catalysis 10, no. 13:7419-7423. PNNL-SA-150983. doi:10.1021/acscatal.0c02268Fang Z., L. Wang, Y. Wang, E. Sikorski, S. Tan, K.D. Li-Oakey, and L. Li, et al. 2020. Pt-Assisted Carbon Remediation of Mo2C Materials for CO Disproportionation. ACS Catalysis 10, no. 3:1894-1911. PNNL-SA-155443. doi:10.1021/acscatal.9b05225Fayette M.R., H. Chang, I.A. Rodriguez Perez, X. Li, and D.M. Reed. 2020. Electrodeposited Zinc-based Films as Anodes for Aqueous Zinc Batteries. ACS Applied Materials & Interfaces 12, no. 38:42763–42772. PNNL-SA-153746. doi:10.1021/acsami.0c10956Fernandez-Martinez A., J. Tao, A.F. Wallace, I.C. Bourg, M. Johnson, J.J. De Yoreo, and G. Sposito, et al. 2020. Correction: Curvature-induced hydrophobicity at imogolite–water interfaces. Environmental Science: Nano 7, no. 10:3201-3201. PNNL-SA-156039. doi:10.1039/D0EN90046JFernandez-Martinez A., J. Tao, A.F. Wallace, I.C. Bourg, M. Johnson, J.J. De Yoreo, and G. Sposito, et al. 2020. Curvature-induced hydrophobicity at imogolite–water interfaces. Environmental Science: Nano 7, no. 9:2759-2772. PNNL-SA-155958. doi:10.1039/D0EN00304BFetisov E., C.J. Mundy, G.K. Schenter, C.J. Benmore, J.L. Fulton, and S.M. Kathmann. 2020. Nanometer-Scale Correlations in Aqueous Salt Solutions. The Journal of Physical Chemistry Letters 11, no. 7:2598-2604. PNNL-SA-150799. doi:10.1021/acs.jpclett.0c00322Flagg L.Q., C.G. Bischak, R.J. Quezada, J.W. Onorato, C.K. Luscombe, and D.S. Ginger. 2020. P-Type Electrochemical Doping Can Occur by Cation Expulsion in a High Performing Polymer for Organic Electrochemical Transistors. ACS Materials Letters 2, no. 3:254-260. PNNL-SA-155798. doi:10.1021/acsmaterialslett.9b00501Frank M., S.S. Nene, Y. Chen, B. Gwalani, E.J. Kautz, A. Devaraj, and K. An, et al. 2020. Correlating work hardening with co-activation of stacking fault strengthening and transformation in a high entropy alloy using in-situ neutron diffraction. Scientific Reports 10, no. 1:Article No. 22263. PNNL-SA-157863. doi:10.1038/s41598-020-79492-8Gallo A., J.L. Snider, D. Sokaras, D. Nordlund, T. Kroll, H. Ogasawara, and L. Kovarik, et al. 2020. Ni5Ga3 Catalysts for CO2 Reduction to Methanol: Exploring the Role of Ga Surface Oxidation/reductions on Catalytic Activity. Applied Catalysis B: Environmental 267. PNNL-SA-146889. doi:10.1016/j.apcatb.2019.118369Gao F. 2020. Fe-exchanged small-pore zeolites as ammonia selective catalytic reduction (NH3-SCR) catalysts. Catalysts 10, no. 11:Article No. 1324. PNNL-SA-157169. doi:10.3390/catal10111324Garayburu-Caruso V.A., R.E. Danczak, J.C. Stegen, L. Renteria, M.L. McCall, A.E. Goldman, and R.K. Chu, et al. 2020. Using Community Science to Reveal the Global Chemogeography of River Metabolomes. Metabolites 10, no. 12:518. PNNL-SA-157277. doi:10.3390/metabo10120518Gilliss T., N. Abgrall, I.J. Arnquist, F.T. Avignone, A.S. Barabash, C.J. Barton, and F. Bertrand, et al. 2020. Progress Toward A 2nbb Measurement for the Majorana Demonstrator. Journal of Physics: Conference Series 1342, no. 2020:012117. PNNL-SA-130534. doi:10.1088/1742-6596/1342/1/012117Gin S., A. Mir, A. Jan, J. Delaye, E. Chauvet, Y. de Puydt, and A. Gourgiotis, et al. 2020. A general mechanism for gel layer formation on borosilicate glass under aqueous corrosion. Journal of Physical Chemistry C 124, no. 9:5132-5144. PNNL-SA-149447. doi:10.1021/acs.jpcc.9b10491Gin S., X. Guo, J. Delaye, F. Angeli, K. Damodaran, V. Testud, and J. Du, et al. 2020. Insights into the mechanisms controlling the residual corrosion rate of borosilicate glasses. npj Materials Degradation 4, no. 1:41. PNNL-SA-154320. doi:10.1038/s41529-020-00145-2Graham T.R., M. Dembowski, J.Z. Hu, N.R. Jaegers, X. Zhang, S.B. Clark, and C.I. Pearce, et al. 2020. Intermediate Species in the Crystallization of Sodium Aluminate Hydroxy Hydrates. Journal of Physical Chemistry C 124, no. 23:12337–12345. PNNL-SA-150266. doi:10.1021/acs.jpcc.0c00205Graham T.R., R.M. Gorniak, M. Dembowski, X. Zhang, S.B. Clark, C.I. Pearce, and A.E. Clark, et al. 2020. Solid-State Recrystallization Pathways of Sodium Aluminate Hydroxy Hydrates. Inorganic Chemistry 59, no. 10:6857-6865. PNNL-SA-150728. doi:10.1021/acs.inorgchem.0c00258Grate J.W., and K. Mo. 2020. Functional Biomimetic Polymers with Antimicrobial Activity Richland, WA: Pacific Northwest National Laboratory. PNNL-30503Grubel K., H. Jeong, C. Yoon, and S. Autrey. 2020. Challenges and Opportunities for using Formate to Store, Transport and Use Hydrogen. Journal of Energy Chemistry 41. PNNL-SA-141924. doi:10.1016/j.jechem.2019.05.016Grubel K., J. Su, J. Kothandaraman, K.P. Brooks, G. Somorjai, and S. Autrey. 2020. Research Requirements to Move the Bar forward Using Aqueous Formate Salts as H2 Carriers for Energy Storage Applications. Journal of Energy and Power Technology 2, no. 4:21. PNNL-SA-154330. doi:10.21926/jept.2004016Guo W., M. Kanski, W.N. Liu, M. Golunski, Y. Zhou, Y. Wang, and C. Cheng, et al. 2020. Three-Dimensional Mass Spectrometric Imaging of Biological Structures Using a Vacuum-Compatible Microfluidic Device. Analytical Chemistry 92, no. 20:13785-13793. PNNL-SA-153326. doi:10.1021/acs.analchem.0c02204Guo Y., J. Lou, J. Cho, N. Tilton, J. Chun, W. Um, and X. Yin, et al. 2020. Transport of colloidal particles in microscopic porous medium analogs with surface charge heterogeneity: experiments and fundamental role of single-bead deposition. Environmental Science & Technology 54, no. 21:13651–13660. PNNL-SA-152926. doi:10.1021/acs.est.0c03225Gwalani B., D. Choudhuri, K. Liu, J. Lloyd, R.S. Mishra, and R. Banerjee. 2020. Interplay between single phase solid solution strengthening and multi-phase strengthening in the same high entropy alloy. Materials Science and Engineering A. Structural Materials: Properties, Microstructure and Processing 771. PNNL-SA-151355. doi:10.1016/j.msea.2019.138620Gwalani B., M.J. Olszta, S. Varma, L. Li, A. Soulami, E.J. Kautz, and S. Pathak, et al. 2020. Extreme Shear-Deformation-Induced Modification of Defect Structures and Hierarchical Microstructure in an Al–Si Alloy. Communications Materials 1. PNNL-SA-153669. doi:10.1038/s43246-020-00087-xGwalani B., T. Wang, A. Jagetia, S. Gangireddy, S. Muskeri, S. Mukherjee, and J. Lloyd, et al. 2020. Dynamic shear deformation of a precipitation hardened Al0.7CoCrFeNi eutectic high-entropy alloy using hat-shaped specimen geometry. Entropy 22, no. 4:Article No. 431. PNNL-SA-151262. doi:10.3390/e22040431Hammond-Pereira E., K. Bryant, T.R. Graham, C. Yang, S.T. Mergelsberg, D. Wu, and S.R. Saunders. 2020. Mesoporous silica-encapsulated gold core–shell nanoparticles for active solvent-free benzyl alcohol oxidation. Reaction Chemistry & Engineering 5, no. 10:1939-1949. PNNL-SA-151451. doi:10.1039/D0RE00198HHan K., Z. Yu, H. Wang, P.C. Redfern, L. Ma, L. Cheng, and Y. Chen, et al. 2020. Origin of Unusual Acidity and Li+ Diffusivity in a Series of Water-in-Salt Electrolytes. Journal of Physical Chemistry B 124, no. 25:5284–5291. PNNL-SA-151945. doi:10.1021/acs.jpcb.0c02483Han Y., M.A. Sinnwell, R.G. Surbella, W. Xue, H. Huang, J. Zheng, and B. Peng, et al. 2020. Postsynthetic Oxidation of the Coordination Site in a Heterometallic Metal-Organic Framework: Tuning Catalytic Behaviors. Chemistry of Materials 32, no. 12:5192-5199. PNNL-SA-148450. doi:10.1021/acs.chemmater.0c01267Hasannaeimi V., S. Muskeri, B. Gwalani, D. Hofmann, and S. Mukherjee. 2020. Deformation behavior of metallic glass composites and plasticity accommodation at microstructural length-scales. Materials Today Communications 24. PNNL-SA-161040. doi:10.1016/j.mtcomm.2020.101237He Y., L. Luo, M.L. Sushko, C. Liu, D.R. Baer, D.K. Schreiber, and K.M. Rosso, et al. 2020. Vacancy Ordering during Selective Oxidation of ß-NiAl. Materialia 12. PNNL-SA-152347. doi:10.1016/j.mtla.2020.100783Hehn T.J., N. Abgrall, S.I. Alvis, I.J. Arnquist, F.T. Avignone, A.S. Barabash, and C.J. Barton, et al. 2020. Spectral analysis for the Majorana Demonstrator experiment. Journal of Physics: Conference Series 1342. PNNL-SA-130374. doi:10.1088/1742-6596/1342/1/012026Heredia-Langner A., J.R. Cort, K. Grubel, M.J. O'Hagan, K.H. Jarman, J.C. Linehan, and K.O. Albrecht, et al. 2020. Methodology for the development of empirical models relating 13C NMR spectral features to fuel properties. Energy and Fuels 34, no. 10:12556–12572. PNNL-SA-152125. doi:10.1021/acs.energyfuels.0c00883Hewitt M.A., H. Hernandez, and G.E. Johnson. 2020. Light Exposure Promotes Degradation of Intermediates and Growth of Phosphine-Ligated Gold Clusters. Journal of Physical Chemistry C 124, no. 5:3396-3402. PNNL-SA-149386. doi:10.1021/acs.jpcc.9b10920Holden W.M., E.P. Jahrman, N. Govind, and J. Seidler. 2020. Probing Sulfur Chemical and Electronic Structure with Experimental Observation and Quantitative Theoretical Prediction of Ka and Valence-to-Core Kß X-ray Emission Spectroscopy. Journal of Physical Chemistry A 124, no. 26:5415-5434. PNNL-SA-148445. doi:10.1021/acs.jpca.0c04195Hou G., and X. Wang. 2020. Molecular Specificity and Proton Transfer Mechanisms in Aerosol Prenucleation Clusters Relevant to New Particle Formation. Accounts of Chemical Research 53, no. 12:2816-2827. PNNL-SA-154378. doi:10.1021/acs.accounts.0c00444Hou G., and X. Wang. 2020. Potassium iodide cluster based superhalogens and superalkalis: Theoretical calculations and experimental confirmation. Chemical Physics Letters 741. PNNL-SA-149418. doi:10.1016/j.cplett.2020.137094Hu J., B. Wu, X. Cao, Y. Bi, S. Chae, C. Niu, and B. Xiao, et al. 2020. Evolution of the Rate-Limiting step: From Thin Film to Thick Ni-rich Cathodes. Journal of Power Sources 454. PNNL-SA-150400. doi:10.1016/j.jpowsour.2020.227966Hu Y., M. Vasiliu, S. Thanthiriwatte, V.E. Jackson, A.M. Chaka, and D.A. Dixon. 2020. Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics. Journal of Physical Chemistry A 124, no. 9:1829-1840. PNNL-SA-150219. doi:10.1021/acs.jpca.9b11741Huang X., Q. Zhao, R.P. Young, X. Zhang, E.D. Walter, Y. Chen, and E. Nakouzi, et al. 2020. Photo-production of Reactive Oxygen Species and Degradation of Dissolved Organic Matter by Hematite Nanoplates Functionalized by Adsorbed Oxalate. Environmental Science: Nano 7, no. 8:2278-2292. PNNL-SA-148918. doi:10.1039/D0EN00365DHubbard L.R., C.C. Cowles, A.W. Prichard, G.J. Sevigny, J.M. Johns, D. Calderin Morales, and L. Kovarik, et al. 2020. GaN Nuclear Batteries: Radiation Modeling for Accelerated Contact Exposure of Betavoltaics. MRS Advances 5, no. 27-28:1483-1489. PNNL-SA-146878. doi:10.1557/adv.2020.6Huestis P.I., T.R. Graham, S.T. Mergelsberg, and J.A. LaVerne. 2020. Identification of Radiolytically-Active Thermal Transition Phases in Boehmite. Thermochimica Acta 689. PNNL-SA-151694. doi:10.1016/j.tca.2020.178611Hughey K.D., A.M. Bradley, H.M. Felmy, A.J. Clifford, R.M. Cox, A.M. Lines, and S.A. Bryan, et al. 2020. Quantitative far-infrared band strengths of iodine monochloride (ICl), a molten salt off-gas product. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXI; SPIE Defense + Commercial Sensing. Proceedings of the SPIE, edited by Guicheteau, J.A. and C.R. Howle, 11416, Paper No. 114160Q. Bellingham, Washington:SPIE. PNNL-SA-152471. doi:10.1117/12.2557555Hughey K.D., A.M. Bradley, R.G. Tonkyn, H.M. Felmy, T.A. Blake, S.A. Bryan, and T.J. Johnson, et al. 2020. Absolute Band Intensity of the Iodine Monochloride Fundamental Mode for Infrared Sensing and Quantitative Analysis. Journal of Physical Chemistry A 124, no. 46:9578–9588. PNNL-SA-154340. doi:10.1021/acs.jpca.0c07353Hwang Y., Y. Kwon, Y. Kim, H. Sohn, S. Nam, J. Kim, and S. Autrey, et al. 2020. Development of an autothermal formate-based hydrogen generator: From optimization of formate dehydrogenation conditions to thermal integration with Fuel Cells. ACS Sustainable Chemistry & Engineering 8, no. 26:9846-9856. PNNL-SA-161244. doi:10.1021/acssuschemeng.0c02775Ilton E.S., L. Kovarik, E. Nakouzi, S.T. Mergelsberg, M.E. McBriarty, and E.J. Bylaska. 2020. Using Atom Dynamics to Map the Defect Structure Around an Impurity in Nano-Hematite. The Journal of Physical Chemistry Letters 11, no. 24:10396–10400. PNNL-SA-153756. doi:10.1021/acs.jpclett.0c02798Jaegers N.R., K.T. Mueller, Y. Wang, and J.Z. Hu. 2020. Variable Temperature and Pressure Operando MAS NMR for Catalysis Science and Related Materials. Accounts of Chemical Research 53, no. 3:611-619. PNNL-SA-148734. doi:10.1021/acs.accounts.9b00557Jaegers N.R., W. Hu, Y. Wang, and J.Z. Hu. 2020. High-Temperature and High-Pressure In Situ Magic Angle Spinning Nuclear Magnetic Resonance Spectroscopy. Journal of Visualized Experiments (JoVE). PNNL-SA-153912. doi:10.3791/61794Jaegers N.R., Y. Wang, and J.Z. Hu. 2020. Thermal perturbation of NMR properties in small polar and non-polar molecules. Scientific Reports 10, no. 1:Article No. 6097. PNNL-SA-148427. doi:10.1038/s41598-020-63174-6Jahrman E.P., W.M. Holden, N. Govind, J.J. Kas, J. Rana, L.J. Piper, and C. Siu, et al. 2020. Valence-to-core X-ray Emission Spectroscopy of Vanadium Oxide and Lithiated Vanadyl Phosphate Materials. Journal of Materials Chemistry A 8, no. 32:16332-16344. PNNL-SA-148422. doi:10.1039/d0ta03620jJia C., L. Wu, Q. Chen, P. Ke, J.J. De Yoreo, and B. Guan. 2020. Structural evolution of amorphous calcium sulfate nanoparticles into crystalline gypsum phase. CrystEngComm 22, no. 41:6805-6810. PNNL-SA-161282. doi:10.1039/D0CE01173HJia H., P. Gao, L. Zou, K. Han, M.H. Engelhard, Y. He, and X. Zhang, et al. 2020. Controlling Ion Coordination Structure and Diffusion Kinetics for Optimized Electrode-Electrolyte Interphases and High Performance Si Anodes. Chemistry of Materials 32, no. 20:8956–8964. PNNL-SA-153813. doi:10.1021/acs.chemmater.0c02954Jia H., X. Li, J. Song, X. Zhang, L. Luo, Y. He, and B. Li, et al. 2020. Hierarchical Porous Silicon Structures with Extraordinary Mechanical Strength as High-Performance Lithium-Ion Battery Anodes. Nature Communications 11, no. 1:Article No. 1474. PNNL-SA-140627. doi:10.1038/s41467-020-15217-9Jia H., Y. Xu, S.D. Burton, P. Gao, X. Zhang, B.E. Matthews, and M.H. Engelhard, et al. 2020. Enabling Ether-Based Electrolytes for Long Cycle Life of Lithium-Ion Batteries at High Charge Voltage. ACS Applied Materials & Interfaces 12, no. 49:54893–54903. PNNL-SA-156239. doi:10.1021/acsami.0c18177Jiang W., S.R. Spurgeon, B.E. Matthews, A.K. Battu, S. China, T. Varga, and A. Devaraj, et al. 2020. Carbonaceous deposits on aluminide coatings in tritium-producing assemblies. Nuclear Materials and Energy 25. PNNL-SA-153196. doi:10.1016/j.nme.2020.100797Jin B., H. Wang, M.L. Sushko, C. Jin, and R. Tang. 2020. The formation and shape transformation mechanism of triangular Au nanoplate revealed by liquid-cell TEM. Nanoscale 12, no. 38:19592-19596. PNNL-SA-155532. doi:10.1039/D0NR04834HJin B., Z. Liu, and R. Tang. 2020. Recent experimental explorations of non-classical nucleation. CrystEngComm 22, no. 24:4057-4073. PNNL-SA-155266. doi:10.1039/D0CE00480DJohnson G.E., K.D. Gunaratne, and J. Laskin. 2020. Erratum to: Soft- and reactive landing of ions onto surfaces: concepts and applications. Mass Spectrometry Reviews 39, no. 4:410-410. PNNL-SA-161614. doi:10.1002/mas.21505Johnson S., D.J. Martin, B.Q. Mercado, S. Raugei, and J.M. Mayer. 2020. Intramolecular Electrostatic Effects on O2, CO2, and Acetate Binding to a Cationic Iron Porphyrin. Inorganic Chemistry 59, no. 23:17402–17414. PNNL-SA-152562. doi:10.1021/acs.inorgchem.0c02703Johnson T.J., E. Diaz, K.D. Hughey, T.L. Myers, T.A. Blake, A. Dohnalkova, and S.D. Burton. 2020. Infrared Optical Constants from Pressed Pellets of Powders: I. Improved n and k Values of (NH4)(2)SO(4)from Single-Angle Reflectance. Applied Spectroscopy 74, no. 8:851-867. PNNL-SA-150911. doi:10.1177/0003702820930009Jones B.M., H. Hu, A. Alexandrov, W.T. Smith, A.E. Clark, X. Li, and T.M. Orlando. 2020. Efficient Intermolecular Energy Exchange and Soft Ionization of Water at Nanoplatelet Interfaces. The Journal of Physical Chemistry Letters 11, no. 23:10088-10093. PNNL-SA-155758. doi:10.1021/acs.jpclett.0c02911Jones M.C., K.B. Campbell, M.J. Coffey, O.A. Marina, G.W. Coffey, A. Heredia-Langner, and J.C. Linehan, et al. 2020. High-Pressure Apparatus for Monitoring Solid–Liquid Phase Transitions. Review of Scientific Instruments 91, no. 9:Article No. 094102. PNNL-SA-148023. doi:10.1063/5.0015518Kautz E.J., B. Gwalani, S.M. Lambeets, L. Kovarik, D.K. Schreiber, D.E. Perea, and D.J. Senor, et al. 2020. Rapid assessment of structural and compositional changes during early stages of zirconium alloy oxidation. npj Materials Degradation 4, no. 1:Article No. 29. PNNL-SA-150333. doi:10.1038/s41529-020-00133-6Kautz E.J., W. Ma, S. Jana, A. Devaraj, V.V. Joshi, B. Yener, and D.J. Lewis. 2020. An image-driven machine learning approach to kinetic modeling of a discontinuous precipitation reaction. Materials Characterization 166. PNNL-SA-144375. doi:10.1016/j.matchar.2020.110379Kerisit S.N., and J.J. De Yoreo. 2020. Effect of Hydrophilicity and Interfacial Water Structure on Particle Attachment. Journal of Physical Chemistry C 124, no. 9:5480-5488. PNNL-SA-149628. doi:10.1021/acs.jpcc.9b12053Kerisit S.N., and M.P. Prange. 2020. Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite. Chemical Geology 534. PNNL-SA-147075. doi:10.1016/j.chemgeo.2019.119460Kessenich B.L., N. Pokhrel, J.K. Kibue, M. Flury, L. Maibaum, and J.J. De Yoreo. 2020. Negatively charged lipids exhibit negligible effects on the water repellency of montmorillonite films. ACS Omega 5, no. 21:12154–12161. PNNL-SA-152157. doi:10.1021/acsomega.0c00499Khivantsev K., N.R. Jaegers, I.Z. Koleva, H.A. Aleksandrov, L. Kovarik, M.H. Engelhard, and F. Gao, et al. 2020. Stabilization of Super Electrophilic Pd+2 Cations in Small-Pore SSZ-13 Zeolite. Journal of Physical Chemistry C 124, no. 1:309-321. PNNL-SA-148282. doi:10.1021/acs.jpcc.9b06760Khivantsev K., N.R. Jaegers, L. Kovarik, J.Z. Hu, F. Gao, Y. Wang, and J. Szanyi. 2020. Palladium/Zeolite Low Temperature Passive NOx Adsorbers (PNA): Structure-Adsorption Property Relationships for Hydrothermally Aged PNA Materials. Emission Control Science and Technology 6. PNNL-SA-141069. doi:10.1007/s40825-019-00139-wKim J., A.R. Panyala, B. Peng, K. Kowalski, P. Sadayappan, and S. Krishnamoorthy. 2020. Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples. In International Conference for High Performance Computing, Networking, Storage and Analysis (SC2020), November 9-19, 2020, Atlanta, GA, 1-15. Piscataway, New Jersey:IEEE. PNNL-SA-154438. doi:10.1109/SC41405.2020.00083Kim J., S.C. Kim, M.A. Kline, E.M. Grzincic, B.W. Tresca, J. Cardiel, and M. Karbaschi, et al. 2020. Discovery of Stable and Selective Antibody Mimetics from Combinatorial Libraries of Polyvalent, Loop-Functionalized Peptoid Nanosheets. ACS Nano 14, no. 1:185-195. PNNL-SA-155692. doi:10.1021/acsnano.9b07498Kishida K., M. Kitano, M. Sasase, P.V. Sushko, H. Abe, Y. Niwa, and K. Ogasawara, et al. 2020. Air-Stable Calcium Cyanamide-Supported Ruthenium Catalyst for Ammonia Synthesis and Decomposition. ACS Applied Energy Materials 3, no. 7:6573-6582. PNNL-SA-154003. doi:10.1021/acsaem.0c00754Kizovski T.V., M.M. Izawa, K. Tait-Sena, D. Moser, J.M. Day, B.C. Hyde, and L.F. White, et al. 2020. Petrogenesis, alteration, and shock history of intermediate shergottite Northwest Africa 7042: Evidence for hydrous magmatism on Mars?. Geochimica et Cosmochimica Acta 283. PNNL-SA-152794. doi:10.1016/j.gca.2020.05.030Koh K., U. Sanyal, M. Lee, G. Cheng, M. Song, V. Glezakou, and Y. Liu, et al. 2020. Electrochemically tunable proton-coupled electron transfer in Pd-catalyzed benzaldehyde hydrogenation. Angewandte Chemie International Edition 59, no. 4:1501-1505. PNNL-SA-144918. doi:10.1002/anie.201912241Kollias L., D.C. Cantu, V. Glezakou, R.J. Rousseau, and M. Salvalaglio. 2020. On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL-101 (Cr) Structural Building Units. Advanced Theory and Simulations 3, no. 12:2000092. PNNL-SA-147621. doi:10.1002/adts.202000092Kong X., Y. Zhu, H. Lei, C. Wang, Y. Zhao, E. Huo, and X. Lin, et al. 2020. Synthesis of graphene-like carbon from biomass pyrolysis and its applications. Chemical Engineering Journal 399. PNNL-SA-153683. doi:10.1016/j.cej.2020.125808Kouzes R.T., H.M. Cho, C.C. Cowles, G. Dib, P.E. Keller, J.E. Smart, and P.J. Smith, et al. 2020. Investigations of Degradation and Encapsulation of Plastic Scintillator. Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 954. PNNL-SA-134260. doi:10.1016/j.nima.2019.01.018Kovarik L., M.E. Bowden, A. Andersen, N.R. Jaegers, N.M. Washton, and J. Szanyi. 2020. Quantification of High-Temperature Transition Al2O3 and Their Phase Transformations. Angewandte Chemie International Edition 59, no. 48:21719-21727. PNNL-SA-153941. doi:10.1002/anie.202009520Kowalski K., and B. Peng. 2020. Quantum simulations employing connected moments expansions. Journal of Chemical Physics 153, no. 20:Article No. 201102. PNNL-SA-156136. doi:10.1063/5.0030688Kowalski K., and N.P. Bauman. 2020. Sub-system quantum dynamics using coupled cluster downfolding techniques. Journal of Chemical Physics 152, no. 24:Article No. 244127. PNNL-SA-152224. doi:10.1063/5.0008436Krayev A.V., S. Krylyuk, R. Ilic, A. Hight Walker, A. Bhattarai, A.G. Joly, and M. Velicky, et al. 2020. Comparable Enhancement of TERS Signals from WSe2 on Chromium and Gold. Journal of Physical Chemistry C 124, no. 16:8971-8977. PNNL-SA-140248. doi:10.1021/acs.jpcc.0c01298Krzysko A., E. Nakouzi, X. Zhang, T.R. Graham, K.M. Rosso, G.K. Schenter, and J. Ilavsky, et al. 2020. Correlating inter-particle forces and particle shape to shear-induced aggregation/fragmentation and rheology for dilute anisotropic particle suspensions: a complementary study via capillary rheometry and in situ small and ultra-small angle X-ray scattering. Journal of Colloid and Interface Science 576. PNNL-SA-148317. doi:10.1016/j.jcis.2020.04.016Kuhne T.D., M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, and T. Laino, et al. 2020. CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations. Journal of Chemical Physics 152, no. 19:194103. PNNL-SA-152248. doi:10.1063/5.0007045lablokou V.S., S.A. Alekseev, S. Gryn, I. Bezverkhyy, V. Zaitsev, L. Kovarik, and V. de Bocarme, et al. 2020. Superior Fischer-Tropsch Performance of Uniform Cobalt Nanoparticles Deposited into Mesoporous SiC. Journal of Catalysis 383. PNNL-SA-150647. doi:10.1016/j.jcat.2020.01.028Lambeets S.M., T. Visart De Bocarmé, D.E. Perea, and N. Kruse. 2020. Directional Gateway to Metal Oxidation: 3D Chemical Mapping Unfolds Oxygen Diffusional Pathways in Rhodium Nanoparticles. The Journal of Physical Chemistry Letters 11, no. 8:3144-3151. PNNL-SA-153156. doi:10.1021/acs.jpclett.0c00321Laureanti J.A., B. Ginovska, G.W. Buchko, G.K. Schenter, M.A. Hebert, O. Zadvornyy, and J. Peters, et al. 2020. A Positive Charge in the Outer Coordination Sphere of an Artificial Enzyme Increases CO2 Hydrogenation. Organometallics 39, no. 9:1532-1544. PNNL-SA-149994. doi:10.1021/acs.organomet.9b00843Laureanti J.A., J.M. Brandi-Lozano, E.C. Offor, D.W. Engel, R.J. Rallo Moya, B. Ginovska, and X. Martinez, et al. 2020. Visualizing biomolecular electrostatics in virtual reality with UnityMol-APBS. Protein Science 29, no. 1:237-246. PNNL-SA-146891. doi:10.1002/pro.3773Lee J., E. Jang, D. Oh, J. Szanyi, and J. Kwak. 2020. Morphology and size of Pt on Al2O3: The role of specific metal-support interactions between Pt and Al2O3. Journal of Catalysis 385. PNNL-SA-155322. doi:10.1016/j.jcat.2020.03.019Lee J., J. Pan, J. Chun, and Y. Won. 2020. Unexpected Conformational Behavior of Poly(poly(ethylene glycol) methacrylate)-Poly(propylene carbonate)-Poly(poly(ethylene glycol) methacrylate) (PPEGMA-PPC-PPEGMA) Amphiphilic Block Copolymers in Micellar Solution and at the Air-Water Interface. Journal of Colloid and Interface Science 566. PNNL-SA-148406. doi:10.1016/j.jcis.2020.01.080Lee M., K. Han, J. Lee, Y. Shin, T.C. Kaspar, Y. Chen, and M.H. Engelhard, et al. 2020. Defect-induced anisotropic surface reactivity and ion transfer procresses of anatase nanparticles. Materials Today Chemistry 17. PNNL-SA-150217. doi:10.1016/j.mtchem.2020.100290Lee M., S.A. Saslow, W. Um, D. Kim, A.A. Kruger, R.J. Rousseau, and V. Glezakou. 2020. Impact of Cr and Co on 99Tc retention in magnetite: A combined study of ab initio molecular dynamics and experiments. Journal of Hazardous Materials 387. PNNL-SA-146954. doi:10.1016/j.jhazmat.2019.121721Lee S., B.P. McCarthy, P.R. Hrma, J. Chun, R. Pokorny, J. Klouzek, and J. Klouzek, et al. 2020. Viscosity of glass-forming melt at the bottom of high-level waste melter feed cold caps: Effects of temperature and incorporation of solid components. Journal of the American Ceramic Society 103, no. 3:1615-1630. PNNL-SA-146089. doi:10.1111/jace.16876Legg B.A., M.D. Baer, J. Chun, G.K. Schenter, S. Huang, Y. Zhang, and Y. Min, et al. 2020. Visualization of Aluminum Ions at the Mica Water Interface Links Hydrolysis State-to-Surface Potential and Particle Adhesion. Journal of the American Chemical Society 142, no. 13:6093-6102. PNNL-SA-153730. doi:10.1021/jacs.9b12530Leitold C., C.J. Mundy, M.D. Baer, G.K. Schenter, and B. Peters. 2020. Solvent reaction coordinate for an SN2 reaction. Journal of Chemical Physics 153, no. 2:Article No. 024103. PNNL-SA-151167. doi:10.1063/5.0002766Li A., G. Nagy, C.R. Conant, R.V. Norheim, J. Lee, C.M. Giberson, and A.L. Hollerbach, et al. 2020. Ion Mobility Spectrometry with High Ion Utilization Efficiency Using Traveling Wave-Based Structures for Lossless Ion Manipulations. Analytical Chemistry 92, no. 22:14930-14938. PNNL-SA-166146. doi:10.1021/acs.analchem.0c02100Li H., J. Pang, N.R. Jaegers, L. Kovarik, M.H. Engelhard, A.W. Savoy, and J.Z. Hu, et al. 2020. Conversion of ethanol to 1,3–butadiene over Ag–ZrO2/SiO2 catalysts: The role of surface interfaces. Journal of Energy Chemistry 54. PNNL-SA-153728. doi:10.1016/j.jechem.2020.05.038Li M., R. Li, Y. Gao, C.T. Resch, W. Qian, T. Shi, and L. Shi, et al. 2020. Nitrate bioreduction dynamics in hyporheic zone sediments under cyclic changes of chemical compositions. Journal of Hydrology 585. PNNL-SA-152190. doi:10.1016/j.jhydrol.2020.124836Li X., N. Govind, C. Isborn, A.E. DePrince, and K.A. Lopata. 2020. Real-Time Time-Dependent Electronic Structure Theory. Chemical Reviews 120, no. 18:9951–9993. PNNL-SA-152325. doi:10.1021/acs.chemrev.0c00223Li Z., W. Niu, Z. Yang, A. Kara, Q. Wang, M. Wang, and M. Gu, et al. 2020. Boosting Alkaline Hydrogen Evolution: Dominating Role of Interior Modification in Surface Electrocatalysis. Energy & Environmental Science 13, no. 9:3110-3118. PNNL-SA-150276. doi:10.1039/D0EE01750GLi Z., Y. Jiang, Q. Yuan, J. Warneke, Z. Hu, Y. Yang, and H. Sun, et al. 2020. Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F). Physical Chemistry Chemical Physics 22, no. 14:7193-7200. PNNL-SA-151034. doi:10.1039/D0CP00700ELin B., A. Wang, Y. Ding, F. Gao, Y. Guo, W. Zhan, and Y. Guo, et al. 2020. Elimination of NO Pollutant in Semi-enclosed Spaces over Sodium-promoted Cobalt Oxyhydroxide (CoOOH) by Oxidation and Adsorption Mechanism. Applied Catalysis B: Environmental 279. PNNL-SA-149657. doi:10.1016/j.apcatb.2020.119404Lin F., Y. Chen, L. Zhang, D. Mei, L. Kovarik, B.J. Sudduth, and H. Wang, et al. 2020. Single-Facet Dominant Anatase TiO2 (101) and (001) Model Catalysts to Elucidate the Active Sites for Alkanol Dehydration. ACS Catalysis 10, no. 7:4268-4279. PNNL-SA-150163. doi:10.1021/acscatal.9b04654Ling F.T., J.E. Post, P.J. Heaney, C.M. Santelli, E.S. Ilton, W.D. Burgos, and A.W. Rose. 2020. A multi-method characterization of natural terrestrial birnessites. The American Mineralogist 105, no. 6:833-847. PNNL-SA-149385. doi:10.2138/am-2020-7303Liu J., B. Cai, L. Cui, and C. Chen. 2020. Peptoid-based hierarchically-structured biomimetic nanomaterials: synthesis, characterization and applications. Science China. Materials 63, no. 7:1099-1112. PNNL-SA-152798. doi:10.1007/s40843-020-1296-8Liu J., E. Jia, K.A. Stoerzinger, L. Wang, Y. Wang, Z. Yang, and D. Shen, et al. 2020. Dynamic Lattice Oxygen Participation on Perovskite LaNiO3 During Oxygen Evolution Reaction. Journal of Physical Chemistry C 124, no. 28:15386–15390. PNNL-SA-152668. doi:10.1021/acs.jpcc.0c04808Liu J., R.J. Cavagnaro, Z. Deng, Y. Shao, L. Kuo, M. Nguyen, and V. Glezakou. 2020. Renewable Ammonia as An Energy Fuel for Ocean Exploration and Transportation. Marine Technology Society Journal 54, no. 6:126-136. PNNL-SA-154458. doi:10.4031/MTSJ.54.6.12Liu L., D. Song, B. Jin, M.A. Sinnwell, J. Liu, J.J. De Yoreo, and M.L. Sushko. 2020. Role of solvent-surfactant duality of ionic liquids in directing two-dimensional particle assembly. Journal of Physical Chemistry C 124, no. 44:24215-2422. PNNL-SA-155329. doi:10.1021/acs.jpcc.0c07221Liu L., E. Nakouzi, M.L. Sushko, G.K. Schenter, C.J. Mundy, J. Chun, and J.J. De Yoreo. 2020. Connecting energetics to dynamics in particle growth by oriented attachment using real-time observations. Nature Communications 11, no. 1:1045. PNNL-SA-148131. doi:10.1038/s41467-020-14719-wLiu Z., Z. Zhang, Z. Wang, B. Jin, D. Li, J. Tao, and R. Tang, et al. 2020. Shape-preserving amorphous-to-crystalline transformation of CaCO3 revealed by in situ TEM. Proceedings of the National Academy of Sciences (PNAS) 117, no. 7:3397-3404. PNNL-SA-155767. doi:10.1073/pnas.1914813117Lopez-Ruiz J.A., Y. Qiu, E.M. Andrews, O.Y. Gutierrez-Tinoco, and J.D. Holladay. 2020. Electrocatalytic Valorization into H2 and Hydrocarbons of an Aqueous Stream Derived from Hydrothermal Liquefaction. Journal of Applied Electrochemistry 51, no. 1:107–118. PNNL-SA-152138. doi:10.1007/s10800-020-01452-xLoring J.S., E.D. Walter, D.W. Hoyt, and C.J. Thompson. 2020. Multimodal Instrument Platform for High-Pressure MAS-NMR and IR Spectroscopic Interrogation Richland, WA: Pacific Northwest National Laboratory. PNNL-30427Lu J., D. Cantu Cantu, M. Nguyen, J. Li, V. Glezakou, and R.J. Rousseau. 2020. Correction to Norm-conserving pseudopotentials and basis sets to explore Lanthanide chemistry in complex environments. Journal of Chemical Theory and Computation 16, no. 7:4754. PNNL-SA-153753. doi:10.1021/acs.jctc.0c00553Lu L., A. Wildman, A.J. Jenkins, L. Young, A.E. Clark, and X. Li. 2020. The "Hole Story in Ionized Water from the Perspective of Ehrenfest Dynamics." The Journal of Physical Chemistry Letters 11, no. 22:9946–9951. PNNL-SA-157235. doi:10.1021/acs.jpclett.0c02987Lucero J., J.B. Jasinski, M. Song, D. Li, L. Liu, J. Liu, and J.J. De Yoreo, et al. 2020. Synthesis of porous organic cage CC3 via solvent modulated evaporation. Inorganica Chimica Acta 501. PNNL-SA-155960. doi:10.1016/j.ica.2019.119312Lukoyanov D., Z. Yang, D.R. Dean, L.C. Seefeldt, S. Raugei, and B. Hoffman. 2020. Electron Redistribution within the Nitrogenase Active Site FeMo-cofactor During Reductive Elimination of H2 to Achieve N=N Triple-Bond Activation. Journal of the American Chemical Society 142, no. 52:21679-21690. PNNL-SA-154488. doi:10.1021/jacs.0c07914Luo L., S. Chen, Q. Xu, Y. He, Z. Dong, L. Zhang, and J. Zhu, et al. 2020. Dynamic Atom Clusters on AuCu Nanoparticle Surface During CO Oxidation. Journal of the American Chemical Society 142, no. 8:4022-4027. PNNL-SA-150963. doi:10.1021/jacs.9b13901Ma Y., X. Wu, L. Liu, L. Cao, R. Ran, Z. Si, and F. Gao, et al. 2020. Critical roles of Cu(OH)2 in low-temperature moisture-induced degradation of Cu-SAPO-34 SCR catalyst: Correlating reversible and irreversible deactivation. Applied Catalysis B: Environmental 278. PNNL-SA-150210. Manandhar S., A.K. Battu, A. Devaraj, V. Shutthanandan, S. Thevuthasan, and C.V. Ramana. 2020. Rapid Response High Temperature Oxygen Sensor Based on Titanium Doped Gallium Oxide. Scientific Reports 10, no. 1:Article No. 178. PNNL-SA-134484. doi:10.1038/s41598-019-54136-8Manookian B., E.D. Hernandez, M.D. Baer, C.J. Mundy, F.C. Jentoft, and S.M. Auerbach. 2020. Experimental and DFT Calculated IR Spectra of Guests in Zeolites: Acyclic Olefins and Host-Guest Interactions. Journal of Physical Chemistry C 124, no. 19:10561–10572. PNNL-SA-151187. doi:10.1021/acs.jpcc.0c01225Martinez Baez E., R. Feng, C.I. Pearce, G.K. Schenter, and A.E. Clark. 2020. AI-27 NMR chemical shift of Al(OH)4- calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems. Journal of Chemical Physics 152, no. 13:Article No. 134303. PNNL-SA-150302. doi:10.1063/1.5144294Materna K.L., N. Lalaoui, J.A. Laureanti, A.P. Walsh, B.P. Rimgard, R. Lomoth, and A. Thapper, et al. 2020. Using Surface Amide Couplings to Assemble Photocathodes for Solar Fuel Production Applications. ACS Applied Materials & Interfaces 12, no. 4:4501-4509. PNNL-SA-140674. doi:10.1021/acsami.9b19003McCarroll I.E., P. Bagot, A. Devaraj, D.E. Perea, and J. Cairney. 2020. New frontiers in atom probe tomography: a review of research enabled by cryo and/or vacuum transfer systems. Materials Today Advances 7. PNNL-SA-153475. doi:10.1016/j.mtadv.2020.100090Mcneill A.S., B. Dallas, J. Eiler, E.J. Bylaska, and D.A. Dixon. 2020. Reaction Energetics and 13C Fractionation of Alanine Transamination in the Aqueous and Gas Phase. Journal of Physical Chemistry A 124, no. 10:2077-2089. PNNL-SA-150162. doi:10.1021/acs.jpca.9b11783Mcneill A.S., C. Zhan, A.M. Appel, D.M. Stanbury, and D.A. Dixon. 2020. The H•/H- Redox Couple and Absolute Hydration Energy of H-. Journal of Physical Chemistry A 124, no. 29:6084-6095. PNNL-SA-153024. doi:10.1021/acs.jpca.0c03833Meola J., R. Bedford, K. Dewitt, T.J. Johnson, and C.A. Kendziora. 2020. Special Section Guest Editorial: Active Spectroscopy. Optical Engineering 59, no. 9:Article No. 092001. PNNL-SA-155217. doi:10.1117/1.OE.59.9.092001Mergelsberg S.T., J.J. De Yoreo, Q. Miller, F.M. Michel, R. Ulrich, P.M. Dove, and P.M. Dove. 2020. Metastable solubility and local structure of amorphous calcium carbonate (ACC). Geochimica et Cosmochimica Acta 289. PNNL-SA-160781. doi:10.1016/j.gca.2020.06.030Mergelsberg S.T., S.N. Kerisit, E.S. Ilton, O. Qafoku, C.J. Thompson, and J.S. Loring. 2020. Low Temperature and Limited Water Activity Reveal a Pathway to Magnesite via Amorphous Magnesium Carbonate. Chemical Communications 56, no. 81:12154-12157. PNNL-SA-154304. doi:10.1039/D0CC04907GMetcalf M., N.P. Bauman, K. Kowalski, and W.A. De Jong. 2020. Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach. Journal of Chemical Theory and Computation 16, no. 10:6165–6175. PNNL-SA-152653. doi:10.1021/acs.jctc.0c00421Miller Q., J. Kaszuba, S.N. Kerisit, H.T. Schaef, M.E. Bowden, B.P. McGrail, and K.M. Rosso. 2020. Emerging Investigator Series: Ion Diffusivities in Nanoconfined Interfacial Water Films Contribute to Mineral Carbonation Thresholds. Environmental Science Nano 7, no. 4:1068-1081. PNNL-SA-149770. doi:10.1039/c9en01382bMoore R.C., C.I. Pearce, J.W. Morad, S. Chatterjee, T.G. Levitskaia, R.M. Asmussen, and A.R. Lawter, et al. 2020. Iodine Immobilization by Materials through Sorption and Redox-Driven Processes: A Literature Review. Science of the Total Environment 716. PNNL-SA-138461. doi:10.1016/j.scitotenv.2019.06.166Mu L., Z. Yang, L. Tao, C.K. Waters, Z. Xu, L. Li, and S. Sainio, et al. 2020. The sensitive surface chemistry of Co-free, Ni-rich layered oxides: identifying experimental conditions that influence characterization results. Journal of Materials Chemistry A 8, no. 34:17487-17497. PNNL-SA-153847. doi:10.1039/D0TA06375DMyers T.L., T.A. Blake, M.O. Yokosuk, G. Fortin, and T.J. Johnson. 2020. Improved Infrared Optical Constants from Pressed Pellets: II. Ellipsometric n and k Values for Ammonium Sulfate with Variability Analysis. Applied Spectroscopy 74, no. 8:868-882. PNNL-SA-150960. doi:10.1177/0003702820928358Nascimento da Silva D.R., Y. Zhang, U. Bergmann, and N. Govind. 2020. Near-edge X-ray absorption fine structure spectroscopy of heteroatomic core-hole states as a probe for nearly indistinguishable chemical environments. The Journal of Physical Chemistry Letters 11, no. 2:556-561. PNNL-SA-149590. doi:10.1021/acs.jpclett.9b03500Nayyar I.H., B. Ginovska, A.J. Karkamkar, T. Gennett, and S. Autrey. 2020. Physi-sorption of H2 on pure and boron-doped graphene monolayers: A dispersion-corrected DFT study. C: Journal of Carbon Research 6, no. 1:Article No. 15. PNNL-SA-147004. doi:10.3390/c6010015Neeway J.J., B. Parruzot, J.F. Bonnett, J. Reiser, S.N. Kerisit, J.V. Ryan, and J.V. Crum. 2020. Acceleration of Glass Alteration Rates Induced by Zeolite Seeds at Controlled pH. Applied Geochemistry 113. PNNL-SA-148595. doi:10.1016/j.apgeochem.2019.104515Nelson N.C., and J. Szanyi. 2020. Heterolytic hydrogen activation: Understanding support effects in water-gas shift, hydrodeoxygenation, and CO oxidation catalysis. ACS Catalysis 10, no. 10:5663-5671. PNNL-SA-148219. doi:10.1021/acscatal.0c01059Nguyen M., S.A. Akhade, D. Cantu Cantu, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111). Catalysis Today 350, no. SI:39-46. PNNL-SA-139315. doi:10.1016/j.cattod.2019.05.067Nibler J.W., B.A. Erickson, C.S. Brauer, T. Masiello, and T.A. Blake. 2020. Analysis of several high-resolution infrared bands of perdeutero-spiropentane, C5D8. Journal of Molecular Spectroscopy 372. PNNL-SA-155610. doi:10.1016/j.jms.2020.111350Nichols D., J. Lee, H. Amari, A.J. Stevens, B.L. Mehdi, and N.D. Browning. 2020. Minimising damage in high resolution scanning transmission electron microscope images of nanoscale structures and processes. Nanoscale 12, no. 41:21248-21254. PNNL-SA-161726. doi:10.1039/D0NR04589FO'Callahan B.T., A. Bhattarai, Z. Schultz, and P.Z. El-Khoury. 2020. Power-Dependent Dual Analyte Tip-Enhanced Raman Spectral Imaging. Journal of Physical Chemistry C 124, no. 28:15454-15459. PNNL-SA-153512. doi:10.1021/acs.jpcc.0c05396O'Callahan B.T., K. Park, I.V. Novikova, T. Jian, C. Chen, E.A. Muller, and P.Z. El-Khoury, et al. 2020. In liquid infrared scattering scanning near-field optical microscopy for chemical and biological nanoimaging. Nano Letters 20, no. 6:4497-4504. PNNL-SA-152805. doi:10.1021/acs.nanolett.0c01291Orellana W.D., S.L. Stephens, S.E. Novick, S.A. Cooke, C.S. Brauer, and T.A. Blake. 2020. A Study of the Conformational Isomerism of n-Propyl Nitrate by Microwave Spectroscopy. Journal of Molecular Spectroscopy 374. PNNL-SA-153497. doi:10.1016/j.jms.2020.111376Owczarek S., S.M. Lambeets, R. Bryl, C. Barroo, O. Croquet, L. Markowski, and T. Visart De Bocarmé. 2020. Oxygen Adsorption, Subsurface Oxygen Layer Formation and Reaction with Hydrogen on Surfaces of a Pt-Rh Alloy Nanocrystal. Topics in Catalysis 63. PNNL-SA-153157. doi:10.1007/s11244-020-01394-wPan L., A. Grutter, P. Zhang, X. Che, T. Nozaki, A. Stern, and M. Street, et al. 2020. Observation of Quantum Anomalous Hall Effect and Exchange Interaction in Topological Insulator/Antiferromagnet Heterostructure. Advanced Materials 32, no. 34:2001460. PNNL-SA-162039. doi:10.1002/adma.202001460Parent L.R., M. Vratsanos, B. Jin, J.J. De Yoreo, and N.C. Gianneschi. 2020. Chemical and physical transformations of carbon-based nanomaterials observed by liquid phase transmission electron microscopy. MRS Bulletin 45, no. 9:727-737. PNNL-SA-155469. doi:10.1557/mrs.2020.224Pavosevic F., Z. Tao, T. Culpitt, L. Zhao, X. Li, and S. Hammes-Schiffer. 2020. Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations. The Journal of Physical Chemistry Letters 11, no. 15:6435-6442. PNNL-SA-158414. doi:10.1021/acs.jpclett.0c01891Pearce C.I., R.C. Moore, J.W. Morad, R.M. Asmussen, S. Chatterjee, A.R. Lawter, and T.G. Levitskaia, et al. 2020. Technetium Immobilization by Materials through Sorption and Redox-Driven Processes: A Literature Review. Science of the Total Environment 716. PNNL-SA-138464. doi:10.1016/j.scitotenv.2019.06.195Pegis M.L., J.A. Roberts, D.J. Wasylenko, E.A. Mader, A.M. Appel, and J.M. Mayer. 2020. Correction to 'Standard Reduction Potentials for Oxygen and Carbon Dioxide Couples in Acetonitrile and N,N-Dimethylformamide'. Inorganic Chemistry 59, no. 12:8638. PNNL-SA-153221. doi:10.1021/acs.inorgchem.0c01435Peng B., K. Kowalski, A.R. Panyala, and S. Krishnamoorthy. 2020. Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments. Journal of Chemical Physics 152, no. 1:Article No. 011101. PNNL-SA-148915. doi:10.1063/1.5138658Peng B., K.G. Rappe, Y. Cui, F. Gao, J. Szanyi, M.J. Olszta, and E.D. Walter, et al. 2020. Enhancement of high-temperature selectivity on Cu-SSZ-13 towards NH3-SCR reaction from highly dispersed ZrO2. Applied Catalysis B: Environmental 263. PNNL-SA-146190. doi:10.1016/j.apcatb.2019.118359Pereira Hernandez X., A. DelaRiva, V. Muravev, D. Kunwar, H. Xiong, B.J. Sudduth, and M.H. Engelhard, et al. 2020. Reply to: "Pitfalls in identifying active catalyst species". Nature Communications 11. PNNL-SA-156008. doi:10.1038/s41467-020-18193-2Phillips M.C., T.L. Myers, T.J. Johnson, and D. Weise. 2020. In-situ measurement of pyrolysis and combustion gases from biomass burning using swept wavelength external cavity quantum cascade lasers. Optics Express 28, no. 6:8680-8700. PNNL-SA-150086. doi:10.1364/OE.386072Placencia-Gomez R.E., S.N. Kerisit, H.S. Mehta, O. Qafoku, C.J. Thompson, T.R. Graham, and E.S. Ilton, et al. 2020. Critical Water Coverage during Forsterite Carbonation in Thin Water Films: Activating Dissolution and Mass Transport. Environmental Science & Technology 54, no. 11:6888–6899. PNNL-SA-151291. doi:10.1021/acs.est.0c00897Polino D., E. Grifoni, R.J. Rousseau, M. Parrinello, and V. Glezakou. 2020. How collective phenomena impact CO2 reactivity and speciation in different media. Journal of Physical Chemistry A 124, no. 20:3963–3975. PNNL-SA-152402. doi:10.1021/acs.jpca.9b11744Pope D.J., A.E. Clark, K.M. Rosso, and M.P. Prange. 2020. Rethinking the Magnetic Properties of Lepidocrocite: A Density Functional Theory and Cluster Expansion Study. Journal of Applied Physics 128, no. 10:Article No. 103906. PNNL-SA-151728. doi:10.1063/5.0009300Poulter B.I., E. Biasin, C.E. Liekhus-Schmaltz, C. Arrell, S. Augustin, C. Cirelli, and A. Cordones-Hahn, et al. 2020. Ultrafast Charge Transfer and Electron Delocalization in a Cyanide-Bridged Ru-Ru Dimer Investigated with Femtosecond Transient X-Ray and IR Spectroscopies. In International Conference on Ultrafast Phenomena, November 16-19, 2020, Washington, DC. OSA Technical Digest, Paper No. Th1A.4. Washington, District Of Columbia:Optical Society of America. PNNL-SA-155150. doi:10.1364/UP.2020.Th1A.4Pouvreau M., E. Martinez-Baez, M. Dembowski, C.I. Pearce, G.K. Schenter, K.M. Rosso, and A.E. Clark. 2020. Mechanisms of Al3+ dimerization in alkaline solutions. Inorganic Chemistry 59, no. 24:18181–18189. PNNL-SA-157574. doi:10.1021/acs.inorgchem.0c02660Prange M.P., D.J. Pope, and K.M. Rosso. 2020. Electronic and Vibrational Contributions to the Bulk Stabilities of Trivalent 3d Transition Metal Oxyhydroxides from Electronic Structure Calculations. Journal of Physical Chemistry C 124, no. 13:7500-7510. PNNL-SA-150354. doi:10.1021/acs.jpcc.9b12057Prange M.P., N. Govind, and S.N. Kerisit. 2020. Ab initio calculations of the rate of carrier trapping and release at dopant sites in NaI: Tl beyond the harmonic approximation. Physical Review B 101, no. 2:Article No. 024304. PNNL-SA-145002. doi:10.1103/PhysRevB.101.024304Primera-Pedrozo O.M., C.G. Fraga, A.S. Breton-Vega, M.M. Zumbach, B.P. Wilkins, N.S. Mirjankar, and Z.C. Kennedy. 2020. Sorption and Desorption Study of a Nerve-Agent Simulant from Office Materials for Forensic Applications. Forensic Chemistry 20. PNNL-SA-152545. doi:10.1016/j.forc.2020.100260Prodinger S., and M.A. Derewinski. 2020. Recent Progress to Understand and Improve Zeolite Stability in the Aqueous Medium. Petroleum Chemistry 60, no. 4:420-436. PNNL-SA-166924. doi:10.1134/S0965544121090176Qafoku O., L. Kovarik, M.E. Bowden, E. Nakouzi, A. Sheng, J. Liu, and C.I. Pearce, et al. 2020. Nanoscale Observations of Fe(II)-Induced Ferrihydrite Transformation. Environmental Science Nano 7, no. 10:2953-2967. PNNL-SA-155340. doi:10.1039/D0EN00730GQin Z., G. Hou, Z. Yang, M. Valiev, and X. Wang. 2020. Distonic radical anion species in cysteine oxidation processes. Physical Chemistry Chemical Physics 22, no. 31:17554-17558. PNNL-SA-152315. doi:10.1039/D0CP02165BQiu Y., J.A. Lopez-Ruiz, U. Sanyal, E.M. Andrews, O.Y. Gutierrez-Tinoco, and J.D. Holladay. 2020. Anodic electrocatalytic conversion of carboxylic acids on thin films of RuO2, IrO2, and Pt. Applied Catalysis B: Environmental 277. PNNL-SA-153956. doi:10.1016/j.apcatb.2020.119277Rehr J.J., F.D. Vila, J.J. Kas, N. Hirshberg, K. Kowalski, and B. Peng. 2020. Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra. The Journal of Chemical Physics 152, no. 17:Article No. 174113. PNNL-SA-151280. doi:10.1063/5.0004865Ren P., B. Wang, S. Hu, and D. Li. 2020. Ion Redistributions at Interfaces Facilitate Nucleation and Growth of Branched Ag3PO4 Polypods. Materials Letters 272. PNNL-SA-148920. doi:10.1016/j.matlet.2020.127848Ren P., M. Song, J. Lee, D. Zhang, and D. Li. 2020. Nucleation and growth of PbSeO3, Pb3(CO3)2(OH)2, and Se on the PbSe surfaces by Decomposing PbSe in Water. Inorganic Chemistry Communications 118. PNNL-SA-149145. doi:10.1016/j.inoche.2020.107989Riley B.J., S. Chong, W. Kuang, T. Varga, A.S. Helal, M. Galanek, and J. Li, et al. 2020. Metal-Organic Framework-Polyacrylonitrile Composite Beads for Xenon Capture. ACS Applied Materials & Interfaces 12, no. 40:45342–45350. PNNL-SA-154134. doi:10.1021/acsami.0c13717Rod K.A., C.A. Fernandez, M. Nguyen, J.B. Gardiner, N.J. Huerta, V. Glezakou, and T. Varga, et al. 2020. Polymer-cement composites with adhesion and re-adhesion (healing) to casing capability for geothermal wellbore applications. Cement and Concrete Composites 107. PNNL-SA-140589. doi:10.1016/j.cemconcomp.2019.103490Rod K.A., C.A. Fernandez, P.K. Koech, G.L. Dai, M. Correa, N.J. Huerta, and S.D. Burton, et al. 2020. Self-Repairing Polymer-Modified Cements for High Temperature Geothermal and Fossil Energy Applications. Geothermics 85. PNNL-SA-140314. doi:10.1016/j.geothermics.2019.101790Rod K.A., K.F. Patel, S. Kumar, E. Cantando, W. Leng, R.K. Kukkadapu, and O. Qafoku, et al. 2020. Dispersible Colloid Facilitated Release of Organic Carbon From Two Contrasting Riparian Sediments. Frontiers in Water 2. PNNL-SA-160357. doi:10.3389/frwa.2020.560707Rod K.A., P. Smith, W. Leng, S.M. Colby, R.K. Kukkadapu, M.E. Bowden, and O. Qafoku, et al. 2020. Water-dispersible nanocolloids and higher temperatures promote the release of carbon from riparian soil. Vadose Zone Journal 19, no. 1:Article No. e20077. PNNL-SA-156976. doi:10.1002/vzj2.20077Rodriguez Perez I.A., L. Zhang, J. Wrogemann, D.M. Driscoll, M.L. Sushko, K. Han, and J.L. Fulton, et al. 2020. Enabling Natural Graphite in High-Voltage Aqueous Graphite || Zn Metal Dual-Ion Batteries. Advanced Energy Materials 10, no. 41:2001256. PNNL-SA-150985. doi:10.1002/aenm.202001256Rohdenburg M., Z. Yang, P. Su, E. Bernhardt, Q. Yuan, E. Apra, and S. Grabowsky, et al. 2020. Properties of gaseous closo-[B6X6]2- dianions (X = Cl, Br, I). Physical Chemistry Chemical Physics 22, no. 31:17713-17724. PNNL-SA-153172. doi:10.1039/D0CP02581JRosso K.M. 2020. Electron Transfer Reactions at the Nexus of Water, Minerals, and Contaminant Metals. Actinide Research Quarterly 2020, no. Second Quarter:37-40. PNNL-SA-156218. Rousseau R.J., V. Glezakou, and A. Selloni. 2020. Theoretical insights into the surface physics and chemistry of redox-active oxides. Nature Reviews Materials 5, no. 6:460–475. PNNL-SA-148610. doi:10.1038/s41578-020-0198-9Roy S., G.K. Schenter, J.A. Napoli, M.D. Baer, T.E. Markland, and C.J. Mundy. 2020. Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory. Journal of Physical Chemistry B 124, no. 27:5665-5675. PNNL-SA-153399. doi:10.1021/acs.jpcb.0c02649Sabale S.R., D. Barpaga, J. Yao, L. Kovarik, Z. Zhu, S. Chatterjee, and B.P. McGrail, et al. 2020. Understanding Time Dependence on Zinc Metal-Organic Framework Growth Using In Situ Liquid Secondary Ion Mass Spectrometry. ACS Applied Materials & Interfaces 12, no. 4:5090-5098. PNNL-SA-148177. doi:10.1021/acsami.9b19991Sampath J., S. Alamdari, and J. Pfaendtner. 2020. Closing the Gap Between Modeling and Experiments in the Self-assembly of Biomolecules at Interfaces and in Solution. Chemistry of Materials 32, no. 19:8043–8059. PNNL-SA-153699. doi:10.1021/acs.chemmater.0c01891Sams R.L., and T.A. Blake. 2020. Ro-vibrational Spectroscopy of 2,5-Norbornadiene between 400 and 850 cm-1. Journal of Molecular Spectroscopy 373. PNNL-SA-153806. doi:10.1016/j.jms.2020.111354Sand K.K., S. Jelavic, S. Dobberschutz, P. Ashby, M.J. Marshall, K. Dideriksen, and S.L. Stipp, et al. 2020. Mechanistic insight into biopolymer induced iron oxide mineralization through quantification of molecular bonding. Nanoscale Advances 2, no. 8:3323-3333. PNNL-SA-129943. doi:10.1039/d0na00138dSaslow S.A., C.I. Pearce, M.E. Bowden, W.W. Lukens, D. Kim, A.A. Kruger, and W. Um. 2020. Kinetics of Co-Mingled 99Tc and Cr Removal During Mineral Transformation of Ferrous Hydroxide. ACS Earth and Space Chemistry 4, no. 2:218-228. PNNL-SA-147021. doi:10.1021/acsearthspacechem.9b00277Sassi M., A. Devaraj, S.R. Spurgeon, B.E. Matthews, and D.J. Senor. 2020. First Principles Modeling of Tritium Trapping in gamma-LiAlO2 Nanovoids Richland, WA: Pacific Northwest National Laboratory. PNNL-30529Sassi M., A.M. Ritzmann, and N.J. Henson. 2020. Consequences of 131I transmutation in gas phase radioiodine molecules and adsorbed on graphite surface. Journal of Physical Chemistry C 124, no. 39:21461–21466. PNNL-SA-153560. doi:10.1021/acs.jpcc.0c05928Sassi M., E.D. Walter, O. Qafoku, K.M. Rosso, and Z. Wang. 2020. Radiation-induced interfacial hydroxyl transformation on boehmite and gibbsite basal surfaces. Journal of Physical Chemistry C 124, no. 40:22185-22191. PNNL-SA-153541. doi:10.1021/acs.jpcc.0c06844Sassi M., Z. Wang, E.D. Walter, X. Zhang, H. Zhang, X.S. Li, and A. Tuladhar, et al. 2020. Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates. Journal of Physical Chemistry C 124, no. 9:5275-5285. PNNL-SA-149815. doi:10.1021/acs.jpcc.0c00659Scafetta M., T.C. Kaspar, M.E. Bowden, S.R. Spurgeon, B.E. Matthews, and S.A. Chambers. 2020. Reversible Oxidation Quantified by Optical Properties in Epitaxial Fe2CrO4+d Films on (001) MgAl2O4. ACS Omega 5, no. 7:3240-3249. PNNL-SA-143728. doi:10.1021/acsomega.9b03299Scher J.A., N. Govind, and A. Chakraborty. 2020. Evidence of Skewness and Sub-Gaussian Character in Temperature-Dependent Distributions of One Million Electronic Excitation Energies in PbS Quantum Dots. The Journal of Physical Chemistry Letters 11, no. 3:986-992. PNNL-SA-148916. doi:10.1021/acs.jpclett.9b03103Schneemann A., L.F. Wan, A.S. Lipton, Y. Liu, J.L. Snider, A.A. Baker, and J.D. Sugar, et al. 2020. Nanoconfinement of Molecular Magnesium Borohydride Captured in a Bipyridine-Functionalized Metal-Organic Framework. ACS Nano 14, no. 8:10294-10304. PNNL-SA-150123. doi:10.1021/acsnano.0c03764Schwantes J.M., E.M. Hanson, J.D. Bohlke, J.R. Cartwright, R.A. Clark, J.F. Corbey, and M.D. Engelmann, et al. 2020. Summary of Forensic Examinations in Support of Breach Sealed Source Event at Harborview Medical Facility on 2 May 2019 Richland, WA: Pacific Northwest National Laboratory. Summary of Forensic Examinations in Support of Breach Sealed Source Event at Harborview Medical Facility on 2 May 2019Sergentu D., G. Kent, S. Staun, X. Yu, H.M. Cho, J. Autschbach, and T.W. Hayton. 2020. Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy. Inorganic Chemistry 59, no. 14:10138–10145. PNNL-SA-153043. doi:10.1021/acs.inorgchem.0c01263Servis M.J., A.P. Mccue, A.J. Casella, and A.E. Clark. 2020. The role of surfactant force field on the properties of liquid/liquid interfaces. Fluid Phase Equilibria 511. PNNL-SA-148234. doi:10.1016/j.fluid.2020.112497Servis M.J., E. Martinez Baez, and A.E. Clark. 2020. Hierarchical Phenomena in Multicomponent Liquids: Simulation Methods, Analysis, Chemistry. Physical Chemistry Chemical Physics 22, no. 18:9850-9874. PNNL-SA-150460. doi:10.1039/D0CP00164CShaheen S., K.F. Barrett, S. Subramanian, S.L. Arnold, J.A. Laureanti, P.J. Myler, and W.C. Van Voorhis, et al. 2020. Solution structure for an Encephalitozoon cuniculi adrenodoxin-like protein in the oxidized state. Protein Science 29, no. 3:809-817. PNNL-SA-150252. doi:10.1002/pro.3818Shaw W.J., B.J. Tarasevich, G.W. Buchko, R.M. Jayasinha Arachchige, and S.D. Burton. 2020. Controls of Nature: Secondary, tertiary, and quaternary structure of the enamel protein amelogenin in solution and on hydroxyapatite. Journal of Structural Biology 212, no. 3:Article No. 107630. PNNL-SA-153314. doi:10.1016/j.jsb.2020.107630Sheng A., J. Liu, X. Li, L. Luo, Y. Ding, C. Chen, and X. Zhang, et al. 2020. Labile Fe(III) supersaturation controls nucleation and properties of product phases from Fe(II)-catalyzed ferrihydrite transformation. Geochimica et Cosmochimica Acta 309. PNNL-SA-166560. doi:10.1016/j.gca.2021.06.027Sheng A., X. Li, Y. Arai, Y. Ding, K.M. Rosso, and J. Liu. 2020. Citrate Controls Fe(II)-Catalyzed Transformation of Ferrihydrite by Complexation of the Labile Fe(III) Intermediate. Environmental Science & Technology 54, no. 12:7309–7319. PNNL-SA-151513. doi:10.1021/acs.est.0c00996Shi L., S. Bak, Z. Shadike, C. Wang, C. Niu, P. Northrup, and H. Lee, et al. 2020. Reaction Heterogeneity in Practical High-Energy Lithium-Sulfur Pouch Cells. Energy & Environmental Science 13, no. 10:3620-3632. PNNL-SA-150932. doi:10.1039/D0EE02088EShin Y., K. Han, B.W. Arey, and G.T. Bonheyo. 2020. Cotton fiber-based sorbents for treating crude oil spills. ACS Omega 5, no. 23:13894–13901. PNNL-SA-150455. doi:10.1021/acsomega.0c01290Simonnin P., M. Sassi, B. Gilbert, L. Charlet, and K.M. Rosso. 2020. Phase Transition and Liquid-like Superionic Conduction in Ag2S. Journal of Physical Chemistry C 124, no. 18:10150-10158. PNNL-SA-152823. doi:10.1021/acs.jpcc.0c00260Singh N., U. Sanyal, G.M. Ruehl, K.A. Stoerzinger, O.Y. Gutierrez-Tinoco, D.M. Camaioni, and J.L. Fulton, et al. 2020. Aqueous phase catalytic and electrocatalytic hydrogenation of phenol and benzaldehyde over platinum group metals. Journal of Catalysis 382. PNNL-SA-150490. doi:10.1016/j.jcat.2019.12.034Sinnwell M.A., Q. Miller, L. Liu, J. Tao, M.E. Bowden, L. Kovarik, and D. Barpaga, et al. 2020. Kinetics and Mechanisms of ZnO to ZIF-8 Transformations in Supercritical CO2 Revealed by in situ X-ray Diffraction. ChemSusChem 13, no. 10:2602-2612. PNNL-SA-149718. doi:10.1002/cssc.202000434Sinnwell M.A., Q. Miller, L. Palys, D. Barpaga, L. Liu, M.E. Bowden, and Y. Han, et al. 2020. Molecular Intermediate in the Directed Formation of a Zeolitic Metal-Organic Framework. Journal of the American Chemical Society 142, no. 41:17598–17606. PNNL-SA-154537. doi:10.1021/jacs.0c07862Sloan-Dennison1 S., C. Zoltowski, P.Z. El-Khoury, and Z. Schultz. 2020. Surface Enhanced Raman Scattering Selectivity in Proteins Arises from Electron Capture and Resonant Enhancement of Radical Species. Journal of Physical Chemistry C 124, no. 17:9548-9558. PNNL-SA-150358. doi:10.1021/acs.jpcc.0c01436Sobieraj D., J.S. Wrobel, T. Rygier, K.J. Kurzydlowski, O. El-Atwani, A. Devaraj, and E. Martinez Saez, et al. 2020. Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study. Physical Chemistry Chemical Physics 22, no. 41:23929-23951. PNNL-SA-161182. doi:10.1039/D0CP03764HSong H., S.A. Fischer, Y. Zhang, C. Cramer, S. Mukamel, N. Govind, and S. Tretiak. 2020. First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem. Journal of Chemical Theory and Computation 16, no. 10:6418–6427. PNNL-SA-152225. doi:10.1021/acs.jctc.0c00295Song J., K. Wang, J. Zheng, M.H. Engelhard, B. Xiao, E. Hu, and Z. Zhu, et al. 2020. Controlling Surface Phase Transition and Chemical Reactivity of O3-Layered Metal Oxide Cathodes for High-Performance Na-ion Batteries. ACS Energy Letters 5, no. 6:1718-1725. PNNL-SA-141318. doi:10.1021/acsenergylett.0c00700Song M., G. Zhou, N. Lu, J. Lee, E. Nakouzi, H. Wang, and D. Li. 2020. Oriented Attachment Induces Fivefold Twins by Forming and Decomposing High-Energy Grain Boundaries. Science 367, no. 6473:40-45. PNNL-SA-149217. doi:10.1126/science.aax6511Song M., Y. Zhang, J. Chun, S. Hu, M. Tang, and D. Li. 2020. Effects of Catalyst Droplets on Wire Growth and the resulting Branched Structures during VLS Growth. Nanoscale 12, no. 14:7538-7543. PNNL-SA-148368. doi:10.1039/C9NR10695BSong M., Z. Lu, and D. Li. 2020. Phase Transformations among TiO2 Polymorphs. Nanoscale 12, no. 45:23183-23190. PNNL-SA-155296. doi:10.1039/D0NR06226JSoni V., B. Gwalani, T. Alam, S. Dasari, Y. Zheng, O.N. Senkov, and D. Miracle, et al. 2020. Phase Inversion in a Two-phase, BCC+B2, Refractory High Entropy Alloy. Acta Materialia 185. PNNL-SA-147457. doi:10.1016/j.actamat.2019.12.004Spurgeon S.R., T.C. Kaspar, V. Shutthanandan, J. Gigax, L. Shao, and M. Sassi. 2020. Asymmetric Lattice Disorder Induced at Oxide Interfaces. Advanced Materials Interfaces 7, no. 8:Article No. 1901944. PNNL-SA-148989. doi:10.1002/admi.201901944Stoerzinger K.A., L. Wang, H. Su, K. Lee, E.J. Crumlin, and Y. Du. 2020. Influence of strain on SrFeO3-d oxidation, reduction, and water dissociation: Insights from ambient pressure X-ray photoelectron spectroscopy. Applied Surface Science 527. PNNL-SA-152444. doi:10.1016/j.apsusc.2020.146919Subramaniam S., M.F. Guo, T. Bathena, M.J. Gray, X. Zhang, A.I. Martinez, and L. Kovarik, et al. 2020. Direct Catalytic Conversion of Ethanol to C5+ Ketones: Role of Pd-Zn Alloy on Catalytic Activity and Stability. Angewandte Chemie International Edition 59, no. 34:14550-14557. PNNL-SA-148910. doi:10.1002/anie.202005256Sushko M.L. 2020. Theoretical insight into thermodynamics of particle-based crystallization. In Crystallization via Non-Classical Pathways Volume 1: Nucleation, Assembly, Observation & Application. ACS Symposium Series, edited by X. Zhang. 97-114. Washington, District Of Columbia:American Chemical Society. PNNL-SA-152645. doi:10.1021/bk-2020-1358.ch005Sushko P.V., and S.A. Chambers. 2020. Extracting band edge profiles at semiconductor heterostructures from hard-x-ray core-level photoelectron spectra. Scientific Reports 10. PNNL-SA-145389. doi:10.1038/s41598-020-69658-9Szecsody J.E., H.P. Emerson, C.I. Pearce, B.N. Gartman, C.T. Resch, and S. Di Pietro. 2020. In situ reductive dissolution to remove Iodine-129 from aquifer sediments. Journal of Environmental Radioactivity 216. PNNL-SA-142245. doi:10.1016/j.jenvrad.2020.106182Tao J., M. Lee, M.L. Sushko, J.J. De Yoreo, J. Liu, Z. Zhang, and D. Banerjee, et al. 2020. Controlling Metal–Organic Framework/ZnO heterostructure kinetics through selective ligand binding to ZnO surface steps. Chemistry of Materials 32, no. 15:6666–6675. PNNL-SA-153263. doi:10.1021/acs.chemmater.0c02123Taylor S.E., C.I. Pearce, I. Chowdhury, L. Kovarik, I.I. Leavy, S.R. Baum, and A.I. Bary, et al. 2020. Long-term Accumulation, Depth Distribution, and Speciation of Silver Nanoparticles in Biosolids-Amended Soils. Journal of Environmental Quality 49, no. 6:1679-1689. PNNL-SA-153952. doi:10.1002/jeq2.20156Thallapally P.K., J. Liu, M.A. Sinnwell, and R.K. Motkuri. 2020. Noble Gas Separation using Metal Organic Frameworks at Low Temperature. In GLOBAL 2019 - International Nuclear Fuel Cycle Conference and TOP FUEL 2019 - Light Water Reactor Fuel Performance Conference, September 22-27, 2019, Seattle, WA. La Grange Park, Illinois:American Nuclear Society. PNNL-SA-146852. Tian C., W. Li, Y. Lin, Z. Yang, L. Wang, Y. Du, and H.Y. Xiao, et al. 2020. Electronic Structure, Optical Properties, and Photoelectrochemical Activity of Sn-Doped Fe2O3 Thin Films. Journal of Physical Chemistry C 124, no. 23:12548-12558. PNNL-SA-151625. doi:10.1021/acs.jpcc.0c02875Torralba-Sanchez T.L., E.J. Bylaska, A. Salter-Blanc, A. Salter-Blanc, D.E. Meisenheimer, M.A. Lyon, and P.G. Tratnyek. 2020. Reduction of 1,2,3-Trichloropropane (TCP): Pathways and Mechanisms from Computational Chemistry Calculations. Environmental Science: Processes & Impacts 22, no. 3:606-616. PNNL-SA-149824. doi:10.1039/c9em00557aTran B.L., B.D. Neisen, A.L. Speelman, B. Gunasekara, E.S. Wiedner, and R.M. Bullock. 2020. Mechanistic Studies on the Insertion of Carbonyl Substrates into Cu-H: Different Rate-Limiting Steps as a Function of Electrophilicity. Angewandte Chemie International Edition 59, no. 22:8645-8653. PNNL-SA-150267. doi:10.1002/anie.201916406Unocic R.R., K.L. Jungjohann, B.L. Mehdi, N.D. Browning, and C. Wang. 2020. In situ Electrochemical Scanning/Transmission Electron Microscopy of Electrode-Electrolyte Interfaces. MRS Bulletin 45, no. 9:738-745. PNNL-SA-153779. doi:10.1557/mrs.2020.226Vila F.D., J.J. Rehr, J.J. Kas, K. Kowalski, and B. Peng. 2020. Real-time coupled-cluster approach for the cumulant Green's function. Journal of Chemical Theory and Computation 16, no. 11:6983–6992. PNNL-SA-153807. doi:10.1021/acs.jctc.0c00639Vollmer M.V., J. Ye, J.C. Linehan, B.J. Graziano, A.Z. Preston, E.S. Wiedner, and C.C. Lu. 2020. Cobalt-Group 13 Complexes Catalyze CO2 Hydrogenation Using a Co(-I)/Co(I) Redox Cycle. ACS Catalysis 10, no. 4:2459-2470. PNNL-SA-150356. doi:10.1021/acscatal.9b03534Walter E.D., K.C. Schwarz, S. Anil Kumar, Y. Chen, M. Sassi, Z. Wang, and K.M. Rosso. 2020. Evolution of Radicals from the Photolysis of High Ionic Strength Alkaline Nitrite Solutions. Journal of Physical Chemistry A 124, no. 16:3019-3025. PNNL-SA-150363. doi:10.1021/acs.jpca.9b11438Wang C., B.T. O'Callahan, D. Kurouski, A.V. Krayev, and P.Z. El-Khoury. 2020. The Prevalence of Anions at Plasmonic Nanojunctions: A Closer Look at P-Nitrothiophenol. The Journal of Physical Chemistry Letters 11, no. 10:3809-3814. PNNL-SA-152463. doi:10.1021/acs.jpclett.0c01006Wang C., B.T. O'Callahan, D. Kurouski, A.V. Krayev, Z. Schultz, and P.Z. El-Khoury. 2020. Suppressing Molecular Charging, Nanochemistry, and Optical Rectification in the Tip-Enhanced Raman Geometry. The Journal of Physical Chemistry Letters 11, no. 15:5890–5895. PNNL-SA-153064. doi:10.1021/acs.jpclett.0c01413Wang C., Z. Cheng, B.T. O'Callahan, K.T. Crampton, M.R. Jones, and P.Z. El-Khoury. 2020. Tip-Enhanced Multipolar Raman Scattering. The Journal of Physical Chemistry Letters 11, no. 7:2464-2469. PNNL-SA-151145. doi:10.1021/acs.jpclett.0c00559Wang H., X. Feng, Y. Chen, Y. Liu, K. Han, M. Zhou, and M.H. Engelhard, et al. 2020. Reversible electrochemical interface of Mg metal and conventional electrolyte enabled by intermediate adsorption. ACS Energy Letters 5, no. 1:200-206. PNNL-SA-144809. doi:10.1021/acsenergylett.9b02211Wang H., Y. Shao, H. Pan, X. Feng, Y. Chen, Y. Liu, and E.D. Walter, et al. 2020. A lithium-sulfur battery with a solution-mediated pathway operating under lean electrolyte conditions. Nano Energy 76, no. n/a:105041. PNNL-SA-143093. doi:10.1016/j.nanoen.2020.105041Wang L., Q. Yuan, W. Cao, J. Han, X. Zhou, S. Liu, and X. Wang. 2020. Probing orientation-specific charge-dipole interactions between hexafluoroisopropanol and halides: A joint photoelectron spectroscopy and theoretical study. Journal of Physical Chemistry A 124, no. 10:2036-2045. PNNL-SA-150323. doi:10.1021/acs.jpca.0c00024Wang L., Z. Yang, J. Wu, M.E. Bowden, W. Yang, H. Qiao, and Y. Du. 2020. Time- and Strain-Dependent Nanoscale Structural Degradation in Phase Change Epitaxial Strontium Ferrite Films. npj Materials Degradation 4, no. 1:Article No.16. PNNL-SA-151481. doi:10.1038/s41529-020-0120-3Wang L., Z. Yang, M.E. Bowden, J.W. Freeland, P.V. Sushko, S.R. Spurgeon, and B.E. Matthews, et al. 2020. Hole-Trapping-Induced Stabilization of Ni4+ in SrNiO3/ LaFeO3 Superlattices. Advanced Materials 32, no. 45:2005003. PNNL-SA-152538. doi:10.1002/adma.202005003Wang M., Y. Song, P. Mu, X. Cai, Y. Lin, and C. Chen. 2020. Peptoid-Based Programmable 2D Nanomembranes Sensor for Selective and Sensitive Detection of H2S in Live Cells. ACS Applied Bio Materials 3, no. 9:6039–6048. PNNL-SA-152742. doi:10.1021/acsabm.0c00657Wang M., Y. Zhao, D. Mei, R.M. Bullock, O.Y. Gutierrez-Tinoco, D.M. Camaioni, and J.A. Lercher. 2020. The Critical Role of Reductive Steps in the Nickel-Catalyzed Hydrogenolysis and Hydrolysis of Aryl Ether C-O Bonds. Angewandte Chemie International Edition 59, no. 4:1445-1449. PNNL-SA-144365. doi:10.1002/ange.201909551Wang R., J. Li, J. Rigor, N. Large, P.Z. El-Khoury, A. Rogachev, and D. Kurouski. 2020. Direct Experimental Evidence of Hot-Carrier-Driven Chemical Processes in Tip-Enhanced Raman Spectroscopy (TERS). Journal of Physical Chemistry C 124, no. 3:2238-2244. PNNL-SA-149743. doi:10.1021/acs.jpcc.9b12002Wang S., X. Zhang, T.R. Graham, H. Zhang, C.I. Pearce, Z. Wang, and S.B. Clark, et al. 2020. Two-Step Route to Size and Shape Controlled Gibbsite Nanoplates and the Crystal Growth Mechanism. CrystEngComm 22, no. 15:2555-2565. PNNL-SA-150680. doi:10.1039/D0CE00114GWang T., B. Gwalani, J.A. Silverstein, J.T. Darsell, S. Jana, T.J. Roosendaal, and A. Ortiz, et al. 2020. Microstructural Assessment of a Multiple-Intermetallic-Strengthened Aluminum Alloy Produced from Gas-Atomized Powder by Hot Extrusion and Friction Extrusion. Materials 13, no. 23:Article No. 5333. PNNL-SA-154087. doi:10.3390/ma13235333Wang Y., B. Wen, A.P. Dahal, G.A. Kimmel, R.J. Rousseau, A. Selloni, and N.G. Petrik, et al. 2020. Binding of Formic Acid on Anatase TiO2(101). Journal of Physical Chemistry C 124, no. 37:20228-20239. PNNL-SA-153864. doi:10.1021/acs.jpcc.0c06031Wang Z., E.D. Walter, M. Sassi, X. Zhang, H. Zhang, S. Li, and Y. Chen, et al. 2020. The role of surface hydroxyls on the radiolysis of gibbsite and boehmite nanoplatelets. Journal of Hazardous Materials 398. PNNL-SA-150311. doi:10.1016/j.jhazmat.2020.122853Warneke J., M. Mayer, M. Rohdenburg, X. Ma, J.K. Liu, M. Grellmann, and S. Debnath, et al. 2020. Direct functionalization of C-H bonds by electrophilic anions. Proceedings of the National Academy of Sciences (PNAS) 117, no. 38:23374-23379. PNNL-SA-149918. doi:10.1073/pnas.2004432117Wasielewski M.R., M.D. Forbes, N.L. Frank, K. Kowalski, G.D. Scholes, J. Yuen-Zhou, and M.A. Baldo, et al. 2020. Exploiting Chemistry and Molecular Systems for Quantum Information Science. Nature Reviews Chemistry 4, no. 9:490-504. PNNL-SA-152312. doi:10.1038/s41570-020-0200-5Weise D., J. Palarea-Albaladejo, T.J. Johnson, and H. Jung. 2020. Analyzing Wildland Fire Smoke Emissions Data Using Compositional Data Techniques. Journal of Geophysical Research: Atmospheres 125, no. 6:Article No. e2019JD032128. PNNL-SA-140201. doi:10.1029/2019JD032128Weston J.S., J. Chun, G.K. Schenter, K.M. Weigandt, M. Zong, X. Zhang, and K.M. Rosso, et al. 2020. Connecting particle interactions to agglomerate morphology and rheology of boehmite nanocrystal suspensions. Journal of Colloid and Interface Science 572. PNNL-SA-148609. doi:10.1016/j.jcis.2020.03.109White S.K., F.A. Spane, H.T. Schaef, Q. Miller, M.D. White, J.A. Horner, and B.P. McGrail. 2020. Quantification of CO2 Mineralization at the Wallula Basalt Pilot Project. Environmental Science & Technology 54, no. 22:14609-14616. PNNL-SA-151577. doi:10.1021/acs.est.0c05142Wrogemann J., S. Künne, A. Heckmann, I.A. Rodriguez Perez, V. Siozios, B. Yan, and J. Li, et al. 2020. Development of Safe and Sustainable Dual-Ion Batteries Through Hybrid Aqueous/Non-Aqueous Electrolytes. Advanced Energy Materials 10, no. 8:Article No. 1902709. PNNL-SA-145659. doi:10.1002/aenm.201902709Wu M., S. Chen, C. Huang, X. Ye, H. Zhou, X. Huang, and K.H. Zhang, et al. 2020. Modulation of the electronic states of perovskite SrCrO3 thin films through protonation via low-energy hydrogen plasma implantation approaches. Frontiers in Physics 15, no. 1:Article Number 13601. PNNL-SA-147370. doi:10.1007/s11467-019-0923-2Xie X., C. He, B. Li, Y. He, D.A. Cullen, E.C. Wegener, and A. Kropf, et al. 2020. Performance enhancement and degradation mechanism identification of a single-atom Co–N–C catalyst for proton exchange membrane fuel cells. Nature Catalysis 3, no. 12:1044-1054. PNNL-SA-151274. doi:10.1038/s41929-020-00546-1Yang C., J. Brabec, L. Veis, D.B. Williams-Young, and K. Kowalski. 2020. Solving Coupled Cluster Equations by the Newton Krylov Method. Frontiers in Chemistry 8. PNNL-SA-155068. doi:10.3389/fchem.2020.590184Yano K.H., S.D. Taylor, T.C. Kaspar, T.G. Lach, and D.K. Schreiber. 2020. Resolving atomic transport through iron oxide under irradiation using isotopic tracers. Microscopy and Microanalysis 26, no. S2:1108-1110. PNNL-SA-151954. doi:10.1017/S1431927620016979Yao J., A. Ossana, J. Chun, and X. Yu. 2020. In situ liquid SEM imaging analysis revealing particle dispersity in aqueous solutions. Journal of Microscopy 279, no. 2:79-84. PNNL-SA-139059. doi:10.1111/jmi.12904Yao Y., X. Wu, O.Y. Gutierrez-Tinoco, J. Ji, P. Jin, S. Wang, and Y. Xu, et al. 2020. Roles of Cu+ and Cu0 sites in liquid-phase hydrogenation of esters on core-shell CuZnx@C catalysts. Applied Catalysis B: Environmental 267. PNNL-SA-149387. doi:10.1016/j.apcatb.2020.118698Yesibolati M.N., S. Lagana, H. Sun, M. Beleggia, S.M. Kathmann, T. Kasama, and K. Molhave. 2020. Mean Inner Potential of Liquid Water. Physical Review Letters 124, no. 6:065502. PNNL-SA-150355. doi:10.1103/PhysRevLett.124.065502Yuan Q., W. Cao, and X. Wang. 2020. Cryogenic and Temperature-Dependent Photoelectron Spectroscopy of Metal Complexes. International Reviews in Physical Chemistry 39, no. 1:83-108. PNNL-SA-149791. doi:10.1080/0144235X.2020.1719699Yuan Q., W. Cao, M. Hetzert, U. Ruschewitz, and X. Wang. 2020. Velocity-map imaging and magnetic-bottle photoelectron spectroscopy of [SeCCH]-: electronic properties and spin-orbit splitting. Journal of Physical Chemistry A 124, no. 16:3214-3219. PNNL-SA-151854. doi:10.1021/acs.jpca.0c01936Yuk S.F., G.B. Collinge, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. Selective acetylene hydrogenation over single metal atoms supported on Fe3O4 (001): a first-principle study. Journal of Chemical Physics 152, no. 15:154703. PNNL-SA-150095. doi:10.1063/1.5142748Yuk S.F., G.B. Collinge, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. Single Atom Catalysis: An Analogy between Heterogeneous and Homogeneous Catalysts. In Advanced Heterogeneous Catalysts: Volume 2: Applications at the Single-Atom Scale. ACS Symposium Series, edited by P. Sudarsanam and L. Singh. 1-15. Washington, District Of Columbia:American Chemical Society. PNNL-SA-152701. doi:10.1021/bk-2020-1360.ch001Yuk S.F., M. Lee, G.B. Collinge, J. Zhang, A.B. Padmaperuma, Z. Li, and F. Polo-Garzon, et al. 2020. Mechanistic understanding of catalytic conversion of ethanol to 1-butene over 2D-pillared MFI zeolite. Journal of Physical Chemistry C 124, no. 52:28437–28447. PNNL-SA-153861. doi:10.1021/acs.jpcc.0c05585Zachara J.M., X. Chen, X. Song, P. Shuai, C.J. Murray, and C.T. Resch. 2020. Kilometer-scale hydrologic exchange flows in a gravel bed river corridor and their implications to solute migration. Water Resources Research 56, no. 2:Article NO. e2019WR025258. PNNL-SA-137616. doi:10.1029/2019WR025258Zhan X., M.E. Bowden, X. Lu, J.F. Bonnett, T.L. Lemmon, D.M. Reed, and V.L. Sprenkle, et al. 2020. A Low-Cost Durable Na-FeCl2 Battery with Ultrahigh Rate Capability. Advanced Energy Materials 10, no. 10:1903472. PNNL-SA-147633. doi:10.1002/aenm.201903472Zhan X., M.E. Bowden, X. Lu, J.F. Bonnett, T.L. Lemmon, D.M. Reed, and V.L. Sprenkle, et al. 2020. Na-FeCl2 Batteries: A Low-Cost Durable Na-FeCl2 Battery with Ultrahigh Rate Capability (Adv. Energy Mater. 10/2020). Advanced Energy Materials 10, no. 10:Article No. 2070042. PNNL-SA-152309. doi:10.1002/aenm.202070042Zhang H., W. Cao, Q. Yuan, L. Wang, X. Zhou, S. Liu, and X. Wang. 2020. Spectroscopic Evidence for Intact Carbonic Acid Stabilized by Halide Anions in the Gas Phase. Physical Chemistry Chemical Physics 22, no. 35:19459-19467. PNNL-SA-152978. doi:10.1039/D0CP02338HZhang H., W. Cao, Q. Yuan, X. Zhou, M. Valiev, S.R. Kass, and X. Wang. 2020. Cryogenic “Iodide-Tagging” Photoelectron Spectroscopy: A Sensitive Probe for Specific Binding Sites of Amino Acids. The Journal of Physical Chemistry Letters 11, no. 11:4346–4352. PNNL-SA-152646. doi:10.1021/acs.jpclett.0c01099Zhang J., E.T. Baxter, M. Nguyen, V. Prabhakaran, R.J. Rousseau, G.E. Johnson, and V. Glezakou. 2020. Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1 – 9): Implications for Electrochemical Separations. The Journal of Physical Chemistry Letters 11, no. 16:6844-6981. PNNL-SA-153510. doi:10.1021/acs.jpclett.0c01671Zhang J., J. Sun, L. Kovarik, M.H. Engelhard, L. Du, B. Sudduth, and H. Li, et al. 2020. Surface Engineering of Earth-abundant Fe Catalysts for Selective Hydrodeoxygenation of Phenolics in Liquid Phase. Chemical Science 11, no. 23:5874-5880. PNNL-SA-149539. doi:10.1039/d0sc00983kZhang J., V. Glezakou, R.J. Rousseau, and M. Nguyen. 2020. NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems. Journal of Chemical Theory and Computation 16, no. 6:3947–3958. PNNL-SA-152324. doi:10.1021/acs.jctc.9b01107Zhang J., Y. Yang, Z. Sun, and X. Wang. 2020. Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters. Physical Chemistry Chemical Physics 22, no. 29:16712-16720. PNNL-SA-153757. doi:10.1039/D0CP02892DZhang Q., C. Zhang, L. Cui, T. Jian, Y. Chen, X. Li, and C. Chen, et al. 2020. Sequence-defined Peptoids with -OH and -COOH Groups as Binders to Reduce Cracks of Si Nanoparticles of Lithium-Ion Batteries. Advanced Science 7, no. 18:2000749. PNNL-SA-153025. doi:10.1002/advs.202000749Zhang R., M. Athariboroujeny, G.B. Collinge, V. Iablokov, K.D. Shumilov, L. Kovarik, and A.N. Alexandrova, et al. 2020. Promoting the cleavage of C-O bonds at the interface between a metal oxide cluster and a Co(0001) support. ACS Catalysis 10, no. 24:14722–14731. PNNL-SA-158240. doi:10.1021/acscatal.0c03205Zhang R., Y. Chen, D. Troya, and L.A. Madsen. 2020. Relating Geometric Nanoconfinement and Local Molecular Environment to Diffusion in Ionic Polymer Membranes. Macromolecules 53, no. 9:3296–3305. PNNL-SA-152734. doi:10.1021/acs.macromol.9b02755Zhang S., H. Li, A.M. Appel, M.B. Hall, and R.M. Bullock. 2020. Controlling P-C/C-H Bond Cleavage in Nickel Bis(diphosphine) Complexes: Reactivity Scope, Mechanism, and Computations. Organometallics 39, no. 18:3306-3314. PNNL-SA-140527. doi:10.1021/acs.organomet.0c00388Zhang S., R.G. Alberstein, J.J. De Yoreo, and F.A. Tezcan. 2020. Assembly of a patchy protein into variable 2D lattices via tunable multiscale interactions. Nature Communications 11. PNNL-SA-153945. doi:10.1038/s41467-020-17562-1Zhang X. 2020. Preface. In Crystallization via Non-Classical Pathways Volume 1: Nucleation, Assembly, Observation & Application. ACS Symposium Series, edited by X. Zhang. ix-xi. Washington, District Of Columbia:American Chemical Society. PNNL-SA-155635. doi:10.1021/bk-2020-1358.pr001Zhang Y., Y. Lin, L. He, V. Murugesan, G. Pawar, B. Modachur Sivakumar, and H. Ding, et al. 2020. Dual Functional Ni3S2@Ni Core-Shell Nanoparticles Decorating Nanoporous Carbon as Cathode Scaffolds for Lithium-Sulfur Battery with Lean Electrolytes. ACS Applied Energy Materials 3, no. 5:4173–4179. PNNL-SA-151687. doi:10.1021/acsaem.0c00568Zhang Y., Y. Peng, J. Li, K.J. Groden, J. Mcewen, E.D. Walter, and Y. Chen, et al. 2020. Probing Active-Site Relocation in Cu/SSZ-13 SCR Catalysts during Hydrothermal Aging by in situ EPR Spectroscopy, Kinetic Studies, and DFT Calculations. ACS Catalysis 10, no. 16:9410-9419. PNNL-SA-152624. doi:10.1021/acscatal.0c01590Zhang Y., Y. Wu, Y. Peng, J. Li, E.D. Walter, Y. Chen, and N.M. Washton, et al. 2020. Quantitative Cu counting methodologies for Cu/SSZ-13 selective catalytic reduction catalysts by electron paramagnetic resonance spectroscopy. Journal of Physical Chemistry C 124, no. 51:28061–28073. PNNL-SA-156011. doi:10.1021/acs.jpcc.0c07971Zhao L., A. Wildman, Z. Tao, P.E. Schneider, S. Hammes-Schiffer, and X. Li. 2020. Nuclear-Electronic Orbital Ehrenfest Dynamics. Journal of Chemical Physics 153, no. 22:article 224111. PNNL-SA-156782. doi:10.1063/5.0031019Zhao L., Z. Tao, F. Pavosevic, A. Wildman, S. Hammes-Schiffer, and X. Li. 2020. Real-Time Time-Dependent Nuclear-Electronic Orbital Approach: Dynamics Beyond the Born-Oppenheimer Approximation. The Journal of Physical Chemistry Letters 11, no. 10:4052-4058. PNNL-SA-152537. doi:10.1021/acs.jpclett.0c00701Zhao M., J. Sampath, S. Alamdari, G. Shen, C. Chen, C.J. Mundy, and J. Pfaendtner, et al. 2020. MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids. Journal of Physical Chemistry B 124, no. 36:7745–7764. PNNL-SA-153463. doi:10.1021/acs.jpcb.0c04567Zhao Y., M. Song, X. Yang, J. Yang, C. Du, G. Wang, and J. Yi, et al. 2020. Amorphous Ag2-xCuxS Quantum Dots: "all-in-one theranostic nanomedicines for near-infrared fluorescence/photoacoustics dual-modal-imaging-guided photothermal therapy." Chemical Engineering Journal 399. PNNL-SA-140492. doi:10.1016/j.cej.2020.125777Zheng J., D. Barpaga, B.A. Trump, M. Shetty, Y. Fan, P. Bhattacharya, and J. Jenks, et al. 2020. Molecular Insight into Fluorocarbon Adsorption in Pore Expanded Metal–Organic Framework Analogs. Journal of the American Chemical Society 142, no. 6:3002-3012. PNNL-SA-145757. doi:10.1021/jacs.9b11963Zheng J., I. Lee, E. Khramenkova, M. Wang, B. Peng, O.Y. Gutierrez-Tinoco, and J.L. Fulton, et al. 2020. Importance of methane chemical potential for its conversion to methanol on Cu-exchanged mordenite. Chemistry - A European Journal 26, no. 34:7563-7567. PNNL-SA-149958. doi:10.1002/chem.202000772Zhou Y., M. Su, X. Yu, Y. Zhang, J. Wang, X. Ren, and R. Cao, et al. 2020. Real-time mass spectrometric characterization of the solid–electrolyte interphase of a lithium-ion battery. Nature Nanotechnology 15, no. 3:224-230. PNNL-SA-144845. doi:10.1038/s41565-019-0618-4Zhu Y., J. Zheng, J. Ye, Y. Cui, K. Koh, L. Kovarik, and D.M. Camaioni, et al. 2020. Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO2 to methanol. Nature Communications 11, no. 1:5849. PNNL-SA-149044. doi:10.1038/s41467-020-19438-w
2019
Ahmed M., K.R. Asmis, I. Avdonin, M.K. Beyer, E. Bieske, S. Bougueroua, and C. Chou, et al. 2019. Controlling internal degrees: general discussion. Faraday Discussions 217, no. 1:138-171. PNNL-SA-145309. doi:10.1039/C9FD90032BAhmed M., S. Daly, C. Dessent, O. Dopfer, V. Gabelica, M. Gaigeot, and M. Gatchell, et al. 2019. Going large(r): General Discussion. Faraday Discussions 217, no. 1:476-513. PNNL-SA-145313. doi:10.1039/C9FD90034AAlvis S.I., I.J. Arnquist, F.T. Avignone, A.S. Barabash, C.J. Barton, V. Basu, and F. Bertrand, et al. 2019. Multisite event discrimination for the Majorana Demonstrator. Physical Review C 99, no. 6:Article No. 065501. PNNL-SA-140391. doi:10.1103/PhysRevC.99.065501Alvis S.I., I.J. Arnquist, F.T. Avignone, A.S. Barabash, C.J. Barton, V. Basu, and F.E. Bertrand, et al. 2019. Search for trinucleon Decay in the Majorana Demonstrator. Physical Review D 99, no. 7:Art. No. 072004. PNNL-SA-140170. doi:10.1103/PhysRevD.99.072004Amonette J.E., L. Zhong, T.H. Darrah, B.S. Grove, and D.R. Cole. 2019. Noble and Major Gases Released from Rock Core Materials as Intrinsic Tracers for Detecting Carbon Dioxide Leakage – Laboratory Evaluation. International Journal of Greenhouse Gas Control 89. PNWD-SA-10563. doi:10.1016/j.ijggc.2019.05.010Andersen A., N. Rajput, K. Han, H. Pan, N. Govind, K.A. Persson, and K.T. Mueller, et al. 2019. Structure and Dynamics of Polysulfide Clusters in a Nonaqueous Solvent Mixture of 1,3-dioxolane and 1,2-dimethoxyethane. Chemistry of Materials 31, no. 7:pp 2308–2319. PNNL-SA-141178. doi:10.1021/acs.chemmater.8b03944Andrade de Notini L., D. Latta, A. Neumann, C.I. Pearce, M. Sassi, A.T. N'Diaye, and K.M. Rosso, et al. 2019. A Closer Look at Fe(II) Passivation of Goethite. ACS Earth and Space Chemistry 3, no. 12:2717-2725. PNNL-SA-144188. doi:10.1021/acsearthspacechem.9b00224Apra E., A. Bhattarai, and P.Z. El-Khoury. 2019. Gauging Molecular Orientation through Time Domain Simulations of Surface-Enhanced Raman Scattering. Journal of Physical Chemistry A 123, no. 32:7142-7147. PNNL-SA-145212. doi:10.1021/acs.jpca.9b06182Apra E., J. Warneke, S.S. Xantheas, and X. Wang. 2019. A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2-. Journal of Chemical Physics 105, no. 16:164306. PNNL-SA-140650. doi:10.1063/1.5089510Arnquist I.J., E.W. Hoppe, M. Bliss, K. Harouaka, M. di Vacri, and J.W. Grate. 2019. Mass Spectrometric Assay of High Radiopurity Solid Polymer Materials for Parts in Radiation and Rare Event Physics Detectors. Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 943. PNNL-SA-144425. doi:10.1016/j.nima.2019.162443Athariboroujeny M., A. Raub, V. Iablokov, S. Chenakin, L. Kovarik, and N.H. Kruse. 2019. Competing Mechanisms in CO Hydrogenation over Co-MnOx Catalysts. ACS Catalysis 9, no. 6:5603-5612. PNNL-SA-145155. doi:10.1021/acscatal.9b00967Bagus P.S., C.J. Nelin, C.R. Brundle, and S.A. Chambers. 2019. A New Mechanism For XPS Line Broadening: The 2p-XPS of Ti(IV). Journal of Physical Chemistry C 123, no. 13:7705-7716. PNNL-SA-135550. doi:10.1021/acs.jpcc.8b05576Bagus P.S., M. Sassi, and K.M. Rosso. 2019. Cluster Embedding of Ionic Systems: Point Charges and Extended Ions. Journal of Chemical Physics 151, no. 4:044107. PNNL-SA-147745. doi:10.1063/1.5108728Ballor J.P., M. Ikeda, E.J. Kautz, C. Boehlert, and A. Devaraj. 2019. Composition-Dependent Microstructure-Property Relationships of Fe and Al Modified Ti-12Cr (wt.%). JOM. The Journal of the Minerals, Metals and Materials Society 71, no. 7:2321–2330. PNNL-SA-148014. doi:10.1007/s11837-019-03467-yBarpaga D., J. Zheng, K. Han, J.A. Soltis, V. Shutthanandan, S. Basuray, and B.P. McGrail, et al. 2019. Probing the Sorption of Perfluorooctanesulfonate using Mesoporous Metal-Organic Frameworks from Aqueous Solutions. Inorganic Chemistry 58, no. 13:8339-8346. PNNL-SA-140984. doi:10.1021/acs.inorgchem.9b00380Bauman N.P., E.J. Bylaska, S. Krishnamoorthy, G. Low, N.O. Wiebe, C.E. Granade, and M. Roetteler, et al. 2019. Downfolding of many-body Hamiltonians using active-space models: extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms. Journal of Chemical Physics 151, no. 1:Article Number 014107. PNNL-SA-141041. doi:10.1063/1.5094643Bauman N.P., G. Low, and K. Kowalski. 2019. Quantum simulations of excited states with active-space downfolded Hamiltonians. Journal of Chemical Physics 151, no. 23:Article No. 234114. PNNL-SA-146959. doi:10.1063/1.5128103Be A.G., H. Chase, Y. Liu, M. Upshur, Y. Zhang, A. Tuladhar, and Z.A. Jessamy-Chase, et al. 2019. Atmospheric ß-Caryophyllene-Derived Ozonolysis Products at Interfaces. ACS Earth and Space Chemistry 3, no. 2:158-169. PNNL-SA-140243. doi:10.1021/acsearthspacechem.8b00156Be A.G., Y. Liu, A. Tuladhar, A.D. Bellcross, Z. Wang, R. Thomson, and F.M. Geiger. 2019. Surface-Active beta-Caryophyllene Oxidation Products at the Air/Aqueous Interface. ACS Earth and Space Chemistry 3, no. 9:1740-1748. PNNL-SA-146722. doi:10.1021/acsearthspacechem.9b00185Bhattacharya P., Z.M. Heiden, G.M. Chambers, S. Johnson, R.M. Bullock, and M.T. Mock. 2019. Catalytic Ammonia Oxidation to Dinitrogen by Hydrogen Atom Abstraction. Angewandte Chemie International Edition 58, no. 34:11618-11624. PNNL-SA-137210. doi:10.1002/anie.201903221Bhattarai A., A.G. Joly, A.V. Krayev, and P.Z. El-Khoury. 2019. Taking the Plunge: Nanoscale Chemical Imaging of Functionalized Gold Triangles in H2O via TERS. Journal of Physical Chemistry C 123, no. 12:7376-7380. PNNL-SA-140448. doi:10.1021/acs.jpcc.9b00867Bhattarai A., and P.Z. El-Khoury. 2019. Nanoscale Chemical Reaction Imaging at the Solid-Liquid Interface via TERS. The Journal of Physical Chemistry Letters 10, no. 11:2817-2822. PNNL-SA-141439. doi:10.1021/acs.jpclett.9b00935Bhattarai A., I.V. Novikova, and P.Z. El-Khoury. 2019. Tip-Enhanced Raman Nanographs of Plasmonic Silver Nanoparticles. Journal of Physical Chemistry C 123, no. 45:27765-27769. PNNL-SA-146665. doi:10.1021/acs.jpcc.9b07811Bischoff L.A., M. Drisch, C. Kerpen, P.T. Hennig, J. Landmann, J. Sprenger, and R. Bertermann, et al. 2019. Cyanohydridoborate Anions: Synthesis, Salts, and Low-Viscosity Ionic Liquids. Chemistry - A European Journal 25, no. 14:3560-3574. PNNL-SA-137921. doi:10.1002/chem.201804698Bishop M.E., H. Dong, P. Glasser, B.R. Briggs, M. Pentrak, J.W. Stucki, and M.I. Boyanov, et al. 2019. Reactivity of Redox Cycled Fe-bearing Subsurface Sediments Towards Hexavalent Chromium Reduction. Geochimica et Cosmochimica Acta 252. PNNL-SA-141702. doi:10.1016/j.gca.2019.02.039Biswas S., S. Edwards, Z. Wang, H. Si, L. Leon Vintro, B. Twamley, and P. Kowalski, et al. 2019. Americium incorporation into studtite: a theoretical and experimental study. Dalton Transactions 48, no. 34:13057-13063. PNNL-SA-143797. doi:10.1039/c9dt02848jBoily J., L. Fu, A. Tuladhar, Z. Lu, B.A. Legg, Z. Wang, and H. Wang. 2019. Hydrogen Bonding and Molecular Orientations Across Thin Water Films on Sapphire. Journal of Colloid and Interface Science 555. PNNL-SA-146721. doi:10.1016/j.jcis.2019.08.028Bowers G.M., H.T. Schaef, Q. Miller, E.D. Walter, S.D. Burton, D.W. Hoyt, and J.A. Horner, et al. 2019. 13C Nuclear Magnetic Resonance Spectroscopy of Methane and Carbon Dioxide in a Natural Shale. ACS Earth and Space Chemistry 3, no. 3:324–328. PNNL-SA-140683. doi:10.1021/acsearthspacechem.8b00214Bowers G.M., J.S. Loring, E.D. Walter, S.D. Burton, M.E. Bowden, D.W. Hoyt, and B.W. Arey, et al. 2019. Influence of Smectite Structure and Hydration on Supercritical Methane Binding and Dynamics in Smectite Pores. Journal of Physical Chemistry C 123, no. 48:29231-29244. PNNL-SA-146425. doi:10.1021/acs.jpcc.9b08875Bowers G.M., J.S. Loring, H.T. Schaef, S.S. Cunniff, E.D. Walter, S.D. Burton, and R.K. Larsen, et al. 2019. Chemical Trapping of CO2 by Clay Minerals at Reservoir Conditions: Two Mechanisms Observed by In Situ High Pressure and Temperature Experiments. ACS Earth and Space Chemistry 3, no. 6:1034-1046. PNNL-SA-140918. doi:10.1021/acsearthspacechem.9b00038Brewer B., A. Dohnalkova, V. Shutthanandan, L. Kovarik, E. Chang, A.M. Sawvel, and H.E. Mason, et al. 2019. Microbe Encapsulation for Selective Rare-Earth Recovery from Electronic Waste Leachates. Environmental Science & Technology 53, no. 23:13888-13897. PNNL-SA-156048. doi:10.1021/acs.est.9b04608Bruner A.S., S. Cavaletto, N. Govind, and S. Mukamel. 2019. Resonant X-ray Sum-Frequency-Generation Spectroscopy of K-edges in Acetyl Fluoride. Journal of Chemical Theory and Computation 15, no. 12:6832-6839. PNNL-SA-144810. doi:10.1021/acs.jctc.9b00642Buck E.C., S.I. Sinkov, E.S. Ilton, T.S. Scott, D.L. Blanchard, D.D. Reilly, and T.G. Lach, et al. 2019. Plutonium Particles in Samples Extracted from Hanford Tank Waste TX-118 and SY-102: Interim Report Richland, WA: Pacific Northwest National Laboratory. PNNL-29154Buck E.C., X. Yu, J. Yao, D. Reilly, J. Son, S. Chatterjee, and B.K. McNamara, et al. 2019. In Situ Electrochemical Testing of Uranium Dioxide under Anoxic Conditions FY19 Report Richland, WA: Pacific Northwest National Laboratory. PNNL-29171Byers J.P., B. Li, R.V. Chopdekar, J.J. Ditto, D.C. Johnson, Y. Takamura, and N.D. Browning. 2019. Correlation between epitaxial strain and magnetic properties in La0.7Sr0.3CoO3/La0.7Sr0.3MnO3 bilayers. Journal of Applied Physics 125, no. 8:Article No. 082518. PNNL-SA-142751. doi:10.1063/1.5054003Byers J.P., B. Li, R.V. Chopdekar, J.J. Ditto, D.C. Johnson, Y. Takamura, and N.D. Browning. 2019. Correlation between Epitaxial Strain and Magnetic Properties in La0.7Sr0.3CoO3/La0.7Sr0.3MnO3 bilayers. Journal of Applied Physics 125, no. 8:Article No. 082518. PNNL-SA-122542. doi:10.1063/1.5054003Bylaska E.J., J.G. Catalano, S.T. Mergelsberg, S.A. Saslow, O. Qafoku, M.P. Prange, and E.S. Ilton. 2019. Association of Defects and Zinc in Hematite. Environmental Science & Technology 53, no. 23:13687-13694. PNNL-SA-144849. doi:10.1021/acs.est.9b04323Cammarota R.C., J. Xie, S.A. Burgess, M.V. Vollmer, K. Vogiatzis, J. Ye, and J.C. Linehan, et al. 2019. Thermodynamic and Kinetic Studies of H2 and N2 Binding to Bimetallic Nickel-Group 13 Complexes and Neutron Structure of a Ni(n2-H2) Adduct. Chemical Science 10, no. 29:7029-7042. PNNL-SA-142777. doi:10.1039/c9sc02018gCantu Cantu D., A.B. Padmaperuma, M. Nguyen, S.A. Akhade, Y. Yoon, Y. Wang, and M. Lee, et al. 2019. ERRATUM - A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes. ACS Catalysis 9, no. 8:1738. PNNL-SA-140541. doi:10.1021/acscatal.9b00093Castro K.P., E.V. Bukovsky, I.V. Kuvychko, N.J. DeWeerd, Y. Chen, S. Deng, and X. Wang, et al. 2019. PAH/PAH(CF3)n Donor/Acceptor Charge-Transfer Complexes in Solution and in Solid-State Co-Crystals. Chemistry - A European Journal 25, no. 59:13547-13565. PNNL-SA-145003. doi:10.1002/chem.201902712Chacon S.S., P.N. Reardon, C.J. Burgess, S.O. Purvine, R.K. Chu, T.R. Clauss, and E.D. Walter, et al. 2019. Mineral Surfaces as Agents of Environmental Proteolysis: Mechanisms and Controls. Environmental Science & Technology 53, no. 6:3018–3026. PNNL-SA-141783. doi:10.1021/acs.est.8b05583Chaka A.M. 2019. Quantifying the Impact of Magnesium on the Stability and Water Binding Energy of Hydrated Calcium Carbonates by ab initio Thermodynamics. Journal of Physical Chemistry A 123, no. 13:2908-2923. PNNL-SA-139647. doi:10.1021/acs.jpca.9b00180Chakraborty D., S. Nandi, M.A. Sinnwell, J. Liu, R. Kushwaha, P.K. Thallapally, and R. Vaidhyanathan. 2019. Hyper-Cross-linked Porous Organic Frameworks with Ultramicropores for Selective Xenon Capture. ACS Applied Materials & Interfaces 11, no. 14:13279-13284. PNNL-SA-140970. doi:10.1021/acsami.9b01619Chambers G.M., S. Johnson, S. Raugei, and R.M. Bullock. 2019. Anion control of tautomeric equilibria: Fe–H vs. N–H influenced by NH•••F hydrogen bonding. Chemical Science 10, no. 5:1410-1418. PNNL-SA-135803. doi:10.1039/c8sc04239jChambers S.A., and P.V. Sushko. 2019. Influence of crystalline order and defects on the absolute work functions and electron affinities of TiO2- and SrO-terminated n-SrTiO3(001). Physical Review Materials 3, no. 12:125803. PNNL-SA-148767. doi:10.1103/PhysRevMaterials.3.125803Chambers S.A., and P.V. Sushko. 2019. Probing energy landscapes in multilayer heterostructures: Challenges and opportunities. APL Materials 7, no. 11:Article No. 110904. PNNL-SA-149827. doi:10.1063/1.5129155Chang L., L. Wang, L. You, Z. Yang, A. Abdelsamie, Q. Zhang, and Y. Zhou, et al. 2019. Tuning Photovoltaic Performance of Perovskite Nickelates Heterostructures by Changing the A-Site Rare-Earth Element. ACS Applied Materials & Interfaces 11, no. 17:16191-16197. PNNL-SA-140637. doi:10.1021/acsami.9b01851Chen H., M. Kollar, Z. Wei, F. Gao, Y. Wang, J. Szanyi, and C. Peden. 2019. Formation of NO+ and its possible roles during the selective catalytic reduction of NOx with NH3 on Cu-CHA catalysts. Catalysis Today 320. PNNL-SA-129558. doi:10.1016/j.cattod.2017.12.022Chen Y., N.M. Washton, R.P. Young, A.J. Karkamkar, J.J. De Yoreo, and K.T. Mueller. 2019. Monitoring solvent dynamics and ion associations in the formation of cubic octamer polyanion in tetramethylammonium silicate solutions. Physical Chemistry Chemical Physics 21, no. 9:4717-4720. PNNL-SA-141469. doi:10.1039/C8CP07521BClark J.A., A. Murray, J. Lee, S. Autrey, A. Collord, and H.W. Hillhouse. 2019. Complexation Chemistry in N,N-Dimethylformamide-Based Molecular Inks for Chalcogenide Semiconductors and Photovoltaic Devices. Journal of the American Chemical Society 141, no. 1:298-308. PNNL-SA-136834. doi:10.1021/jacs.8b09966Colby S.M., D.G. Thomas, J. Nunez, D.J. Baxter, K.R. Glaesemann, J.M. Brown, and M.A. Pirrung, et al. 2019. ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries. Analytical Chemistry 91, no. 7:4346-4356. PNNL-SA-138476. doi:10.1021/acs.analchem.8b04567Cook B.J., S. Johnson, G.M. Chambers, W. Kaminsky, and R.M. Bullock. 2019. Triple Hydrogen Atom Abstraction from Mn-NH3 Complexes Results in Cyclophosphazenium Cations. Chemical Communications 55, no. 93:14058-14061. PNNL-SA-144932. doi:10.1039/C9CC06915ACrampton K.T., A.G. Joly, and P.Z. El-Khoury. 2019. Direct Visualization of Counter-Propagating Surface Plasmons in Real Space-Time. The Journal of Physical Chemistry Letters 10, no. 19:5694-5699. PNNL-SA-146664. doi:10.1021/acs.jpclett.9b02151Crane M.J., A. Petrone, R.A. Beck, M.B. Lim, X. Zhou, X. Li, and R.M. Stroud, et al. 2019. High-pressure, high-temperature molecular doping of nanodiamond. Science Advances 5, no. 5:Article No. eaau6073. PNNL-SA-145794. doi:10.1126/sciadv.aau6073Crane M.J., E.P. Pandres, E.J. Davis, V.C. Holmberg, and P. Pauzauskie. 2019. Optically Oriented Attachment of Nanoscale Metal-Semiconductor Heterostructures in Organic Solvents via Photonic Nanosoldering. Nature Communications 10, no. 1:Article No: 4942. PNNL-SA-147566. doi:10.1038/s41467-019-12827-wCui W., X. Zhang, C.I. Pearce, Y. Chen, S. Zhang, W. Liu, and M.H. Engelhard, et al. 2019. Cr(III) adsorption by cluster formation on boehmite nanoplates in highly alkaline solution. Environmental Science & Technology 53, no. 18:11043-11055. PNNL-SA-143650. doi:10.1021/acs.est.9b02693Cui Y., and F. Gao. 2019. Cu loading dependence of fast NH3-SCR on Cu/SSZ-13. Emission Control Science and Technology 5, no. 2:124-132. PNNL-SA-140685. doi:10.1007/s40825-019-00117-2Cui Y., Y. Wang, D. Mei, E.D. Walter, N.M. Washton, J.D. Holladay, and Y. Wang, et al. 2019. Revisiting effects of alkali metal and alkaline earth co-cation additives to Cu/SSZ-13 selective catalytic reduction catalysts. Journal of Catalysis 378. PNNL-SA-141699. doi:10.1016/j.jcat.2019.08.028Dagle V., R.A. Dagle, L. Kovarik, F. Baddour, S. Habas, and R.T. Elander. 2019. Single-step Conversion of Methyl Ethyl Ketone to Olefins over ZnxZryOz Catalysts in Water. ChemCatChem 11, no. 15:3393-3400. PNNL-SA-140968. doi:10.1002/cctc.201900292Dahal A.P., N.G. Petrik, Y. Wu, G. Kimmel, F. Gao, Y. Wang, and Z. Dohnalek. 2019. Adsorption and Reaction of Methanol on Anatase TiO2(101) Single Crystals and Faceted Nanoparticles. Journal of Physical Chemistry C 123, no. 39:24133-24145. PNNL-SA-146554. doi:10.1021/acs.jpcc.9b07080Deng N., A.G. Stack, J. Weber, B. Cao, J.J. De Yoreo, and Y. Hu. 2019. Organic-Mineral Interfacial Chemistry Drives Heterogeneous Nucleation of Sr-Rich (Bax, Sr1-x)SO4 from Undersaturated Solution. Proceedings of the National Academy of Sciences (PNAS). 116, no. 27:13221-13226. PNNL-SA-147742. doi:10.1073/pnas.1821065116Denk C., S.D. Foraita, L. Kovarik, K.A. Stoerzinger, Y. Liu, E. Barath, and J.A. Lercher. 2019. Rate enhancement by Cu in NixCu1-x/ZrO2 bimetallic catalysts for hydrodeoxygenation of stearic acid. Catalysis Science & Technology 9, no. 10:2620-2629. PNNL-SA-140851. doi:10.1039/c9cy00181fDenton J., P.J. Kelleher, M.A. Johnson, M.D. Baer, S.M. Kathmann, C.J. Mundy, and B.A. Wellen Rudd, et al. 2019. Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air-water interface. Proceedings of the National Academy of Sciences (PNAS) 116, no. 30:14874-14880. PNNL-SA-138980. doi:10.1073/pnas.1818600116Devanathan R., W. Jiang, K. Kruska, M.A. Conroy, T.C. Droubay, and J.M. Schwantes. 2019. Hexagonal Close-Packed High-Entropy Alloy Formation under Extreme Processing Conditions. Journal of Materials Research 34, no. 5:709-719. PNNL-SA-137859. doi:10.1557/jmr.2018.438Devaraj A., W. Wang, V.R. Vemuri, L. Kovarik, X. Jiang, M.E. Bowden, and J.R. Trelewicz, et al. 2019. Grain Boundary Segregation and Intermetallic Precipitation in Coarsening Resistant Nanocrystalline Aluminum Alloys. Acta Materialia 165. PNNL-SA-135423. doi:10.1016/j.actamat.2018.09.038Devetter B.M., C.T. Resch, T.L. Myers, J.F. Corbey, M.K. Kelly-Gorham, B.D. Cannon, and N.K. Scharko, et al. 2019. Fixed-Angle Reflectance from Uranium Compounds and U-Bearing Minerals: Experimental Challenges to Determine the Optical Constants n and k. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XX, April 14-18, 2019, Baltimore, MD. Proceedings of the SPIE, edited by JA Guicheteau and CR Howle, 11010, Paper No. 110100S. Bellingham, Washington:SPIE. PNNL-SA-143056. doi:10.1117/12.2519504Dohnalkova A., S.L. Bell, M.L. Smith, L. Kovarik, M.E. Bowden, and K.S. Hofmockel. 2019. Mineral-Organic Interface on Clay Minerals: Imaging and Analytical Approaches. Microscopy and Microanalysis 25, no. S2:2438-2439. PNNL-SA-148288. doi:10.1017/S1431927619012923Doudin N.M., S.F. Yuk, M.D. Marcinkowski, M. Nguyen, J. Liu, Y. Wang, and Z. Novotny, et al. 2019. Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms. ACS Catalysis 9, no. 9:7876-7887. PNNL-SA-141193. doi:10.1021/acscatal.9b01425Edens L.E., S. Pednekar, J. Morris, G.K. Schenter, A.E. Clark, and J. Chun. 2019. Global topology of contact force networks: Insight into shear thickening suspensions. Physical Review E 99, no. 1:Article No. 012607. PNNL-SA-132708. doi:10.1103/PhysRevE.99.012607El-Atwani O., N. Li, M. Li, A. Devaraj, J.K. Baldwin, M.M. Schneider, and D. Sobieraj, et al. 2019. Outstanding Radiation Resistance of Tungsten-based High Entropy Alloys. Science Advances 5, no. 3:Article No. eaav2002. PNNL-SA-137124. doi:10.1126/sciadv.aav2002Falbo L., C.G. Visconti, L. Lietti, and J. Szanyi. 2019. The effect of CO on CO2 methanation over Ru/Al2O3 catalysts: a combined steady-state reactivity and transient DRIFT spectroscopy study. Applied Catalysis B: Environmental 256. PNNL-SA-134496. doi:10.1016/j.apcatb.2019.117791Fetisov E., W.C. Isley, G.J. Lumetta, and S.M. Kathmann. 2019. Electric Potentials of Metastable Salt Clusters. Journal of Physical Chemistry C 123, no. 22:14010-14023. PNNL-SA-141705. doi:10.1021/acs.jpcc.9b02494Forrest K.A., T. Pham, S.K. Elsaidi, M.H. Mohamed, P.K. Thallapally, M.J. Zaworotko, and B. Space. 2019. Investigating CO2 Sorption in SIFSIX-3-M (M = Fe, Co, Ni, Cu, Zn) Through Computational Studies. Crystal Growth & Design 19, no. 7:3732-3743. PNNL-SA-141171. doi:10.1021/acs.cgd.9b00086Fourmond V., E.S. Wiedner, W.J. Shaw, and C. Leger. 2019. Understanding and Design of Bidirectional and Reversible Catalysts of Multielectron, Multistep Reactions. Journal of the American Chemical Society 141, no. 28:11269-11285. PNNL-SA-140275. doi:10.1021/jacs.9b04854Garcellano R.C., S. Moinuddin, R.P. Young, M.E. Bowden, M. Zhou, R.S. Renslow, and Y. Yesiltepe, et al. 2019. Isolation of Tryptanthrin and Reassessment of Evidence for its Isobaric Isostere Wrightiadione in Plants of the Wrightia Genus. Journal of Natural Products 82, no. 3:440-448. PNNL-SA-135279. doi:10.1021/acs.jnatprod.8b00567Ghosh S., J.C. Asher, L. Gagliardi, C.J. Cramer, and N. Govind. 2019. A Semiempirical Effective Hamiltonian Based Approach for Analyzing Excited State Wave Functions and Computing Excited State Absorption Spectra Using Real-Time Dynamics. Journal of Chemical Physics 150, no. 10:Article No. 104103. PNNL-SA-135100. doi:10.1063/1.5061746Graham T.R., J.Z. Hu, X. Zhang, M. Dembowski, N.R. Jaegers, C. Wan, and M.E. Bowden, et al. 2019. Unraveling Gibbsite Transformation Pathways into LiAl-LDH in Concentrated Lithium Hydroxide. Inorganic Chemistry 58, no. 18:12385-12394. PNNL-SA-138626. doi:10.1021/acs.inorgchem.9b02000Grate J.W., and S. Ahn. 2019. Foldamer architectures of triazine-based sequence-defined polymers investigated with molecular dynamics simulations and enhanced sampling methods. Journal of Physical Chemistry B 123, no. 44:9364-9377. PNNL-SA-145573. doi:10.1021/acs.jpcb.9b06067Grate J.W., B. Liu, R.T. Kelly, N.C. Anheier, and T. Schmidt. 2019. Microfluidic Sensors with Impregnated Fluorophores for Simultaneous Imaging of Spatial Structure and Chemical Oxygen Gradients. ACS Sensors 4, no. 2:317-325. PNNL-SA-137290. doi:10.1021/acssensors.8b00924Grubel K., W. Chouyyok, D.J. Heldebrant, J.C. Linehan, and J.T. Bays. 2019. Octane-On-Demand: Onboard Separation of Oxygenates from Gasoline. Energy and Fuels 33, no. 3:1869-1881. PNNL-SA-138442. doi:10.1021/acs.energyfuels.8b03781Guo Z., M. Shams, C. Zhu, Q. Shi, Y. Tian, M.H. Engelhard, and D. Du, et al. 2019. Electrically Switched Ion Exchange Based on Carbon-polypyrrole Composite Smart Materials for the Removal of Re04- from Aqueous Solutions. Environmental Science & Technology 53, no. 5:2612-2617. PNNL-SA-131524. doi:10.1021/acs.est.8b04789Gwalani B., R. Salloom, T. Alam, S. Valentin, X. Zhou, G.B. Thompson, and S.G. Srinivasan, et al. 2019. Composition-dependent apparent activation-energy and sluggish grain-growth in high entropy alloys. Materials Research Letters 7, no. 7:267-274. PNNL-SA-145595. doi:10.1080/21663831.2019.1601644Gwalani B., S. Gangireddy, S. Shukla, C.J. Yannetta, S. Valentin, R.S. Mishra, and R. Banerjee. 2019. Compositionally Graded High Entropy Alloy with a Strong front and ductile base. Materials Today Communications 20. PNNL-SA-151530. doi:10.1016/j.mtcomm.2019.100602Han A., C. Timchalk, Z.A. Carver, T.J. Weber, K.J. Tyrrell, R.L. Sontag, and T.M. Gibbins, et al. 2019. Physiologically based pharmacokinetic modeling of salivary concentrations for noninvasive biomonitoring of 2,4-dichlorophenoxyacetic acid (2,4-D). Toxicological Sciences 171, no. 2:330–343. PNNL-SA-143610. doi:10.1093/toxsci/kfz206Han Q., M. Ur Rehman, J. Wang, A. Rykov, O.Y. Gutierrez-Tinoco, Y. Zhao, and S. Wang, et al. 2019. The synergistic effect between Ni sites and Ni-Fe alloy sites on hydrodeoxygenation of lignin-derived phenols. Applied Catalysis B: Environmental 253. PNNL-SA-143280. doi:10.1016/j.apcatb.2019.04.065Han Y., K. Liu, M.A. Sinnwell, L. Liu, H. Huang, and P.K. Thallapally. 2019. Direct Observation of Li+ Ions Trapped in a Mg2+-Templated Metal- Organic Framework. Inorganic Chemistry 58, no. 14:8922-8926. PNNL-SA-147562. doi:10.1021/acs.inorgchem.9b01207Han Y., M.A. Sinnwell, S.J. Teat, M.L. Sushko, M.E. Bowden, Q. Miller, and H.T. Schaef, et al. 2019. Desulfurization Efficiency Preserved in a Heterometallic MOF: Synthesis and Thermodynamically Controlled Phase Transition. Advanced Science 6, no. 7:1802056. PNNL-SA-136448. doi:10.1002/advs.201802056Hensley A., Y. Wang, and J. Mcewen. 2019. The partial reduction of clean and doped a-Fe2O3(0001) from first principles. Applied Catalysis A: General 582. PNNL-SA-147349. doi:10.1016/j.apcata.2019.02.019Hirscher M., S. Autrey, and S. Orimo. 2019. Hydrogen Energy. ChemPhysChem 20, no. 10:1157-1157. PNNL-SA-143944. doi:10.1002/cphc.201900429Hochella M.F., D. Mogk, J. Ranville, I. Allen, G. Luther, L. Marr, and B.P. McGrail, et al. 2019. Natural, incidental, and engineered nanomaterials and their impacts on the Earth system. Science 363, no. 6434:Article number eaau8299. PNNL-SA-138605. doi:10.1126/science.aau8299Hoeke V., L. Tociu, D.A. Case, L.C. Seefeldt, S. Raugei, and B. Hoffman. 2019. High resolution ENDOR spectroscopy combined with quantum chemical calculations reveals the structure of the nitrogenase Janus intermediate E4(4H). Journal of the American Chemical Society 141, no. 30:11984-11996. PNNL-SA-143095. doi:10.1021/jacs.9b04474Hong W., M. Kitta, N. Tsumori, Y. Himeda, S. Autrey, and Q. Xu. 2019. Immobilization of highly active bimetallic PdAu nanoparticles onto nanocarbons for dehydrogenation of formic acid. Journal of Materials Chemistry A 7, no. 32:18835-18839. PNNL-SA-148310. doi:10.1039/c9ta06014fHou G., and X. Wang. 2019. Spectroscopic Signature of Proton Location in Proton Bound HSO4-•H+•X- (X = F, Cl, Br, and I) Clusters. The Journal of Physical Chemistry Letters 10, no. 21:6714-6719. PNNL-SA-145375. doi:10.1021/acs.jpclett.9b02663Hou G., M. Valiev, and X. Wang. 2019. Sulfuric acid and aromatic carboxylate clusters H2SO4•ArCOO-: structures, properties, and their relevance to the initial aerosol nucleation. International Journal of Mass Spectrometry 439. PNNL-SA-140519. doi:10.1016/j.ijms.2019.02.001Hrovat D., X. Wang, and W. Borden. 2019. Calculations on 1,8-Naphthoquinone Predict that the Ground State of this Diradical Is a Singlet. Journal of Computational Chemistry 40, no. 1:119-126. PNNL-SA-135146. doi:10.1002/jcc.25551Hu J.Z., N.R. Jaegers, Y. Chen, K. Han, H. Wang, V. Murugesan, and K.T. Mueller. 2019. Adsorption and thermal decomposition of electolytes on nanometer magnesium oxide: An in situ 13C MAS NMR study. ACS Applied Materials & Interfaces 11, no. 42:38689-38696. PNNL-SA-144709. doi:10.1021/acsami.9b11888Hu Y., F. Li, C. Liu, K.M. Rosso, and Z. Shi. 2019. Iron Redox Chemistry and Its Environmental Impact: A Virtual Special Issue. ACS Earth and Space Chemistry 3, no. 11:2374-2375. PNNL-SA-148233. doi:10.1021/acsearthspacechem.9b00282Huang X., Y. Chen, E.D. Walter, M. Zong, Y. Wang, X. Zhang, and O. Qafoku, et al. 2019. Facet-Specific Photocatalytic Degradation of Organics by Heterogeneous Fenton Chemistry on Hematite Nanoparticles. Environmental Science & Technology 53, no. 17:10197-10207. PNNL-SA-146189. doi:10.1021/acs.est.9b02946Hufschmid R.D., E.M. Teeman, B.L. Mehdi, K.M. Krishnan, and N.D. Browning. 2019. Observing the colloidal stability of iron oxide nanoparticles in situ. Nanoscale 11, no. 27:13098-13107. PNNL-SA-147663. doi:10.1039/c9nr03709hHujova M., J. Klouzek, J. Klouzek, D.A. Cutforth, S. Lee, M.D. Miller, and B.P. McCarthy, et al. 2019. Cold-cap formation from a slurry feed during nuclear waste vitrification. Ceramics International 45, no. 5:6405-6412. PNNL-SA-143030. doi:10.1016/j.ceramint.2018.12.127Jaegers N.R., J. Lai, Y. He, E.D. Walter, D.A. Dixon, M. Vasiliu, and Y. Chen, et al. 2019. Mechanism by which Tungsten Oxide Promotes the Activity of Supported V2O5/TiO2 Catalysts for NOX Abatement: Structural Effects Revealed by 51V MAS NMR Spectroscopy. Angewandte Chemie International Edition 58, no. 36:12609-12616. PNNL-SA-141251. doi:10.1002/anie.201904503Jaegers N.R., K. Khivantsev, L. Kovarik, D.W. Klas, J.Z. Hu, Y. Wang, and J. Szanyi. 2019. Catalytic activation of ethylene C-H bonds on uniform d8 Ir(I) and Ni(II) cations in zeolites: toward molecular level understanding of ethylene polymerization on heterogeneous catalysts. Catalysis Science & Technology 9, no. 23:6570–6576. PNNL-SA-148436. doi:10.1039/C9CY01442JJan A., J. Delaye, S. Gin, and S.N. Kerisit. 2019. Molecular dynamics simulation of ballistic effects in simplified nuclear waste glasses. Journal of Non-crystalline Solids 505. PNNL-SA-138390. doi:10.1016/j.jnoncrysol.2018.11.021Jan A., J. Delaye, S. Gin, and S.N. Kerisit. 2019. Monte Carlo Simulation of the Corrosion of Irradiated Simplified Nuclear Waste Glasses. Journal of Non-crystalline Solids 519. PNNL-SA-140805. doi:10.1016/j.jnoncrysol.2019.05.025Jana S., N.R. Overman, A. Devaraj, L.E. Sweet, C.A. Lavender, and V.V. Joshi. 2019. Discontinuous Precipitation in U-10 wt.%Mo Alloy: Reaction Kinetics, Effect of Prior gamma-UMo Microstructure, the Role of Grain-Boundary Misorientation, and the Effect of Ternary Alloying Addition. JOM. The Journal of the Minerals, Metals and Materials Society 71, no. 8:2770-2779. PNNL-SA-141543. doi:10.1007/s11837-019-03588-4Jia H., L. Zou, P. Gao, X. Cao, W. Zhao, Y. He, and M.H. Engelhard, et al. 2019. High-performance silicon anodes enabled by nonflammable localized high-concentration electrolytes. Advanced Energy Materials 9, no. 31:Article No. 1900784. PNNL-SA-141600. doi:10.1002/aenm.201900784Jiang W., M.A. Conroy, K. Kruska, M.J. Olszta, T.C. Droubay, J.M. Schwantes, and C.A. Taylor, et al. 2019. In situ Study of Particle Precipitation in Metal-doped CeO2 during Thermal Treatment and Ion Irradiation for Emulation of Irradiating Fuels. Journal of Physical Chemistry C 123, no. 4:2591-2601. PNNL-SA-139442. doi:10.1021/acs.jpcc.8b11027Jiao F., X. Wu, T. Jian, S. Zhang, H. Jin, P. He, and C. Chen, et al. 2019. Hierarchical Assembly of Peptoid-Based Cylindrical Micelles Exhibiting Efficient Resonance Energy Transfer in Aqueous Solution. Angewandte Chemie International Edition 58, no. 5:12223-12230. PNNL-SA-148211. doi:10.1002/anie.201904598Jin B., M.L. Sushko, Z. Liu, X. Cao, C. Jin, and R. Tang. 2019. Understanding anisotropic growth of Au penta-twinned nanorods by liquid cell transmission electron microscopy. The Journal of Physical Chemistry Letters 10, no. 7:1443–1449. PNNL-SA-142145. doi:10.1021/acs.jpclett.9b00164Jin H., T. Jian, Y. Ding, Y. Chen, P. Mu, L. Wang, and C. Chen. 2019. Solid-Phase Synthesis of Three-Armed Star-Shaped Peptoids and Their Hierarchical Self-Assembly. Biopolymers 110, no. 4:e23258. PNNL-SA-140649. doi:10.1002/bip.23258Jin Y., L. Zou, L. Liu, M.H. Engelhard, R.L. Patel, Z. Nie, and K. Han, et al. 2019. Joint charge storage for high-rate aqueous zinc-manganese dioxide batteries. Advanced Materials 31, no. 29:Article No. 1900567. PNNL-SA-140329. doi:10.1002/adma.201900567Johnson L.E., B. Ginovska, A.W. Fenton, and S. Raugei. 2019. Chokepoints in Mechanical Coupling Associated with Allosteric Proteins: The Pyruvate Kinase Example. Biophysical Journal 116, no. 9:1598-1608. PNNL-SA-140742. doi:10.1016/j.bpj.2019.03.026Johnson S., S.P. Heins, C. Klug, E.S. Wiedner, R.M. Bullock, and S. Raugei. 2019. Design and reactivity of pentapyridyl metal complexes for ammonia oxidation. Chemical Communications 55, no. 35:5083-5086. PNNL-SA-141391. doi:10.1039/C9CC01249DJones B.M., A. Aleksandrov, X. Zhang, K.M. Rosso, and T.M. Orlando. 2019. Electron- and Thermal-Stimulated Synthesis of Water on Boehmite (y-AlOOH) Nanoplates. Journal of Physical Chemistry C 123, no. 31:18986-18992. PNNL-SA-145568. doi:10.1021/acs.jpcc.9b03927Kamphaus E.P., M.S. Angarita-Gomez, X. Qin, M. Shao, M.H. Engelhard, K.T. Mueller, and V. Murugesan, et al. 2019. Role of inorganic surface layer on solid electrolyte interphase evolution at Li-metal anodes. ACS Applied Materials & Interfaces 11, no. 34:31467-31476. PNNL-SA-143135. doi:10.1021/acsami.9b07587Kaspar T.C., C.L. Arendt, D.L. Neal, S.L. Riechers, C.E. Rutherford, A.L. Schemer-Kohrn, and S.R. Spurgeon, et al. 2019. Characterization of surface layers formed on DU10Mo ingots after processing steps and high humidity exposure. Journal of Nuclear Materials 514. PNNL-SA-136846. doi:10.1016/j.jnucmat.2018.11.022Kaspar T.C., J.V. Ryan, C.G. Pantano, J.A. Rice, C. Trivelpiece, N. Hyatt, and C.L. Corkhill, et al. 2019. Physical and optical properties of the International Simple Glass. npj Materials Degradation 3. PNNL-SA-134932. doi:10.1038/s41529-019-0069-2Kaspar T.C., P.V. Sushko, S.R. Spurgeon, M.E. Bowden, D.J. Keavney, R.B. Comes, and S. Saremi, et al. 2019. Electronic structure and band alignment of LaMnO3 / SrTiO3 polar / non-polar heterojunctions. Advanced Materials Interfaces 6, no. 1:1801428. PNNL-SA-137669. doi:10.1002/admi.201801428Kautz E.J., D. Burkes, V.V. Joshi, C.A. Lavender, and A. Devaraj. 2019. Nanoscale spatially resolved mapping of uranium enrichment. Scientific Reports 9, no. 1:Article No. 12302. PNNL-SA-139895. doi:10.1038/s41598-019-48479-5Kerisit S.N., and M.P. Prange. 2019. Ab Initio Molecular Dynamics Simulation of Divalent Metal Cation Incorporation in Calcite: Implications for Interpreting X-Ray Absorption Spectroscopy Data. ACS Earth and Space Chemistry 3, no. 11:2582-2592. PNNL-SA-146667. doi:10.1021/acsearthspacechem.9b00247Kerisit S.N., J. Du, and J. Du. 2019. Monte Carlo Simulation of Borosilicate Glass Dissolution using Molecular Dynamics-Generated Glass Structures. Journal of Non-crystalline Solids 522. PNNL-SA-143886. doi:10.1016/j.jnoncrysol.2019.119601Kerisit S.N., Z. Shen, M.P. Prange, and E.S. Ilton. 2019. Separation of Radiolytic Species at the Boehmite-Water Interface. Journal of Physical Chemistry C 123, no. 25:15534-15539. PNNL-SA-140823. doi:10.1021/acs.jpcc.9b02144Kessenich B.L., N. Pokhrel, E. Nakouzi, C.J. Newcomb, M. Flury, L. Maibaum, and J.J. De Yoreo. 2019. Connecting wettability, topography, and chemistry in a simple lipid-montmorillonite system. Journal of Colloid and Interface Science 555. PNNL-SA-150096. doi:10.1016/j.jcis.2019.07.075Khan M.H., M. Halappanavar, T.J. Hagge, K. Kowalski, A. Pothen, and S. Krishnamoorthy. 2019. Mapping Arbitrarily Sparse Two-body Interactions on One-dimensional Quantum Circuits. In IEEE 26th International Conference on High Performance Computing, Data, and Analytics (HiPC 2019), December 17-20, Hyderabad, India, 52-62. Los Alamitos, California:IEEE Computer Society. PNNL-SA-144919. doi:10.1109/HiPC.2019.00018Khivantsev K., N.R. Jaegers, L. Kovarik, S. Prodinger, M.A. Derewinski, Y. Wang, and F. Gao, et al. 2019. Palladium/Beta Zeolite Passive NOx Adsorbers (PNA): Clarification of PNA Chemistry and the Effects of CO and Zeolite Crystallite Size on PNA Performance. Applied Catalysis A: General 569. PNNL-SA-137831. doi:10.1016/j.apcata.2018.10.021Klug C., W.G. Dougherty, W.S. Kassel, and E.S. Wiedner. 2019. Electrocatalytic Hydrogen Production by a Nickel Complex Containing a Tetradentate Phosphine Ligand. Organometallics 38, no. 6:1269-1279. PNNL-SA-136666. doi:10.1021/acs.organomet.8b00548Kochanov R.V., I.E. Gordon, L.S. Rothman, K.P. Shine, K.P. Shine, S.W. Sharpe, and T.J. Johnson, et al. 2019. Infrared absorption cross-sections in HITRAN2016 and beyond: Expansion for climate, environment, and atmospheric applications. Journal of Quantitative Spectroscopy and Radiative Transfer 230. PNNL-SA-136605. doi:10.1016/J.JQSRT.2019.04.001Kollias L., D. Cantu Cantu, M.A. Tubbs, R.J. Rousseau, V. Glezakou, and M. Salvalaglio. 2019. Molecular Level Understanding of the Free Energy Landscape in Early Stages of Metal-Organic Framework Nucleation. Journal of the American Chemical Society 141, no. 14:6073-6081. PNNL-SA-137278. doi:10.1021/jacs.9b01829Kolsnikov A.I., L.M. Anovitz, F.C. Hawthorne, A.A. Podlesnyak, and G.K. Schenter. 2019. Effect of fine-tuning pore structures on the dynamics of confined water. Journal of Chemical Physics 150, no. 20:Article number 204706. PNNL-SA-142207. doi:10.1063/1.5096771Kouzes R.T., E.R. Siciliano, J.E. Tanner, and G.A. Warren. 2019. Testing Requirements for Active Interrogation Systems. Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 922. PNNL-SA-135054. doi:10.1016/j.nima.2018.12.088Kovarik L., A. Devaraj, C.A. Lavender, and V.V. Joshi. 2019. Crystallographic and Compositional Analysis of impurity phase: U2MoSi2C in UMo Alloys. Journal of Nuclear Materials 519. PNNL-SA-140234. doi:10.1016/j.jnucmat.2019.03.044Kovarik L., M.E. Bowden, D. Shi, J. Szanyi, and C.H. Peden. 2019. Structural Intergrowth in delta-Al2O3. Journal of Physical Chemistry C 123, no. 14:9454-9460. PNNL-SA-138049. doi:10.1021/acs.jpcc.8b10135Kuchibhatla S.V., A.S. Karakoti, A.E. Vasdekis, C.F. Windisch, S. Seal, S. Thevuthasan, and D.R. Baer. 2019. An unexpected phase transformation of ceria nanoparticles in aqueous media. Journal of Materials Research 34, no. 3:465-473. PNNL-SA-137435. doi:10.1557/jmr.2018.490Kumar N., J.M. Darmon, C.J. Weiss, M.L. Helm, S. Raugei, and R.M. Bullock. 2019. Outer Coordination Sphere Proton Relay Base and Proximity Effects on Hydrogen Oxidation with Iron Electrocatalysts. Organometallics 38, no. 6:1391-1396. PNNL-SA-139298. doi:10.1021/acs.organomet.8b00805Kumar R., A.J. Karkamkar, M.E. Bowden, and S. Autrey. 2019. Solid state hydrogen rich boron-nitrogen compounds for energy storage. Chemical Society Reviews 48, no. 21:5350-5380. PNNL-SA-146182. doi:10.1039/c9cs00442dKunwar D., S. Zhou, A. DelaRiva, E.J. Peterson, H. Xiong, X.I. Pereira Hernandez, and S.C. Purdy, et al. 2019. Stabilizing High Metal Loadings of Thermally Stable Platinum Single Atoms on an Industrial Catalyst Support. ACS Catalysis 9, no. 5:3978-3990. PNNL-SA-141231. doi:10.1021/acscatal.8b04885Kuo C., Y. Lu, L. Kovarik, M.H. Engelhard, and A.M. Karim. 2019. Structure Sensitivity of Acetylene Semi-Hydrogenation on Pt Single Atoms and Subnanometer Clusters. ACS Catalysis 9, no. 12:11030-11041. PNNL-SA-144951. doi:10.1021/acscatal.9b02840Laubach S.E., R. Lander, L.J. Criscenti, L.M. Anovitz, J. Urai, R. Pollyea, and J.N. Hooker, et al. 2019. The Role of Chemistry in Fracture Pattern Development and Opportunities to Advance Interpretations of Geological Materials. Reviews of Geophysics 57, no. 3:1065-1111. PNNL-SA-141962. doi:10.1029/2019RG000671Laureanti J.A., G.W. Buchko, S. Katipamula, Q. Su, J.C. Linehan, O. Zadvornyy, and J.W. Peters, et al. 2019. Protein Scaffold Activates Catalytic CO2 Hydrogenation by a Rhodium Bis(diphosphine) Complex. ACS Catalysis 9, no. 1:620-625. PNNL-SA-135805. doi:10.1021/acscatal.8b02615Laureanti J.A., M. O'Hagan, and W.J. Shaw. 2019. Chicken fat for catalysis: a scaffold is as important for molecular complexes for energy transformations as it is for enzymes in catalytic function. Sustainable Energy & Fuels 3, no. 12:3260-3278. PNNL-SA-141749. doi:10.1039/C9SE00229DLee J., E. Nakouzi, D. Xiao, Z. Wu, M. Song, C. Ophus, and J. Chun, et al. 2019. Interplay between Short and Long-Ranged Forces Leading to the Formation of Ag Nanoparticle Superlattice. Small 15, no. 33:Article Number 1901966. PNNL-SA-142641. doi:10.1002/smll.201901966Lee M., V. Glezakou, R.J. Rousseau, and B.P. McGrail. 2019. Molecular simulation of the catalytic regeneration of nBuLi through a hydrometallation route. Inorganic Chemistry 58, no. 5:3033-3040. PNNL-SA-138686. doi:10.1021/acs.inorgchem.8b02910Lehmann M., G. Yang, D. Gilmer, K. Han, E.C. Self, R. Ruther, and S. Ge, et al. 2019. Tailored Crosslinking of Poly(Ethylene Oxide) Enables Mechanical Robustness and Improved Sodium-Ion Conductivity. Energy Storage Materials 21. PNNL-SA-146061. doi:10.1016/j.ensm.2019.06.028Li G., Q. Shen, Z. Yang, S. Kou, F. Zhang, W. Zhang, and H. Guo, et al. 2019. Photocatalytic behaviors of epitaxial BiVO4 (010) thin films. Applied Catalysis B: Environmental 248. PNNL-SA-136328. doi:10.1016/j.apcatb.2019.02.028Li R., Q. Yuan, Z. Yang, E. Apra, Z. Li, V.A. Azov, and K. Kirakci, et al. 2019. Photoelectron spectroscopy of [Mo6X14]2- dianions (X = Cl - I). Journal of Chemical Physics 151, no. 19:Article No. 194310. PNNL-SA-148045. doi:10.1063/1.5130185Li T., Y. Wang, M. Li, J. Li, L. Chang, and Z. Wang. 2019. Study on the Impacts of Capillary Number and Initial Water Saturation on the Residual Gas Distribution by NMR. Energies 12, no. 14:Article Number 2714. PNNL-SA-145434. doi:10.3390/en12142714Li Y., C. Wang, M. Song, D. Li, X. Zhang, and Y. Liu. 2019. TiO2-x/CoOx photocatalyst sparkles in photothermocatalytic reduction of CO2 with H2O steam. Applied Catalysis B: Environmental 243. PNNL-SA-136140. doi:10.1016/j.apcatb.2018.11.022Li Y., I.A. Murphy, Y. Chen, F. Li, X. Wang, S. Wang, and D. Hubble, et al. 2019. A multi-functional interface derived from thiol-modified mesoporous carbon in lithium–sulfur batteries. Journal of Materials Chemistry A 7, no. 21:13372-13381. PNNL-SA-144283. doi:10.1039/c9ta02743bLi Z., Z. Hu, Y. Jiang, Q. Yuan, H. Sun, X. Wang, and Z. Sun. 2019. Electronic structures and binding motifs of sodium polysulfide clusters NaSn- (n = 5-9): a joint negative ion photoelectron spectroscopy and computational investigation. Journal of Chemical Physics 150, no. 24:Article number 244305. PNNL-SA-142853. doi:10.1063/1.5100733Liang K., S. Pakhira, Z. Yang, A. Nijamudheen, L. Ju, M. Wang, and C.I. Aguirre-Velez, et al. 2019. S-Doped MoP Nanoporous Layer Towards High-Efficiency Hydrogen Evolution in pH-Universal Electrolyte. ACS Catalysis 9, no. 1:651-659. PNNL-SA-139297. doi:10.1021/acscatal.8b04291Liao Q., L. Liu, S. Johnson, C. Klug, E.S. Wiedner, R.M. Bullock, and D.L. DuBois. 2019. Evaluation of Attractive Interactions in the Second Coordination Sphere of Iron Complexes Containing Pendant Amines. Dalton Transactions 48, no. 15:4867-4878. PNNL-SA-141710. doi:10.1039/c9dt00708cLigare M.R., J.U. Reveles Ramirez, N. Govind, G.E. Johnson, and J. Laskin. 2019. Influence of Interligand Interactions and Core-Charge Distribution on Gold Cluster Stability: Enthalpy vs Entropy. Journal of Physical Chemistry C 123, no. 40:24899-24911. PNNL-SA-136687. doi:10.1021/acs.jpcc.9b06597Lim Z., N. Quackenbush, A. Penn, M. Chrysler, M.E. Bowden, Z. Zhu, and J. Ablett, et al. 2019. Charge Transfer and Built-in Electric Fields between a Crystalline Oxide and Silicon. Physical Review Letters 123, no. 2:Article No.026805. PNNL-SA-138000. doi:10.1103/PhysRevLett.123.026805Lim Z., N. Quackenbush, A. Penn, M. Chrysler, M.E. Bowden, Z. Zhu, and J. Ablett, et al. 2019. Charge Transfer and Built-in Electric Fields Between a Crystalline Oxide and Silicon. Physical Review Letters 123, no. 2:Article Number 026805. PNNL-SA-144010. doi:10.1103/PhysRevLett.123.026805Lin B., A. Wang, Y. Guo, Y. Ding, Y. Guo, L. Wang, and W. Zhan, et al. 2019. Ambient temperature NO adsorber derived from pyrolysis of Co-MOF(ZIF-67). ACS Omega 4, no. 5:9542-9551. PNNL-SA-141823. doi:10.1021/acsomega.9b00763Link K.A., G. Spurzem, A. Tuladhar, Z.A. Jessamy-Chase, Z. Wang, H. Wang, and R.A. Walker. 2019. Cooperative Adsorption of Trehalose to DPPC Monolayers at the Water-Air Interface Studied with Vibrational Sum Frequency Generation. Journal of Physical Chemistry B 123, no. 42:8931-8938. PNNL-SA-146720. doi:10.1021/acs.jpcb.9b07770Link K.A., G. Spurzem, A. Tuladhar, Z.A. Jessamy-Chase, Z. Wang, H. Wang, and R.A. Walker. 2019. Organic Enrichment at Aqueous Interfaces: Cooperative Adsorption of Glucuronic Acid to DPPC Monolayers Studied with Vibrational Sum Frequency Generation. Journal of Physical Chemistry A 123, no. 26:5621-5632. PNNL-SA-144535. doi:10.1021/acs.jpca.9b02255Liu H., A.J. Jenkins, A. Wildman, M.J. Frisch, F. Lipparini, B. Mennucci, and X. Li. 2019. Time-dependent Complete Active Space Embedded in Polarizable Force Field. Journal of Chemical Theory and Computation 15, no. 3:1633-1641. PNNL-SA-142314. doi:10.1021/acs.jctc.8b01152Liu J., E. Jia, L. Wang, K.A. Stoerzinger, D. Zhou, C. Tang, and X. Yin, et al. 2019. Tuning the Electronic Structure of LaNiO3 through Alloying with Strontium to Enhance Oxygen Evolution Activity. Advanced Science 6, no. 19:Article No: 1901073. PNNL-SA-141734. doi:10.1002/advs.201901073Liu J., H.T. Schaef, P.F. Martin, B.P. McGrail, and L.S. Fifield. 2019. Understanding H2 Evolution from the Decomposition of Di-butylmagnesium Isomers Using In-situ X-ray Diffraction Coupled with Mass Spectroscopy. ACS Applied Energy Materials 2, no. 7:5272–5278. PNNL-SA-119043. doi:10.1021/acsaem.9b00958Liu L., M.L. Sushko, E.C. Buck, X. Zhang, L. Kovarik, Z. Shen, and J. Tao, et al. 2019. Revisiting the Growth Mechanism of Hierarchical Semiconductor Nanostructures: The Role of Secondary Nucleation in Branch Formation. The Journal of Physical Chemistry Letters 10, no. 21:6827-6834. PNNL-SA-147896. doi:10.1021/acs.jpclett.9b02110Liu Q., B. Liu, Y. Zhang, T. Hu, Z. Lin, G. Liu, and X. Wang, et al. 2019. Biochar application as a tool to decrease soil nitrogen losses (NH3 volatilization, N2O emissions, and N leaching) from croplands: Options and mitigation strength in a global perspective. Global Change Biology 25, no. 6:2077-2093. PNNL-SA-127766. doi:10.1111/gcb.14613Lopez-Ruiz J.A., E.M. Andrews, S.A. Akhade, M. Lee, K. Koh, U. Sanyal, and S.F. Yuk, et al. 2019. Understanding the role of metal and molecular structure on the electrocatalytic hydrogenation of oxygenated organic compounds. ACS Catalysis 9, no. 11:9964-9972. PNNL-SA-145115. doi:10.1021/acscatal.9b02921Lu Y., C. Kuo, L. Kovarik, A.S. Hoffman, A. Boubnov, D.M. Driscoll, and J.R. Morris, et al. 2019. A Versatile Approach for Quantification of Surface Site Fractions using Reaction Kinetics: The Case of CO Oxidation on Supported Ir Single Atoms and Nanoparticles. Journal of Catalysis 378. PNNL-SA-146617. doi:10.1016/j.jcat.2019.08.023Lu Y., J. Wang, L. Yu, L. Kovarik, X. Zhang, A.S. Hoffman, and A. Gallo, et al. 2019. Identification of the Active Complex for CO Oxidation Over Single-Atom Ir-on-MgAl2O4 Catalysts. Nature Catalysis 2, no. 2:149-156. PNNL-SA-138518. doi:10.1038/s41929-018-0192-4Luo J., J. Zhu, D. Tuo, Q. Yuan, L. Wang, X. Wang, and Y. Ao, et al. 2019. Macrocycle-Directed Construction of Tetrahedral Anion-pi Receptors for Nesting Anions with Complementary Geometry. Chemistry - A European Journal 25, no. 58:13275-13279. PNNL-SA-143134. doi:10.1002/chem.201903272Luo Y., Y. Song, M. Wang, T. Jian, S. Ding, P. Mu, and Z. Liao, et al. 2019. Bioinspired Peptoid Nanotubes for Targeted Tumor Cell Imaging and Chemo-Photodynamic Therapy. Small 15, no. 43:Article Number 1902485. PNNL-SA-147458. doi:10.1002/smll.201902485Maity K., K. Nath, M.A. Sinnwell, R.K. Motkuri, P.K. Thallapally, and K. Biradha. 2019. Isoreticular Expansion of Metal–Organic Frameworks via Pillaring of Metal Templated Tunable Building Layers: Hydrogen Storage and Selective CO2 Capture. Chemistry - A European Journal 25, no. 64:14500-14505. PNNL-SA-150238. doi:10.1002/chem.201902491Malhotra D., D. Cantu Cantu, P.K. Koech, D.J. Heldebrant, A.J. Karkamkar, F. Zheng, and M.D. Bearden, et al. 2019. Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 Capture. ACS Sustainable Chemistry & Engineering 7, no. 8:7535-7542. PNNL-SA-139613. doi:10.1021/acssuschemeng.8b05481March A.M., G. Doumy, A. Andersen, A. Al Haddad, Y. Kumagai, M. Tu, and J. Bang, et al. 2019. Elucidation of the Photoaquation Reaction Mechanism in Ferrous Hexacyanide using Synchrotron X-rays with Sub-Pulse-Duration Sensitivity. Journal of Chemical Physics 151, no. 14:Article Number 144306. PNNL-SA-144898. doi:10.1063/1.5117318Mayer M., V. Van Lessen, M. Rohdenburg, G. Hou, Z. Yang, R.M. Exner, and E. Apra, et al. 2019. Rational design of an argon-binding superelectrophilic anion. Proceedings of the National Academy of Sciences (PNAS) 116, no. 17:8167–8172. PNNL-SA-140803. doi:10.1073/pnas.1820812116McBriarty M.E., J. Stubbs, P. Eng, and K.M. Rosso. 2019. Reductive Dissolution Mechanisms at the Hematite-Electrolyte Interface Probed by In Situ X-ray Scattering. Journal of Physical Chemistry C 123, no. 13:8077-8085. PNNL-SA-140198. doi:10.1021/acs.jpcc.8b07413Medasani B.K., M.L. Sushko, K.M. Rosso, D.K. Schreiber, and S.M. Bruemmer. 2019. Temperature Dependence of Self-diffusion in Cr2O3 from First Principles. Journal of Physical Chemistry C 123, no. 36:22139-22150. PNNL-SA-146424. doi:10.1021/acs.jpcc.9b03218Mehdi B.L., A. Stevens, L. Kovarik, N. Jiang, H.S. Mehta, A.V. Liyu, and S.M. Reehl, et al. 2019. Controlling the Spatio-Temporal Dose Distribution During STEM Imaging by Subsampled Acquisition: In-Situ Observations of Kinetic Processes in Liquids. Applied Physics Letters 115, no. 6:Article Number 063102. PNNL-SA-145156. doi:10.1063/1.5096595Mehta H.S., Y. Chen, J.A. Sears, E.D. Walter, M. Campos, J. Kothandaraman, and D.J. Heldebrant, et al. 2019. A Novel High-Temperature MAS Probe with Optimized Temperature Gradient across Sample Rotor for In-situ Monitoring of High-Temperature High-Pressure Chemical Reactions. Solid State Nuclear Magnetic Resonance 102. PNNL-SA-143153. doi:10.1016/j.ssnmr.2019.06.003Mei D., F. Gao, J. Szanyi, and Y. Wang. 2019. Mechanistic insight into the passive NOx adsorption in the highly dispersed Pd/HBEA zeolite. Applied Catalysis A: General 569. PNNL-SA-154539. doi:10.1016/j.apcata.2018.10.037Miller Q., D.A. Dixon, S.D. Burton, E.D. Walter, D.W. Hoyt, A.S. Mcneill, and J. Moon, et al. 2019. Surface-Catalyzed Oxygen Exchange during Mineral Carbonation in Nanoscale Water Films. Journal of Physical Chemistry C 123, no. 20:12871-12885. PNNL-SA-141756. doi:10.1021/acs.jpcc.9b02215Miller Q., H.T. Schaef, J. Kaszuba, G. Gadikota, B.P. McGrail, and K.M. Rosso. 2019. Quantitative Review of Olivine Carbonation Kinetics: Reactivity Trends, Mechanistic Insights, and Research Frontiers. Environmental Science & Technology Letters 6, no. 8:431-442. PNNL-SA-143712. doi:10.1021/acs.estlett.9b00301Miller Q., H.T. Schaef, S.K. Nune, K. Jung, J.A. Burghardt, P.F. Martin, and M.S. Prowant, et al. 2019. Geophysical Monitoring with Seismic Metamaterial Contrast Agents. In Unconventional Resources Technology Conference (URTeC 2019), July 22-24, 2019, Denver, CO, Paper No 1123. Richardson, Texas:Society of Petroleum Engineers. PNNL-SA-148890. doi:10.15530/urtec-2019-1123Miller Q., J. Kaszuba, H.T. Schaef, M.E. Bowden, B.P. McGrail, and K.M. Rosso. 2019. Anomalously low activation energy of nanoconfined MgCO3 precipitation. Chemical Communications 55, no. 48:6835-6837. PNNL-SA-141004. doi:10.1039/c9cc01337gMozaffari S., W. Li, M. Dixit, S. Seifert, B. Lee, L. Kovarik, and G. Mpourmpakis, et al. 2019. The role of nanoparticle size and ligand coverage in size focusing of colloidal metal nanoparticles. Nanoscale Advances 1, no. 10:4052–4066. PNNL-SA-161898. doi:10.1039/c9na00348gMu L., H. Qingping, Z. Yang, Y. Zhang, M.M. Rahman, D.J. Kautz, and E. Sun, et al. 2019. Water-Processable P2-Na0.67Ni0.22Cu0.11Mn0.56Ti0.11O2 Cathode Material for Sodium Ion Batteries. Journal of the Electrochemical Society 166, no. 2:A251-A257. PNNL-SA-140657. doi:10.1149/2.0881902jesMuller K., H. Foerstendorf, R. Steudtner, S. Tsushima, M. Kumke, G. Lefevre, and J. Rothe, et al. 2019. Interdisciplinary round-robin test on molecular spectroscopy of the U(VI) acetate system. ACS Omega 4, no. 5:8167-8177. PNNL-SA-134583. doi:10.1021/acsomega.9b00164Muller K., H. Foerstendorf, R. Steudtner, S. Tsushima, M. Kumke, G. Lefevre, and J. Rothe, et al. 2019. Interdisciplinary Round-Robin Test on Molecular Spectroscopy of the U(VI) Acetate System. ACS Omega 4, no. 5:8167-8177. PNNL-SA-143380. doi:10.1021/acsomega.9b00164Murugesan V., J. Cho, N. Govind, A. Andersen, M.J. Olszta, K. Han, and G. Li, et al. 2019. Lithium Insertion Mechanism in Iron Fluoride Nanoparticles Prepared by Catalytic Decomposition of Fluoropolymer. ACS Applied Energy Materials 2, no. 3:1832-1843. PNNL-SA-138144. doi:10.1021/acsaem.8b01983Murugesan V., M.J. Gray, M.F. Guo, H.M. Job, L. Kovarik, A. Devaraj, and S. Thevuthasan, et al. 2019. Thermally Activated Nucleation and Growth of Cobalt and Nickel Oxide Nanoparticles on Porous Silica. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 37, no. 3:Article No. 031101. PNNL-SA-121414. doi:10.1116/1.5080448Mutlu E., K. Kowalski, and S. Krishnamoorthy. 2019. Toward Generalized Tensor Algebra for ab initio Quantum Chemistry Methods. In Proceedings of th 6th ACM SIGPLAN International Workshop on Libraries, Languages, and Compilers for Array Programming (ARRAY 2019), June 22, 2019, Phoeniz, AZ, 46-56. New York, New York:ACM. PNNL-SA-142686. doi:10.1145/3315454.3329958Myers T.L., R.G. Tonkyn, J.S. Loring, A.M. Oeck, C.A. Banach, R.M. Francis, and Y. Su, et al. 2019. Accurate Optical Constants for Liquids in the Near-Infrared: Improved Methods for Obtaining the n and k Constants from 1 to 4 Microns. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XX, April 14-18, 2019, Baltimore, MD. Proceedings of the SPIE, edited by JA Guicheteau and CR Howle, 11010, Article No. 11010O. Bellingham, Washington:SPIE. PNNL-SA-142990. doi:10.1117/12.2519499Myers T.L., R.M. Francis, C.A. Banach, S.D. Burton, A.M. Oeck, T.J. Johnson, and R. Furstenberg, et al. 2019. Obtaining the complex optical constants n and k via quantitative absorption measurements in KBr pellets. In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XX, April 14-18, 2019, Baltimore, MD. Proceedings of the SPIE, edited by JA Guicheteau and CR Howle, 11010, Article No. 110100M. Bellingham, Washington:SPIE. PNNL-SA-142891. doi:10.1117/12.2519503Myers T.L., T.J. Johnson, N.B. Gallagher, B.E. Bernacki, T.N. Beiswenger, J.E. Szecsody, and R.G. Tonkyn, et al. 2019. Hyperspectral Imaging of Minerals in the Longwave Infrared: The Use of Laboratory Directional-Hemispherical Reference Measurements for Field Exploration Data. Journal of Applied Remote Sensing 13, no. 3:034527. PNNL-SA-142826. doi:10.1117/1.JRS.13.034527Myslik J.W., S.I. Alvis, I.J. Arnquist, F.T. Avignone, A.S. Barabash, C.J. Barton, and F. Bertrand, et al. 2019. Recent results from the Majorana Demonstrator. In Proceedings of the 39th International Conference on High Energy Physics (ICHEP2018), July 4-11, Seoul, South Korea, Paper No. 635. PNNL-SA-139127. doi:10.22323/1.340.0635Neill T.S., K. Morris, C. Pearce, L. Abrahamsen-Mills, L. Kovarik, S. Kellet, and B. Rigby, et al. 2019. Silicate stabilisation of colloidal UO2 produced by uranium metal corrosion. Journal of Nuclear Materials 526. PNNL-SA-146561. doi:10.1016/j.jnucmat.2019.151751Nelson N.C., M. Nguyen, V. Glezakou, R.J. Rousseau, and J. Szanyi. 2019. Carboxyl intermediate formation via an in situ-generated metastable active site during water-gas shift catalysis. Nature Catalysis 2, no. 10:916-924. PNNL-SA-141247. doi:10.1038/s41929-019-0343-2Niu X., Q. Shi, W. Zhu, D. Liu, H. Tian, S. Fu, and N. Cheng, et al. 2019. Unprecedented peroxidase-mimicking activity of single-atom nanozyme with atomically dispersed Fe–Nx moieties hosted by MOF derived porous carbon. Biosensors and Bioelectronics 142. PNNL-SA-145442. doi:10.1016/j.bios.2019.111495Notini L., D. Latta, A. Neumann, C.I. Pearce, M. Sassi, A.T. N'Diaye, and K.M. Rosso, et al. 2019. A Closer Look at Fe(II) Passivation of Goethite. ACS Earth and Space Chemistry 3, no. 12:2717-2725. PNNL-SA-150749. doi:10.1021/acsearthspacechem.9b00224Nune S.K., D. Lao, M.E. Bowden, H.T. Schaef, V.S. Vemuri, R.K. Motkuri, and B.P. McGrail. 2019. Investigation of Reactive Intermediates During the Synthesis of Di-n-butylmagnesium. Inorganica Chimica Acta 489. PNNL-SA-119108. doi:10.1016/j.ica.2019.01.035O'Callahan B.T., M. Hentschel, M.B. Raschke, P.Z. El-Khoury, and A. Lea. 2019. Ultrasensitive Tip- and Antenna-Enhanced Infrared Nanoscopy of Protein Complexes. Journal of Physical Chemistry C 123, no. 28:17505-17509. PNNL-SA-144661. doi:10.1021/acs.jpcc.9b05777Oeck A.M., R.G. Tonkyn, J.S. Loring, C.A. Banach, R.M. Francis, S.D. Burton, and B.E. Bernacki, et al. 2019. A Free Spectroscopic Databank of Optical Constants for Use in Optics Education and Modeling: complex refractive index data n and k from 1.0 to 25 um. In Fifteenth Conference on Education and Training in Optics and Photonics: ETOP 2019, edited by Anne-Sophie Poulin-Girard and Joseph A. Shaw, 11143, 111430H. PNNL-SA-144111. doi:10.1117/12.2532130Olarte M.V., K.O. Albrecht, J.T. Bays, E. Polikarpov, B. Maddi, J.C. Linehan, and M.J. O'Hagan, et al. 2019. Autoignition and Select Properties of Low Sample Volume Thermochemical Mixtures from Renewable Sources. Fuel 238. PNNL-SA-134830. doi:10.1016/j.fuel.2018.10.115Park S., K. Han, J. Lee, V. Murugesan, S. Lee, C. Koo, and J. Lee, et al. 2019. Evolution of Ion–Ion Interactions and Structures in Smectic Ionic Liquid Crystals. Journal of Physical Chemistry C 123, no. 33:20547-20557. PNNL-SA-146187. doi:10.1021/acs.jpcc.9b04056Parrish K.A., M.E. King, M.R. Ligare, G.E. Johnson, and H. Hernandez. 2019. Role of Sterics in Phosphine-Ligated Gold Clusters. Physical Chemistry Chemical Physics 21, no. 4:1689-1699. PNNL-SA-134177. doi:10.1039/C8CP04961KParruzot B., J.V. Ryan, J.L. George, R.K. Motkuri, J.F. Bonnett, L.M. Seymour, and M.A. Derewinski. 2019. Multi-glass investigation of Stage III glass dissolution behavior from 22 to 90 °C triggered by the addition of zeolite phases. Journal of Nuclear Materials 523. PNNL-SA-138413. doi:10.1016/j.jnucmat.2019.05.050Pegis M.L., D.J. Martin, C.F. Wise, A.C. Brezny, S. Johnson, L.E. Johnson, and N. Kumar, et al. 2019. Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin. Journal of the American Chemical Society 141, no. 20:8315-8326. PNNL-SA-141930. doi:10.1021/jacs.9b02640Peng B., R. Van Beeumen, D. Williams-Young, K. Kowalski, and C. Yang. 2019. Approximate Green’s Function Coupled Cluster A Method Employing Effective Dimension Reduction. Journal of Chemical Theory and Computation 15, no. 5:3185-3196. PNNL-SA-141176. doi:10.1021/acs.jctc.9b00172Peng H., C.I. Pearce, A.T. N'Diaye, Z. Zhu, J. Ni, K.M. Rosso, and J. Liu. 2019. Redistribution of Electron Equivalents between Magnetite and Aqueous Fe2+ Induced by a Model Quinone Compound AQDS. Environmental Science & Technology 53, no. 4:1863-1873. PNNL-SA-142677. doi:10.1021/acs.est.8b05098Peng Z., J. Song, L. Huai, H. Jia, B. Xiao, L. Zou, and G. Zhu, et al. 2019. Enhanced Stability of Li Metal Anodes by Synergetic Control of Nucleation and the Solid Electrolyte Interphase. Advanced Energy Materials 9, no. 42:1901764. PNNL-SA-144016. doi:10.1002/aenm.201901764Perea D.E., D.K. Schreiber, A. Devaraj, D. Reilly, S. Lambeets, E.J. Kautz, and T.G. Lach, et al. 2019. Exploring New Science Domains with Atom Probe Tomography Enabled by an Environmental Transfer Hub. In Proceedings of Microscopy and Microanalysis 2019, August 4-8, 2019, Portland, OR, 25, 276-277. Cambridge:Cambridge University Press. PNNL-SA-147028. doi:10.1017/S1431927619002113Pereira Hernandez X.I., A. DelaRiva, V. Muravev, D. Kunwar, H. Xiong, B.J. Sudduth, and M.H. Engelhard, et al. 2019. Tuning Pt/CeO2 Interactions By High-temperature Vapor-phase Synthesis For Improved Reducibility of Lattice Oxygen. Nature Communications 10, no. 1:Article number 1358. PNNL-SA-132985. doi:10.1038/s41467-019-09308-5Polikarpov E., C.A. Fernandez, G.W. Coffey, S.K. Nune, A.J. Karkamkar, B.J. Garcia, and T.L. Lemmon, et al. 2019. Toward Polarization-Switched Molecular Pumps. ACS Applied Energy Materials 2, no. 6:4092-4097. PNNL-SA-138089. doi:10.1021/acsaem.9b00252Pozzi S., S. Clarke, M. Paff, A. Di Fulvio, and R.T. Kouzes. 2019. Comparative Neutron Detection Efficiency in He-3 Proportional Counters and Liquid Scintillators. Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 929. PNNL-SA-131452. doi:10.1016/j.nima.2019.03.027Prabhakaran V., Z. Lang, A. Clotet, J.M. Poblet, G.E. Johnson, and J. Laskin. 2019. Controlling the Activity and Stability of Electrochemical Interfaces Using Atom-by-Atom Metal Substitution of Redox Species. ACS Nano 13, no. 1:458-466. PNNL-SA-132145. doi:10.1021/acsnano.8b06813Prokopchuk D.E., G.M. Chambers, E.D. Walter, M.T. Mock, and R.M. Bullock. 2019. H2 Binding, Splitting, and Net Hydrogen Atom Transfer at a Paramagnetic Iron Complex. Journal of the American Chemical Society 141, no. 5:1871-1876. PNNL-SA-139955. doi:10.1021/jacs.8b12823Pyles H., S. Zhang, J.J. De Yoreo, and D. Baker. 2019. Controlling protein assembly on inorganic crystals through designed protein interfaces. Nature 571, no. 7764:251-256. PNNL-SA-142804. doi:10.1038/s41586-019-1361-6Qi L., A. Chamas, Z.R. Jones, E.D. Walter, D.W. Hoyt, N.M. Washton, and S.L. Scott. 2019. Unraveling the Dynamic Network in the Reactions of an Alkyl Aryl Ether Catalyzed by Ni/y-Al2O3 in 2-Propanol. Journal of the American Chemical Society 141, no. 43:17370-17381. PNNL-SA-148402. doi:10.1021/jacs.9b09071Qin Y., Z. Yang, J.J. Wang, Z.Y. Xie, M. Cui, C.M. Tian, and Y. Du, et al. 2019. Epitaxial Growth and Band Alignment of p-NiO/n-Fe2O3 Heterojunction on Al2O3(0001). Applied Surface Science 464. PNNL-SA-138270. doi:10.1016/j.apsusc.2018.09.106Reeves B.J., C. Brook, O. Gerdes, S. Deng, Q. Yuan, X. Wang, and S.H. Strauss, et al. 2019. Fluorous Fullerene Acceptors in Vacuum-Deposited Photovoltaic Cells. Solar RRL 3, no. 7:Article No. 1900070. PNNL-SA-141960. doi:10.1002/solr.201900070Reilly D.D., M.T. Athon, L. Kovarik, and T.G. Lach. 2019. Characterization of Slag and Metal from Uranium Bomb Reduction: Morphology, Speciation, and the Search for Thorium. Materials Characterization 158. PNNL-SA-144324. doi:10.1016/j.matchar.2019.109948Ren P., M. Song, J. Lee, J. Zheng, Z. Lu, M.H. Engelhard, and X. Yang, et al. 2019. Edge Dislocations Induce Improved Photocatalytic Efficiency of Colored TiO2. Advanced Materials Interfaces 6, no. 17:Article Number 1901121. PNNL-SA-145888. doi:10.1002/admi.201901121Rod K.A., M. Nguyen, M. Elbakhshwan, S. Gill, B. Kutchko, T. Varga, and A.L. McKinney, et al. 2019. Insights into the physical and chemical properties of a cement-polymer composite developed for geothermal wellbore applications. Cement and Concrete Composites 97. PNNL-SA-131466. doi:10.1016/j.cemconcomp.2018.12.022Rodriguez Perez I.A., L. Zhang, D.P. Leonard, and X. Ji. 2019. Aqueous Anion Insertion into a Hydrocarbon Cathode via a Water-in-Salt Electrolyte. Electrochemistry Communications 109. PNNL-SA-145540. doi:10.1016/j.elecom.2019.106599Rosso K.M., O. Diwald, and R. Castro. 2019. Focus Issue: Understanding Water-Oxide Interfaces to Harness New Processes and Technologies. Introduction. Journal of Materials Research 34, no. 3:357-358. PNNL-SA-147748. doi:10.1557/jmr.2019.64Saavedra Lopez J., V. Dagle, C.A. Deshmane, L. Kovarik, R.S. Wegeng, and R.A. Dagle. 2019. Methane and Ethane Steam Reforming over MgAl2O4-Supported Rh and Ir Catalysts: Catalytic Implications for Natural Gas Reforming Application. Catalysts 9, no. 10:Article No. 801. PNNL-SA-146376. doi:10.3390/catal9100801Sanchez-Garcia L., M.A. Fernandez-Martinez, M. García-Villadangos, Y. Blanco, S.L. Cady, N.W. Hinman, and M.E. Bowden, et al. 2019. Microbial biomarker transition in High-Altitude Sinter Mounds from El Tatio (Chile) through different stages of hydrothermal activity. Frontiers in Microbiology 9. PNNL-SA-138900. doi:10.3389/fmicb.2018.03350Sanyal U., Y. Song, N. Singh, J.L. Fulton, J.S. Herranz, A. Jentys, and O.Y. Gutierrez-Tinoco, et al. 2019. Structure sensitivity in hydrogenation reactions on Pt/C in aqueous-phase. ChemCatChem 11, no. 1:575-582. PNNL-SA-138838. doi:10.1002/cctc.201801344Saslow S.A., S.N. Kerisit, T. Varga, K.C. Johnson, N.M. Avalos, A.R. Lawter, and N. Qafoku. 2019. Chromate Effect on Iodate Incorporation into Calcite. ACS Earth and Space Chemistry 3, no. 8:1624-1630. PNNL-SA-141592. doi:10.1021/acsearthspacechem.9b00047Sassi M., and K.M. Rosso. 2019. Reply to "Comment on ‘Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles'". ACS Earth and Space Chemistry 3, no. 8:1581-1583. PNNL-SA-147743. doi:10.1021/acsearthspacechem.9b00160Sassi M., and K.M. Rosso. 2019. Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles. ACS Earth and Space Chemistry 3, no. 1:70-78. PNNL-SA-142092. doi:10.1021/acsearthspacechem.8b00138Sassi M., T.C. Kaspar, K.M. Rosso, and S.R. Spurgeon. 2019. Effect of structure and composition on the electronic excitation induced amorphization of La2Ti2-xZrxO7 ceramics. Scientific Reports 9, no. 1:Article No. 8190. PNNL-SA-139722. doi:10.1038/s41598-019-44621-5Scafetta M., Z. Yang, S.R. Spurgeon, M.E. Bowden, T.C. Kaspar, S.M. Heald, and S.A. Chambers. 2019. Epitaxial growth and atomic arrangement in Fe2CrO4 on crystal symmetry matched (001) MgAl2O4. Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 37, no. 3:Article number 031511. PNNL-SA-141354. doi:10.1116/1.5093537Scharko N.K., A.M. Oeck, R.G. Tonkyn, S. Baker, E.N. Lincoln, J. Chong, and B. Corcoran, et al. 2019. Identification of gas-phase pyrolysis products in a prescribed fire: first detections using infrared spectroscopy for naphthalene, methyl nitrite, allene, acrolein and acetaldehyde. Atmospheric Measurement Techniques 12, no. 1:763-776. PNNL-SA-138466. doi:10.5194/amt-12-763-2019Scharko N.K., A.M. Oeck, T.L. Myers, R.G. Tonkyn, C.A. Banach, S. Baker, and E.N. Lincoln, et al. 2019. Gas-Phase Pyrolysis Products Emitted by Prescribed Fires in Pine Forests with a Shrub Understory in the Southeastern United States. Atmospheric Chemistry and Physics 19, no. 15:9681-9698. PNNL-SA-141102. doi:10.5194/acp-19-9681-2019Seidu I., P. Goel, X. Wang, B. Chen, X. Wang, and T. Zeng. 2019. Vibronic interaction in CO3- photo-detachment: Jahn-Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries. Physical Chemistry Chemical Physics 21, no. 17:8679-8690. PNNL-SA-140258. doi:10.1039/c9cp01352kSemrouni D., H. Wang, S.B. Clark, C.I. Pearce, K. Page, G.K. Schenter, and D.J. Wesolowski, et al. 2019. Resolving local configurational contributions to X-ray and neutron radial distribution functions within solutions of concentrated electrolytes – a case study of concentrated NaOH. Physical Chemistry Chemical Physics 21, no. 13:6828-6838. PNNL-SA-139609. doi:10.1039/c8cp06802jSettle A., N.S. Cleveland, C. Farberow, D. Conklin, X. Huo, A. Dameron, and R. Tracy, et al. 2019. Enhanced Catalyst Durability for Bio-Based Adipic Acid Production by Atomic Layer Deposition. Joule 3, no. 9:2219-2240. PNNL-SA-144252. doi:10.1016/j.joule.2019.06.022Shan B., M. Brennaman, L. Troian Gautier, Y. Liu, A. Nayak, C. Klug, and T. Li, et al. 2019. A Silicon-Based Heterojunction Integrated with a Molecular Excited State in a Water-Splitting Tandem Cell. Journal of the American Chemical Society 141, no. 26:10390-10398. PNNL-SA-142838. doi:10.1021/jacs.9b04238Shi C., J. Wang, M.L. Sushko, W. Qiu, X. Yan, and X. Liu. 2019. Silk Flexible Electronics: From Bombyx mori Silk Ag Nanoclusters Hybrid Materials to Mesoscopic Memristors and Synaptic Emulators. Advanced Functional Materials 29, no. 42:1904777. PNNL-SA-147893. doi:10.1002/adfm.201904777Shin Y., E.M. Winder, K. Han, H. Lee, and G.T. Bonheyo. 2019. Enhanced capacities of mixed fatty acid-modified sawdust aggregators for remediation of crude oil spill. ACS Omega 4, no. 1:412-420. PNNL-SA-135555. doi:10.1021/acsomega.8b02293Shin Y., M.N. Taufique, R. Devanathan, E.C. Cutsforth, J. Lee, W. Liu, and L.S. Fifield, et al. 2019. Highly Selective Supported Graphene Oxide Membranes for Water-Ethanol Separation. Scientific Reports 9, no. 1:Article No. 2251. PNNL-SA-130472. doi:10.1038/s41598-019-38485-yShutthanandan V., M.I. Nandasiri, J. Zheng, M.H. Engelhard, W. Xu, S. Thevuthasan, and V. Murugesan. 2019. Applications of XPS in the Characterization of Battery Materials. Journal of Electron Spectroscopy and Related Phenomena 231. PNNL-SA-134570. doi:10.1016/j.elspec.2018.05.005Singh A., S.C. Pednekar, J. Chun, M.M. Denn, and J. Morris. 2019. From yielding to shear jamming in a cohesive frictional suspension. Physical Review Letters 122, no. 9:098004. PNNL-SA-138319. doi:10.1103/PhysRevLett.122.098004Singh N., M. Lee, S.A. Akhade, G. Cheng, D.M. Camaioni, O.Y. Gutierrez-Tinoco, and V. Glezakou, et al. 2019. Impact of pH on aqueous-phase phenol hydrogenation catalyzed by carbon-supported Pt and Rh. ACS Catalysis 9, no. 2:1120-1128. PNNL-SA-138664. doi:10.1021/acscatal.8b04039Singh N., U. Sanyal, J.L. Fulton, O.Y. Gutierrez-Tinoco, J.A. Lercher, and C.T. Campbell. 2019. Quantifying adsorption of organic molecules on platinum in aqueous phase by hydrogen site blocking and in situ X-ray absorption spectroscopy. ACS Catalysis 9, no. 8:6869-6881. PNNL-SA-144087. doi:10.1021/acscatal.9b01415Soltis J.A., M.E. McBriarty, O. Qafoku, S.N. Kerisit, E. Nakouzi, J.J. De Yoreo, and E.S. Ilton. 2019. Can Mineral Growth by Oriented Attachment Lead to Incorporation of Uranium(VI) into the Structure of Goethite?. Environmental Science Nano 6, no. 10:3000-3009. PNNL-SA-145133. doi:10.1039/c9en00779bSong J., D. Xiao, H. Jia, G. Zhu, M.H. Engelhard, B. Xiao, and S. Feng, et al. 2019. A Comparative Study of Pomegranate Sb@C Yolk-Shell Microspheres as Li and Na-Ion Battery Anodes. Nanoscale 11, no. 1:348-355. PNNL-SA-139714. doi:10.1039/c8nr08461kSong M., J. Lee, B. Wang, B.A. Legg, S. Hu, J. Chun, and D. Li. 2019. In situ Characterization of Kinetics and Mass Transport of PbSe Nanowire Growth via LS and VLS Mechanisms. Nanoscale 11, no. 13:5874-5878. PNNL-SA-135948. doi:10.1039/C9NR01200ASong M., Z. Wu, N. Lu, and D. Li. 2019. Strain Relaxation Induced Twin Interface Migration and Morphology Evolution of Silver Nanoparticles. Chemistry of Materials 31, no. 3:842-850. PNNL-SA-138287. doi:10.1021/acs.chemmater.8b03984Spurgeon S.R., M. Sassi, C. Ophus, J. Stubbs, E.S. Ilton, and E.C. Buck. 2019. Nanoscale Oxygen Defect Gradients in UO2+x surfaces. Proceedings of the National Academy of Sciences (PNAS) 116, no. 35:17181-17186. PNNL-SA-141717. doi:10.1073/pnas.1905056116Stavila V., M. Foster, J.W. Brown, R.W. Davis, J. Edgington, A.I. Benin, and R.A. Zarkesh, et al. 2019. IRMOF-74(n)-Mg: a novel catalyst series for hydrogen activation and hydrogenolysis of C-O bonds. Chemical Science 10, no. 42:9880-9892. PNNL-SA-147308. doi:10.1039/C9SC01018AStetina T., A.E. Clark, and X. Li. 2019. X-ray Absorption Signatures of Hydrogen-bond Structure in Water-Alcohol Solutions. International Journal of Quantum Chemistry 119, no. 1:e25802. PNNL-SA-136597. doi:10.1002/qua.25802Stetina T.F., S. Sun, D. Lingerfelt, A.E. Clark, and X. Li. 2019. The Role of Excited-State Proton Relays on the Photochemical Dynamics of Water Nanodroplets. The Journal of Physical Chemistry Letters 10, no. 13:3694-3698. PNNL-SA-143018. doi:10.1021/acs.jpclett.9b01062Stoerzinger K.A., C.I. Pearce, T.C. Droubay, V. Shutthanandan, Z. Liu, E. Arenholz, and K.M. Rosso. 2019. Structure, Magnetism, and the Interaction of Water with Ti-Doped Fe3O4 Surfaces. Langmuir 35, no. 43:13872-13879. PNNL-SA-145960. doi:10.1021/acs.langmuir.9b02468Stoerzinger K.A., L.J. Enman, E.A. Cochran, J. Diulus, R.T. Frederick, K. Artyushkova, and E.J. Crumlin, et al. 2019. Understanding Surface Reactivity of Amorphous Transition-Metal-Incorporated Aluminum Oxide Thin Films. Journal of Physical Chemistry C 123, no. 44:27048-27054. PNNL-SA-148155. doi:10.1021/acs.jpcc.9b08227Sun Q., L. Zhu, P.K. Thallapally, C. Xu, S. Wang, C. Jing, and R.M. David, et al. 2019. Optimizing Radionuclide Sequestration in Anion Nanotraps with Record Pertechnetate Sorption. Nature Communications 10, no. 2019:1646. PNNL-SA-141179. doi:10.1038/s41467-019-09630-ySun Q., Y. Tang, B.A. Aguila, S. Wang, F. Xiao, P.K. Thallapally, and A.M. Al-Enizi, et al. 2019. Reaction Environment Modification in Covalent Organic Frameworks for Catalytic Performance Enhancement. Angewandte Chemie International Edition 58, no. 26:8670-8675. PNNL-SA-148196. doi:10.1002/anie.201900029Sushko M.L. 2019. Understanding the driving forces for crystal growth by oriented attachment through theory and simulations. Journal of Materials Research 34, no. 17:2914-2927. PNNL-SA-142177. doi:10.1557/jmr.2019.151Tao J., Y. Shin, R.M. Jayasinha Arachchige, G.W. Buchko, S.D. Burton, A. Dohnalkova, and Z. Wang, et al. 2019. The energetic basis for hydroxyapatite mineralization by amelogenin variants provides insights into the origin of amelogenesis imperfecta. Proceedings of the National Academy of Sciences (PNAS) 116, no. 28:13867-13872. PNNL-SA-143391. doi:10.1073/pnas.1815654116Taylor S.D., J. Liu, X. Zhang, B.W. Arey, L. Kovarik, D.K. Schreiber, and D.E. Perea, et al. 2019. Visualizing the iron atom exchange front in the Fe(II)-catalyzed recrystallization of goethite by atom probe tomography. Proceedings of the National Academy of Sciences (PNAS) 116, no. 8:2866-2874. PNNL-SA-138345. doi:10.1073/pnas.1816620116Taylor S.D., L. Kovarik, J.B. Cliff, and K.M. Rosso. 2019. Facet-Selective Adsorption of Fe(II) on Hematite Visualized by Nanoscale Secondary Ion Mass Spectrometry. Environmental Science Nano 6, no. 8:2429-2440. PNNL-SA-144858. doi:10.1039/C9EN00562EThompson M.R., B.J. Riley, M.E. Bowden, M.J. Olszta, D.J. Edwards, J.V. Crum, and B.R. Johnson, et al. 2019. Crystal structure and chemistry of tricadmium digermanium tetraarsenide, Cd3Ge2As4. Acta Crystallographica. Section E: Structure Reports Online E75. PNNL-SA-144599. doi:10.1107/S2056989019010636Thrivikraman G., A. Athirasala, R. Gordon, L. Zhang, R. Bergan, D.R. Keene, and J.M. Jones, et al. 2019. Rapid fabrication of vascularized and innervated cell-laden bone models with biomimetic intrafibrillar collagen mineralization. Nature Communications 10, no. 1:Article No. 3520. PNNL-SA-147563. doi:10.1038/s41467-019-11455-8Tran B.L., J.L. Fulton, J.C. Linehan, M. Balasubramanian, J.A. Lercher, and R.M. Bullock. 2019. Operando XAFS Studies on Rh(CAAC)-Catalyzed Arene Hydrogenation. ACS Catalysis 9, no. 5:4106-4114. PNNL-SA-139703. doi:10.1021/acscatal.8b04929Tuladhar A., Z.A. Jessamy-Chase, M.D. Baer, B.A. Legg, J. Tao, S. Zhang, and A.D. Winkelman, et al. 2019. Direct Observation of the Orientational Anisotropy of Buried Hydroxyl Groups Inside Muscovite Mica. Journal of the American Chemical Society 141, no. 5:2135-2142. PNNL-SA-140259. doi:10.1021/jacs.8b12483Uhnak N.E., S.S. Morrison, M.J. O'Hara, N.J. Murray, M. Bartsch, H.S. Edwards, and J.W. Grate. 2019. Manipulation of Mass Transport Rates using Bead-in-a-tube Method. Journal of Chromatography A 1586. PNNL-SA-138620. doi:10.1016/j.chroma.2018.12.002Upshur M.A., M. Vega, A.G. Be, H.M. Chase, Y. Zhang, A. Tuladhar, and Z.A. Jessamy-Chase, et al. 2019. Synthesis and Surface Spectroscopy of alpha-Pinene Isotopologues and Their Corresponding Secondary Organic Material. Chemical Science 10, no. 36:8390-8398. PNNL-SA-143837. doi:10.1039/c9sc02399bWalsh A., J.A. Laureanti, S. Katipamula, G.M. Chambers, N. Priyadarshani, S. Lense, and J.T. Bays, et al. 2019. Evaluating the impacts of amino acids in the second and outer coordination spheres of Rh-bis(diphosphine) complexes for CO2 hydrogenation. Faraday Discussions 215. PNNL-SA-139812. doi:10.1039/c8fd00164bWang A., Y. Chen, E.D. Walter, N.M. Washton, D. Mei, T. Varga, and Y. Wang, et al. 2019. Unraveling the mysterious failure of Cu/SAPO-34 selective catalytic reduction catalysts. Nature Communications 10, no. 1:Article No. 1137. PNNL-SA-138654. doi:10.1038/s41467-019-09021-3Wang A., Y. Wang, E.D. Walter, N.M. Washton, Y. Guo, G. Lu, and C. Peden, et al. 2019. NH3-SCR on Cu, Fe and Cu+Fe exchanged Beta and SSZ-13 catalysts: hydrothermal aging and propylene poisoning effects. Catalysis Today 320. PNNL-SA-128427. doi:10.1016/j.cattod.2017.09.061Wang B., H. Cai, D. Zhao, M. Song, P. Guo, S. Shen, and D. Li, et al. 2019. Enhanced Photocatalytic Hydrogen Evolution by Partially Replaced Corner-site C Atom with P in g-C3N4. Applied Catalysis B: Environmental 244. PNNL-SA-136119. doi:10.1016/j.apcatb.2018.10.044Wang G., Z. Yang, Y. Du, and Y. Yang. 2019. Programmable Exposure of Pt Active Facets for Efficient Oxygen Reduction. Angewandte Chemie International Edition 58, no. 44:15848–15854. PNNL-SA-147087. doi:10.1002/anie.201907322Wang G., Z. Zhao, J. Ke, Y. Engel, Y. Shi, D.S. Robinson, and A.K. Bingol, et al. 2019. CRAGE enables rapid activation of biosynthetic gene clusters in undomesticated bacteria. Nature Microbiology 4, no. 12:2498-2510. PNNL-SA-133313. doi:10.1038/s41564-019-0573-8Wang H., T.R. Graham, E. Mamontov, K. Page, A.G. Stack, and C.I. Pearce. 2019. Countercations Control Local Specific Bonding Interactions and Nucleation Mechanisms in Concentrated Water-in-Salt Solutions. The Journal of Physical Chemistry Letters 10, no. 12:3318-3325. PNNL-SA-142833. doi:10.1021/acs.jpclett.9b01416Wang L., K.A. Stoerzinger, L. Chang, X. Yin, Y. Li, C. Tang, and E. Jia, et al. 2019. Strain Effect on Oxygen Evolution Reaction Activity of Epitaxial NdNiO3 Thin Films. ACS Applied Materials & Interfaces 11, no. 13:12941-12947. PNNL-SA-139978. doi:10.1021/acsami.8b21301Wang L., Y. Du, L. Chang, K.A. Stoerzinger, M.E. Bowden, J. Wang, and S.A. Chambers. 2019. Erratum: "Band alignment and electrocatalytic activity at the p-n La0.88Sr0.12FeO3/SrTiO3(001) heterojunction [Appl. Phys. Lett. 112, 261601 (2018)]." Applied Physics Letters 114, no. 11:Article No. 119901. PNNL-SA-143811. doi:10.1063/1.5094172Wang L., Y. Du, P.V. Sushko, M.E. Bowden, K.A. Stoerzinger, S.M. Heald, and M. Scafetta, et al. 2019. Hole-Induced Electronic and Optical Transitions in La1-xSrxFeO3 Epitaxial Thin Films. Physical Review Materials 3, no. 2:Article Number 025401. PNNL-SA-139953. doi:10.1103/PhysRevMaterials.3.025401Wang L., Z. Yang, M.E. Bowden, and Y. Du. 2019. Brownmillerite Phase Formation and Evolution in Epitaxial Strontium Ferrite Heterostructures. Applied Physics Letters 114, no. 23:Article No. 231602. PNNL-SA-141379. doi:10.1063/1.5096769Wang M., N.R. Jaegers, M. Lee, C. Wan, J.Z. Hu, H. Shi, and D. Mei, et al. 2019. Genesis and Stability of Hydronium Ions in Zeolite Channels. Journal of the American Chemical Society 141, no. 8:3444-3455. PNNL-SA-136963. doi:10.1021/jacs.8b07969Wang X., V. Prabhakaran, Y. He, Y. Shao, and G. Wu. 2019. Iron-Free Cathode Catalysts for Proton-Exchange-Membrane Fuel Cells: Cobalt Catalysts and the Peroxide Mitigation Approach. Advanced Materials 31, no. 31:Article Number 1805126. PNNL-SA-141392. doi:10.1002/adma.201805126Warneke J., M. Rohdenburg, J.K. Liu, E. Johnson, X. Ma, R. Kumar, and P. Su, et al. 2019. Gas Phase Fragmentation of Adducts Between Dioxygen and closo-Borate Radical Anions. International Journal of Mass Spectrometry 436. PNNL-SA-136763. doi:10.1016/j.ijms.2018.11.005Warneke J., S.Z. Konieczka, G. Hou, E. Apra, C. Kerpen, F. Keppner, and T.C. Schaefer, et al. 2019. Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase. Physical Chemistry Chemical Physics 21, no. 11:5903-5915. PNNL-SA-135487. doi:10.1039/C8CP05313HWarren G.A., and R.T. Kouzes. 2019. Photofission Validation Measurements for Active Interrogation Standards Richland, WA: Pacific Northwest National Laboratory. PNNL-28595Weber-Stockbauer M., O.Y. Gutierrez-Tinoco, R. Bermejo-Deval, and J.A. Lercher. 2019. Cesium Induced Changes in the Acid-Base Properties of Metal Oxides and the Consequences for Methanol Thiolation. ACS Catalysis 9, no. 10:9245-9252. PNNL-SA-146732. doi:10.1021/acscatal.9b02537Wiedner E.S. 2019. Thermodynamic Hydricity of [FeFe]-Hydrogenases. Journal of the American Chemical Society 141, no. 18:7212-7222. PNNL-SA-140083. doi:10.1021/jacs.8b13084Wong B.M., G.B. Collinge, A. Hensley, Y. Wang, and J. Mcewen. 2019. Benchmarking the accuracy of coverage-dependent models: adsorption and desorption of benzene on Pt (111) and Pt3Sn (111) from first principles. Progress in Surface Science 94, no. 2:Article No. 100538. PNNL-SA-147348. doi:10.1016/j.progsurf.2019.04.001Wood C.E., O. Qafoku, J.S. Loring, and A.M. Chaka. 2019. Role of Fe(II) Content in Olivine Carbonation in Wet Supercritical CO2. Environmental Science & Technology Letters 6, no. 10:592-599. PNNL-SA-146347. doi:10.1021/acs.estlett.9b00496Wu H., Y. Xu, X. Ren, B. Liu, M.H. Engelhard, M.S. Ding, and P.Z. El-Khoury, et al. 2019. Polymer-in-"quasi-ionic liquid electrolytes for high-voltage lithium metal batteries." Advanced Energy Materials 9, no. 41:1902108. PNNL-SA-144443. doi:10.1002/aenm.201902108Wu T., J. Lucero, J. Crawford, M.A. Sinnwell, P.K. Thallapally, and M.A. Carreon. 2019. SAPO-34 Membranes for Xenon Capture from Air. Journal of Membrane Science 573. PNNL-SA-136512. doi:10.1016/j.memsci.2018.12.021Wu Z., D. Xiao, J. Lee, P. Ren, M. Song, and D. Li. 2019. Palladium nanostructures with well-controlled morphologies obtained by one-pot and one-step polyol method. Journal of Crystal Growth 521. PNNL-SA-143780. doi:10.1016/j.jcrysgro.2019.05.028Xiang Y., L. Kovarik, and N. Kruse. 2019. Rate and selectivity hysteresis during the carbon monoxide hydrogenation over promoted Co/MnOx catalysts. Nature Communications 10, no. 1:Article No.3953. PNNL-SA-146618. doi:10.1038/s41467-019-11836-zXiao D.J., E.D. Chant, A.D. Frankhouser, Y. Chen, A. Yau, N.M. Washton, and M.W. Kanan. 2019. A closed cycle Esterifying Aromatic Hydrocarbons with CO2 and Alcohol. Nature Chemistry 11, no. 10:940-947. PNNL-SA-144281. doi:10.1038/s41557-019-0313-yXie X., M. Song, L. Wang, M.H. Engelhard, L. Luo, A. Miller, and Y. Zhang, et al. 2019. Electrocatalytic Hydrogen Evolution in Neutral pH Solutions: Dual-Phase Synergy. ACS Catalysis 9, no. 9:8712-8718. PNNL-SA-129625. doi:10.1021/acscatal.9b02609Yan P., J. Zheng, Z. Tang, A. Devaraj, G. Chen, K. Amine, and J. Zhang, et al. 2019. Injection of oxygen vacancies in the bulk lattice of layered cathodes. Nature Nanotechnology 14, no. 6:602-609. PNNL-SA-141286. doi:10.1038/s41565-019-0428-8Yang G., S.A. Akhade, X. Chen, Y. Liu, M. Lee, V. Glezakou, and R.J. Rousseau, et al. 2019. The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase. Angewandte Chemie International Edition 58, no. 11:3527-3532. PNNL-SA-134839. doi:10.1002/anie.201813958Yang Z., D. Hrovat, G. Hou, W. Borden, and X. Wang. 2019. Negative Ion Photoelectron Spectroscopy Confirms the Prediction of a Singlet Ground State for the 1,8-Naphthoquinone Diradical. Journal of Physical Chemistry A 123, no. 14:3142-3148. PNNL-SA-139614. doi:10.1021/acs.jpca.8b11063Yu X., B.W. Arey, S. Chatterjee, and J. Chun. 2019. Improving in situ liquid SEM Imaging of particles. Surface and Interface Analysis 51, no. 13:1325-1331. PNNL-SA-134794. doi:10.1002/sia.6700Yu Y., T. He, A. Wu, Q. Pei, A.J. Karkamkar, S. Autrey, and P. Chen. 2019. Reversible hydrogen uptake/release over sodium phenoxide-cyclohexanolae pair. Angewandte Chemie International Edition 58, no. 10:3102-3107. PNNL-SA-132154. doi:10.1002/anie.201810945Yuan Q., F. Tambornino, A. Hinz, W. Borden, J.M. Goicoechea, B. Chen, and X. Wang. 2019. Photoelectron spectroscopy and theoretical studies of PCSe-, AsCS-, AsCSe-, and NCSe-: Insights into the electronic structures of the whole family of ECX- anions (E = N, P, and As; X = O, S, and Se). Angewandte Chemie International Edition 58, no. 42:15062-15068. PNNL-SA-144030. doi:10.1002/anie.201906904Yuan Q., X. Kong, G. Hou, L. Jiang, and X. Wang. 2019. Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA•M(II)]2- complexes (M = Ca, V-Zn): electronic structures and intrinsic redox properties. Faraday Discussions 217. PNNL-SA-139578. doi:10.1039/c8fd00175hZarzycki P.P., and K.M. Rosso. 2019. Energetics and the Role of Defects in Fe(II)-Catalyzed Goethite Recrystallization from Molecular Simulations. ACS Earth and Space Chemistry 3, no. 2:262-272. PNNL-SA-142608. doi:10.1021/acsearthspacechem.8b00175Zarzycki P.P., C. Colla, B. Gilbert, and K.M. Rosso. 2019. Lateral Water Structure Connects Metal Oxide Nanoparticle Faces. Journal of Materials Research 34, no. 3:456-464. PNNL-SA-147753. doi:10.1557/jmr.2018.478Zdrali E., M.D. Baer, H.I. Okur, C.J. Mundy, and S. Roke. 2019. The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface. Journal of Physical Chemistry B 123, no. 10:2397-2404. PNNL-SA-130894. doi:10.1021/acs.jpcb.8b10207Zhang L., H. Dong, R.K. Kukkadapu, Q. Jin, and L. Kovarik. 2019. Electron Transfer Between Sorbed Fe(II) and Structural Fe(III) in Smectites and its Effect on Nitrate-Dependent Iron Oxidation by Pseudogulbenkiania sp. strain 2002. Geochimica et Cosmochimica Acta 265. PNNL-SA-135173. doi:10.1016/j.gca.2019.08.042Zhang X., W. Cui, J.Z. Hu, H. Wang, M.P. Prange, C. Wan, and N.R. Jaegers, et al. 2019. Transformation of Gibbsite to Boehmite in Caustic Aqueous Solution at Hydrothermal Conditions. Crystal Growth & Design 19, no. 10:5557-5567. PNNL-SA-146423. doi:10.1021/acs.cgd.9b00468Zhang X., X. Zhang, and C. Wang. 2019. Building Advanced Materials via Particle Aggregation and Molecular Self-Assembly. Journal of Materials Research 34, no. 17:2911-2913. PNNL-SA-156264. doi:10.1557/jmr.2019.272Zhang Y., R. Zhao, M. Sanchez-Sanchez, G.L. Haller, J.Z. Hu, R. Bermejo-Deval, and Y. Liu, et al. 2019. Promotion of protolytic pentane conversion on H-MFI zeolite by proximity of extra-framework aluminum oxide and Brønsted acid sites. Journal of Catalysis 370. PNNL-SA-154782. doi:10.1016/j.jcat.2019.01.006Zhang Y., U. Bergmann, R.W. Schoenlein, M.H. Khalil, and N. Govind. 2019. Double Core Hole Valence-to-Core X-ray Emission Spectroscopy: A Theoretical Exploration Using Time-Dependent Density Functional Theory. Journal of Chemical Physics 151, no. 14:Article Number 144114. PNNL-SA-143614. doi:10.1063/1.5111141Zhang Y., Y. Peng, K. Li, S. Liu, J. Chen, J. Li, and F. Gao, et al. 2019. Using Transient FTIR Spectroscopy to Probe Active Sites and Reaction Intermediates for Selective Catalytic Reduction of NO on Cu/SSZ-13 Catalysts. ACS Catalysis 9, no. 7:6137-6145. PNNL-SA-140065. doi:10.1021/acscatal.9b00759Zheng J., J. Ye, M.A. Ortuno, J.L. Fulton, O.Y. Gutierrez-Tinoco, D.M. Camaioni, and R.K. Motkuri, et al. 2019. Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal–Organic Framework. Journal of the American Chemical Society 141, no. 23:9292-9304. PNNL-SA-136642. doi:10.1021/jacs.9b02902Zheng J., X. Yu, M. Nguyen, D.B. Lao, Y. Zhu, F. Wang, and D.J. Heldebrant. 2019. Assessing the Impacts of Dynamic Soft-Template Innate to Switchable Ionic Liquids on Nanoparticulate Green Rust Crystalline Structures. Chemical Communications 55, no. 75:11239-11242. PNNL-SA-144215. doi:10.1039/C9CC04581CZhou L., C. Ling, H. Zhou, X. Wang, J. Liao, G.K. Reddy, and L. Deng, et al. 2019. A High-performance Oxygen Evolution Catalyst in Neutral-pH for Sunlight-driven CO2 Reduction. Nature Communications 10, no. 2019:4081. PNNL-SA-146421. doi:10.1038/s41467-019-12009-8Zhou T., E. Martinez Baez, G.K. Schenter, and A.E. Clark. 2019. PageRank as a Collective Variable to Study Complex Chemical Transformations and Their Energy Landscapes. Journal of Chemical Physics 150, no. 13:Article No. 134102. PNNL-SA-132298. doi:10.1063/1.5082648Zhou X., X. Xia, B.E. Smith, M.B. Lim, A.B. Bard, A. Pant, and P. Pauzauskie. 2019. Interface-Dependent Radiative Lifetimes of Yb3+, Er3+ Co-doped Single NaYF4 Upconversion Nanowires. ACS Applied Materials & Interfaces 11, no. 25:22817-22823. PNNL-SA-147555. doi:10.1021/acsami.8b17271Zhu G., H. Reiner, H. Colfen, and J.J. De Yoreo. 2019. Addressing some of the technical challenges associated with liquid phase S/TEM studies of particle nucleation, growth and assembly. Micron 118. PNNL-SA-142839. doi:10.1016/j.micron.2018.12.001Zhuang D., M. Riera, G.K. Schenter, J.L. Fulton, and F. Paesani. 2019. Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution. The Journal of Physical Chemistry Letters 10, no. 3:406-412. PNNL-SA-142910. doi:10.1021/acs.jpclett.8b03829Zong M., X. Zhang, Y. Wang, X. Huang, J. Zhou, Z. Wang, and J.J. De Yoreo, et al. 2019. Synthesis of 2D Hexagonal Hematite Nanosheets and the Crystal Growth Mechanism. Inorganic Chemistry 58, no. 24:16727-16735. PNNL-SA-148919. doi:10.1021/acs.inorgchem.9b02883
2018
Aalseth C.E., F. Acerbi, P. Agnes, I. Albuquerque, T.R. Alexander, A. Alici, and A. Alton, et al. 2018. DarkSide-20k: A 20 tonne two-phase LAr TPC for direct dark matter detection at LNGS. European Physical Journal Plus 133, no. 3:Article No. 131. PNNL-SA-134133. doi:10.1140/epjp/i2018-11973-4Aalseth C.E., N. Abgrall, E. Aguayo, S.I. Alvis, M. Amman, I.J. Arnquist, and F.T. Avignone, et al. 2018. Search for Neutrinoless Double-ß Decay in 76Ge with the Majorana Demonstrator. Physical Review Letters 120, no. 13:Article No. 132502. PNNL-SA-130088. doi:10.1103/PhysRevLett.120.132502Abellan P., P.Z. El-Khoury, and Q.M. Ramasse. 2018. Mapping VIS-terahertz (=17 THz) surface plasmons sustained on native and chemically functionalized percolated gold thin films using EELS. Microscopy 67, no. 1:i30–i39. PNNL-SA-129245. Abgrall N., I.J. Arnquist, F.T. Avignone, A.S. Barabash, F. Bertrand, A.W. Bradley, and V. Brudanin, et al. 2018. The Processing of Enriched Germanium for the Majorana Demonstrator and R&D for a Next Generation Double-Beta Decay Experiment. Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 877. PNNL-SA-123765. doi:10.1016/j.nima.2017.09.036Ahn S., J.W. Grate, and E.F. Darve. 2018. Investigating the Role of Non-Covalent Interactions in Conformation and Assembly of Triazine-Based Sequence-Defined Polymers. Journal of Chemical Physics 149, no. 7:072330. PNNL-SA-132292. doi:10.1063/1.5024552Albuquerque G.H., K. Kim, J.I. Lopez, A. Devaraj, S. Manandhar, Y. Liu, and J. Guo, et al. 2018. Multimodal characterization of solution-processed Cu3SbS4 absorbers for thin film solar cells. Journal of Materials Chemistry A 6, no. 18:8682-8692. PNNL-SA-136825. doi:10.1039/c8ta00001hAllendorf M.D., Z. Hulvey, T. Gennett, A. Alauddin, S. Autrey, J. Camp, and E. Cho, et al. 2018. An Assessment of Strategies for the Development of Solid-State adsorbents for Vehicular Hydrogen Storage. Energy and Environmental Science 11, no. 10:2784-2812. PNNL-SA-132915. doi:10.1039/c8ee01085dAlvis S.I., I.J. Arnquist, F.T. Avignone, A. Barabash, C.J. Barton, F. Bertrand, and V. Brudanin, et al. 2018. First Limit on the direct detection of Lightly Ionizing Particles for Electric Charge as Low as e/1000 with the MAJORANA DEMONSTRATOR. Physical Review Letters 120, no. 21:Article number 211804. PNNL-SA-132160. doi:10.1103/PhysRevLett.120.211804Anovitz L.M., X. Zhang, J.A. Soltis, E. Nakouzi, A. Krzysko, J. Chun, and G.K. Schenter, et al. 2018. Effects of Ionic Strength, Salt, and pH on Aggregation of Boehmite Nanocrystals: Tumbler Small-Angle Neutron and X-ray Scattering and Imaging Analysis. Langmuir 34, no. 51:15839-15853. PNNL-SA-132707. doi:10.1021/acs.langmuir.8b00865Apra E., A. Bhattarai, K.T. Crampton, E.J. Bylaska, N. Govind, W.P. Hess, and P.Z. El-Khoury. 2018. Time Domain Simulations of Single Molecule Raman Scattering. Journal of Physical Chemistry A 122, no. 37:7437-7442. PNNL-SA-135554. doi:10.1021/acs.jpca.8b05912Arola D.D., S.C. Murcia Sanchez, M. Stossel, R. Pahuja, T.J. Linley, A. Devaraj, and M. Ramulu, et al. 2018. The limiting layer of fish scales: structure and properties. Acta Biomaterialia 67. PNNL-SA-136535. doi:10.1016/j.actbio.2017.12.011Bagus P.S., C.J. Nelin, M. Sassi, E.S. Ilton, and K.M. Rosso. 2018. Consequences of Realistic Embedding for the L2,3 Edge XAS of a-Fe2O3. Physical Chemistry Chemical Physics 20, no. 6:4396-4403. PNNL-SA-131666. doi:10.1039/c7cp06926jBagus P.S., E.S. Ilton, and C.J. Nelin. 2018. Extracting Chemical Information from XPS Spectra: A Perspective. Catalysis Letters 148, no. 7:1785-1802. PNNL-SA-137833. doi:10.1007/s10562-018-2417-1Banerjee D., C. Simon, S. Elsaidi, M. Haranczyk, and P.K. Thallapally. 2018. Xenon Gas Separation and Storage using Metal-Organic Frameworks. Chem 4, no. 3:466-494. PNNL-SA-130555. doi:10.1016/j.chempr.2017.12.025Banerjee D., X. Chen, S.S. Lobanov, A.M. Plonka, X. Chan, J.A. Daly, and T. Kim, et al. 2018. Iodine Adsorption in Metal Organic Frameworks in Presence of Humidity. ACS Applied Materials & Interfaces 10, no. 13:10622-10626. PNNL-SA-130831. doi:10.1021/acsami.8b02651Baylon R.A., J. Sun, L. Kovarik, M.H. Engelhard, H. Li, A.D. Winkelman, and K.J. Martin, et al. 2018. Structural Identification of ZnxZryOz Catalysts for Cascade Aldolization and Self-Deoxygenation Reactions. Applied Catalysis B: Environmental 234. PNNL-SA-134337. doi:10.1016/j.apcatb.2018.04.051Beiswenger T.N., N.B. Gallagher, T.L. Myers, J.E. Szecsody, R.G. Tonkyn, Y. Su, and L.E. Sweet, et al. 2018. Identification of Uranium Minerals in Natural U-Bearing Rocks Using Infrared Reflectance Spectroscopy. Applied Spectroscopy 72, no. 2:209-224. PNNL-SA-126896. doi:10.1177/0003702817743265Bhagat S., N. Vallabani, V. Shutthanandan, M.E. Bowden, A.S. Karakoti, and S. Singh. 2018. Gold Core/Ceria Shell-Based Redox Active Nanozyme Mimicking the Biological Multienzyme Complex Phenomenon. Journal of Colloid and Interface Science 513. PNNL-SA-128017. doi:10.1016/j.jcis.2017.11.064Bhattarai A., A.V. Krayev, A. Temiryazev, D. Evplov, K.T. Crampton, W.P. Hess, and P.Z. El-Khoury. 2018. Tip-Enhanced Raman Scattering from Nanopatterned Graphene and Graphene Oxide. Nano Letters 18, no. 6:4029-4033. PNNL-SA-134494. doi:10.1021/acs.nanolett.8b01690Bhattarai A., K.T. Crampton, A.G. Joly, L. Kovarik, W.P. Hess, and P.Z. El-Khoury. 2018. Imaging the Optical Fields of Functionalized Silver Nanowires through Molecular TERS. The Journal of Physical Chemistry Letters 9, no. 24:7105-1709. PNNL-SA-139471. doi:10.1021/acs.jpclett.8b03324Blake T.A., T.J. Johnson, R.G. Tonkyn, B.M. Forland, T.L. Myers, C.S. Brauer, and Y. Su, et al. 2018. Methods for Quantitative Infrared Directional-Hemispherical and Diffuse Reflectance Measurements Using an FTIR and a Commercial Integrating Sphere. Applied Optics 57, no. 3:432-446. PNNL-SA-128926. doi:10.1364/AO.57.000432Bonneville A.H., R.T. Kouzes, J.A. Yamaoka, A. Lintereur, J. Flygare, G. Varner, and I. Mostafanezhad, et al. 2018. Borehole muography of subsurface reservoirs. Philosophical Transactions of the Royal Society A. Mathematical, Physical & Engineering Sciences 377, no. 2137:Article No. 20180060. PNNL-SA-136280. doi:10.1098/rsta.2018.0060Bower J.K., D. Barpaga, S. Prodinger, R. Krishna, H.T. Schaef, B.P. McGrail, and M.A. Derewinski, et al. 2018. Dynamic adsorption of CO2/N2 on cation-exchanged chabazite SSZ-13: A breakthrough analysis. ACS Applied Materials & Interfaces 10, no. 17:14287-14291. PNNL-SA-133039. doi:10.1021/acsami.8b03848Bowers G.M., J.S. Loring, H.T. Schaef, E.D. Walter, S.D. Burton, D.W. Hoyt, and S.S. Cunniff, et al. 2018. Interaction of Hydrocarbons with Clays under Reservoir Conditions: In Situ Infrared and Nuclear Magnetic Resonance Spectroscopy and X-ray Diffraction for Expandable Clays with Variably Wet Supercritical Methane. ACS Earth and Space Chemistry 2, no. 7:640-652. PNNL-SA-136218. doi:10.1021/acsearthspacechem.8b00039Bray J.E., A. Hensley, G.B. Collinge, F. Che, Y. Wang, and J. Mcewen. 2018. Modeling the adsorbate coverage distribution over a multi-faceted catalytic grain in the presence of an electric field: O/Fe from first principles. Catalysis Today 312. PNNL-SA-138082. doi:10.1016/j.cattod.2018.04.016Bray J.E., G.B. Collinge, C. Stampfl, Y. Wang, and J. Mcewen. 2018. Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles. Topics in Catalysis 61, no. 9-11:763-775. PNNL-SA-138003. doi:10.1007/s11244-018-0944-zBuchko G.W., R.M. Jayasinha Arachchige, J. Tao, B.J. Tarasevich, and W.J. Shaw. 2018. Identification of major matrix metalloproteinase-20 proteolytic processing products of murine amelogenin and tyrosine-rich amleogenin peptide using a nuclear magnetic resonance spectroscopy based method. Archives of Oral Biology 93. PNNL-SA-132678. doi:10.1016/j.archoralbio.2018.06.001Bylaska E.J., and K.M. Rosso. 2018. Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides. Journal of Chemical Theory and Computation 14, no. 8:4416-4426. PNNL-SA-130874. doi:10.1021/acs.jctc.7b01180Cantu Cantu D., A.B. Padmaperuma, M. Nguyen, S.A. Akhade, Y. Yoon, Y. Wang, and M. Lee, et al. 2018. A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes. ACS Catalysis 8, no. 8:7645-7658. PNNL-SA-132938. doi:10.1021/acscatal.8b00858Chambers G.M., E.S. Wiedner, and R.M. Bullock. 2018. H2 Oxidation Electrocatalysis Enabled by Metal-to-Metal Hydrogen Atom Transfer: A Homolytic Approach to a Heterolytic Reaction. Angewandte Chemie International Edition 57, no. 41:13523-13527. PNNL-SA-131196. doi:10.1002/anie.201807510Chambers S.A., Y. Du, Z. Zhu, J. Wang, M.J. Wahila, L.J. Piper, and A. Prakash, et al. 2018. Interconversion of intrinsic defects in SrTiO3(001). Physical Review B 97, no. 24:245204. PNNL-SA-131613. doi:10.1103/PhysRevB.97.245204Chang H., X. Lu, J.F. Bonnett, N.L. Canfield, K. Han, M.H. Engelhard, and K. Jung, et al. 2018. Decorating ß"-alumina solid-state electrolyte with submicron Pb spherical particles for improving Na wettability at lower temperatues. Journal of Materials Chemistry A 6, no. 40:19703-19711. PNNL-SA-135511. doi:10.1039/C8TA06745GChen C. 2018. Peptoid-based membrane-mimetic two dimensional nanomaterials. In Micro- and Nanotechnology Sensors, Systems, and Applications X, April 15-19, 2018,Orlando, Florida. Proceedings of the SPIE, edited by T George, AK Dutta and M Saif Islam, 10639, Aricle No. 106390X. Bellingham, Washington:SPIE. PNNL-SA-133246. doi:10.1117/12.2303685Chen H., Z. Feng, W. Zhang, Y. Du, and G. Li. 2018. Negative impact of surface Ti3+ defects on the photocatalytic hydrogen evolution activity of SrTiO3. Applied Physics Letters 112, no. 1:Article No. 013901. PNNL-SA-131501. doi:10.1063/1.5009321Chen J., E. Zhu, J. Liu, S. Zhang, Z. Lin, X. Duan, and H. Heinz, et al. 2018. Building Two-Dimensional Materials One Row at a Time: Avoiding the Nucleation Barrier. Science 362, no. 6419:1135-1139. PNNL-SA-139351. doi:10.1126/science.aau4146Chen J.G., R.M. Crooks, L.C. Seefeldt, K.L. Bren, R.M. Bullock, M.Y. Darensbourg, and P.L. Holland, et al. 2018. Beyond Fossil-Fuel-Driven Nitrogen Transformations. Science 360, no. 6391. PNNL-SA-130348. doi:10.1126/science.aar6611Chen S., J. Zheng, D. Mei, K. Han, M.H. Engelhard, W. Zhao, and W. Xu, et al. 2018. High-voltage lithium-metal batteries enabled by localized high-concentration electrolytes. Advanced Materials 30, no. 21:Article No. 1706102. PNNL-SA-126291. doi:10.1002/adma.201706102Chen X., M. Voros, J. Garcia, T.T. Fister, D.B. Buchholz, J. Franklin, and Y. Du, et al. 2018. Strain-driven Mn-reorganization in overlithiated Li2Mn2O4 epitaxial thin-film electrodes. ACS Applied Energy Materials 1, no. 6:2526–2535. PNNL-SA-132780. doi:10.1021/acsaem.8b00270Cheng Y., J. Tao, G. Zhu, J.A. Soltis, B.A. Legg, E. Nakouzi, and J.J. De Yoreo, et al. 2018. Near Surface Nucleation and Particle Mediated Growth of Colloidal Au Nanocrystals. Nanoscale 10, no. 25:11907 - 11912. PNNL-SA-135333. doi:10.1039/c8nr03408gCorbey J.F., B.M. Rapko, Z. Wang, B.K. McNamara, R.G. Surbella, K.L. Pellegrini, and J.M. Schwantes. 2018. Crystallographic and Spectroscopic Characterization of Americium Complexes Containing the Bis[(phosphino)methyl]pyridine-1-oxide (NOPOPO) Ligand Platform. Inorganic Chemistry 57, no. 4:2278-2287. PNNL-SA-131204. doi:10.1021/acs.inorgchem.7b03154Cowles C.C., R.S. Behling, P. Baldez, M.J. Folsom, R.T. Kouzes, V.L. Kukharev, and A. Lintereur, et al. 2018. Development of a Lithium Fluoride Zinc Sulfide Based Neutron Multiplicity Counter. Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 887. PNNL-SA-123198. doi:10.1016/j.nima.2018.01.015Cui W., P. Li, Z. Wang, S. Zheng, and Y. Zhang. 2018. Adsorption study of selenium ions from aqueous solutions using MgO nanosheets synthesized by ultrasonic method. Journal of Hazardous Materials 341. PNNL-SA-128498. doi:10.1016/j.jhazmat.2017.07.073Dagle V., M.D. Flake, T.L. Lemmon, J. Saavedra Lopez, L. Kovarik, and R.A. Dagle. 2018. Effect of the SiO2 Support on the Catalytic Performance of Ag/ZrO2/SiO2 Catalysts for the Single-Bed Production of Butadiene from Ethanol. Applied Catalysis B: Environmental 236. PNNL-SA-128543. doi:10.1016/j.apcatb.2018.05.055Dahal A.P., R. Mu, I.V. Lyubinetsky, and Z. Dohnalek. 2018. Hydrogen Adsorption and Reaction on RuO2(110). Surface Science 677. PNNL-SA-131853. doi:10.1016/j.susc.2018.07.014Dang L.X., and G.K. Schenter. 2018. Rate Theory of Ion Pairing at the Water Liquid-Vapor Interface: A Case of Sodium Iodide. Journal of Chemical Physics 148, no. 22:222820. PNNL-SA-130944. doi:10.1063/1.5017874De Vetter B.M., T.L. Myers, B.D. Cannon, N.K. Scharko, M.K. Kelly-Gorham, J.F. Corbey, and A.L. Schemer-Kohrn, et al. 2018. Optical and Chemical Characterization of Uranium Dioxide (UO2) and Uraninite Mineral: Calculation of the Fundamental Optical Constants. Journal of Physical Chemistry A 122, no. 35:7062-7070. PNNL-SA-135514. doi:10.1021/acs.jpca.8b05943Debehets J., P. Homm, J. Debehets, M. Menghini, S.A. Chambers, C. Marchiori, and M. Heyns, et al. 2018. Detecting Fermi-level shifts by Auger electron spectroscopy in Si and GaAs. Applied Surface Science 440. PNNL-SA-130366. doi:10.1016/j.apsusc.2018.01.079Desai S., J. Ye, J. Zheng, M.S. Ferrandon, T.E. Webber, A.E. Platero-Prats, and J. Duan, et al. 2018. Well-Defined Rhodium–Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semi-Hydrogenation to E-Alkenes. Journal of the American Chemical Society 140, no. 45:15309-15318. PNNL-SA-137231. doi:10.1021/jacs.8b08550Devaraj A., and P. Eisenlohr. 2018. Atom probe tomography and correlative microscopy: 3D nanoscale characterization of metals, minerals and materials. JOM. The Journal of the Minerals, Metals and Materials Society 70, no. 9:1723-1724. PNNL-SA-136981. doi:10.1007/s11837-018-3007-9Devaraj A., D.E. Perea, J. Liu, L.M. Gordon, T.J. Prosa, P.A. Parikh, and D.R. Diercks, et al. 2018. Three-dimensional nanoscale characterisation of materials by atom probe tomography. International Materials Reviews 63, no. 2:68-101. PNNL-SA-117399. doi:10.1080/09506608.2016.1270728Devaraj A., E.J. Kautz, L. Kovarik, S. Jana, N.R. Overman, C.A. Lavender, and V.V. Joshi. 2018. Phase transformation of metastable discontinuous precipitation products to equilibrium phases in U10Mo alloys. Scripta Materialia 156. PNNL-SA-134393. doi:10.1016/j.scriptamat.2018.07.010Devaraj A., L. Kovarik, E.J. Kautz, B.W. Arey, S. Jana, C.A. Lavender, and V.V. Joshi. 2018. Grain Boundary Engineering to Control the Discontinuous Precipitation in Multicomponent U10Mo Alloy. Acta Materialia 151. PNNL-SA-129167. doi:10.1016/j.actamat.2018.03.039Devaraj A., Z. Xu, F. Abu-Farha, X. Sun, and L.G. Hector. 2018. Nanoscale Solute Partitioning and Carbide Precipitation in a Multiphase TRIP Steel Analyzed by Atom Probe Tomography. JOM. The Journal of the Minerals, Metals and Materials Society 70, no. 9:1752-1757. PNNL-SA-132326. doi:10.1007/s11837-018-2974-1Dong P., K. Han, J. Lee, X. Zhang, Y. Cha, and M. Song. 2018. Controlled Synthesis of Sulfur-Rich Polymeric Selenium Sulfides as Promising Electrode Materials for Long-Life, High-Rate Lithium Metal Batteries. ACS Applied Materials & Interfaces 10, no. 35:29565-29573. PNNL-SA-138167. doi:10.1021/acsami.8b09062Du Y., P.V. Sushko, S.R. Spurgeon, M.E. Bowden, J. Ablett, T. Lee, and N. Quackenbush, et al. 2018. Layer-resolved band bending at the n-SrTiO3(001)/p-Ge(001) interface. Physical Review Materials 2, no. 9:094602. PNNL-SA-134900. doi:10.1103/PhysRevMaterials.2.094602Duan W., B. Li, D. Lu, X. Wei, Z. Nie, V. Murugesan, and J.P. Kizewski, et al. 2018. Towards an All-Vanadium Redox Flow Battery with Higher Theoretical Volumetric Capacities by Utilizing the VO2+/V3+ Couple. Journal of Energy Chemistry 27, no. 5:1381-1385. PNNL-SA-127931. doi:10.1016/j.jechem.2018.05.020Duignan T.T., M. Peng, A.V. Nguyen, X. Zhao, M.D. Baer, and C.J. Mundy. 2018. Detecting the undetectable: The role of trace surfactant in the Jones-Ray effect. Journal of Chemical Physics 149, no. 19:194702. PNNL-SA-136999. doi:10.1063/1.5050421Duignan T.T., M.D. Baer, and C.J. Mundy. 2018. Understanding the Scale of the Single Ion Free Energy: A Critical Test of the Tetra-Phenyl Arsonium and Tetra-Phenyl Borate Assumption. Journal of Chemical Physics 148, no. 22:222819. PNNL-SA-132440. doi:10.1063/1.5020171Dutta A., A.M. Appel, and W.J. Shaw. 2018. Designing electrochemically reversible H2 oxidation/production catalysts. Nature Reviews Chemistry 2, no. 9:244–252. PNNL-SA-136318. doi:10.1038/s41570-018-0032-8Elsaidi S.K., M.A. Sinnwell, A. Devaraj, T.C. Droubay, Z. Nie, V. Murugesan, and B.P. McGrail, et al. 2018. Extraction of Rare Earth Elements using Magnetite@MOF Composites. Journal of Materials Chemistry A 6, no. 38:18438-18443. PNNL-SA-136516. doi:10.1039/c8ta04750bEstevez L., D. Barpaga, J. Zheng, S.R. Sabale, R.L. Patel, J. Zhang, and B.P. McGrail, et al. 2018. Hierarchically Porous Carbon Materials for CO2 Capture: The Role of Pore Structure. Industrial Engineering Chemistry Research 57, no. 4:1262-1268. PNNL-SA-129228. doi:10.1021/acs.iecr.7b03879Evans K.A., Z.C. Kennedy, B.W. Arey, J.F. Christ, H.T. Schaef, S.K. Nune, and R.L. Erikson. 2018. Chemically Active, Porous 3D-Printed Thermoplastic Composites. ACS Applied Materials & Interfaces 10, no. 17:15112-15121. PNNL-SA-129492. doi:10.1021/acsami.7b17565Feng Y., Q. Wan, H. Xiong, S. Zhou, X. Chen, X.I. Pereira Hernandez, and Y. Wang, et al. 2018. Correlating DFT Calculations with CO Oxidation Reactivity on Ga-Doped Pt/CeO2 Single-Atom Catalysts. Journal of Physical Chemistry C 122, no. 39:22460-22468. PNNL-SA-148313. doi:10.1021/acs.jpcc.8b05815Fifield L.S., M. Correa, Y. Shin, and A. Zwoster. 2018. Insight into Thermal Aging of Jacket-bonded Ethylene-propylene Rubber Cable Insulation. In Transactions of the American Nuclear Society, 118, 583-586. La Grange Park, Illinois:American Nuclear Society. PNNL-SA-132107. Flygare J.D., A. Bonneville, R.T. Kouzes, J. Yamaoka, and A. Lintereur. 2018. Muon Borehole Detector Design for Use in 4-D Density Overburden Monitoring. IEEE Transactions on Nuclear Science 65, no. 10:2724-2731. PNNL-SA-116159. doi:10.1109/TNS.2018.2869196Flynn B.T., R.P. Oleksak, S. Thevuthasan, and G.S. Herman. 2018. Interfacial Chemistry-Induced Modulation of Schottky Barrier Heights: In Situ Measurements of the Pt-Amorphous Indium Gallium Zinc Oxide Interface Using X-ray Photoelectron Spectroscopy. ACS Applied Materials & Interfaces 10, no. 4:4333-4340. PNNL-SA-131051. doi:10.1021/acsami.7b18674Frederick R.T., Z. Novotny, F.P. Netzer, G.S. Herman, and Z. Dohnalek. 2018. Growth and Stability of Titanium Dioxide Nanoclusters on Graphene/Ru(0001). Journal of Physical Chemistry B 122, no. 2:640-648. PNNL-SA-126878. doi:10.1021/acs.jpcb.7b05518Fu S., C. Zhu, D. Su, J. Song, S. Yao, S. Feng, and M.H. Engelhard, et al. 2018. Porous Carbon-Hosted Atomically Dispersed Iron–Nitrogen Moiety as Enhanced Electrocatalysts for Oxygen Reduction Reaction in a Wide Range of pH. Small 14, no. 12:Article No. 1703118. PNNL-SA-133964. doi:10.1002/smll.201703118Fu S., J. Song, C. Zhu, G.H. Xu, K. Amine, C. Sun, and X. Li, et al. 2018. Ultrafine and Highly Disordered Ni2Fe1 Nanofoams Enabled Highly Efficient Oxygen Evolution Reaction in Alkaline Electrolyte. Nano Energy 44. PNNL-SA-126521. doi:10.1016/j.nanoen.2017.12.010Galib M., G.K. Schenter, C.J. Mundy, N. Govind, and J.L. Fulton. 2018. Unraveling the Spectral Signatures of Solvent Ordering in K-edge XANES of Aqueous Na+. Journal of Chemical Physics 149, no. 12:Article Number 124503. PNNL-SA-131808. doi:10.1063/1.5024568Gao F., and C. Peden. 2018. Recent Progress in Atomic-Level Understanding of Cu/SSZ-13 Selective Catalytic Reduction Catalysts. Catalysts 8, no. 4:Article No. 140. PNNL-SA-132856. doi:10.3390/catal8040140Gao F., and J. Szanyi. 2018. NOx reduction - The stream of change. Nature Catalysis 1, no. 3:174-175. PNNL-SA-132248. doi:10.1038/s41929-018-0039-zGao F., and J. Szanyi. 2018. On the hydrothermal stability of Cu/SSZ-13 SCR catalysts. Applied Catalysis A: General 560. PNNL-SA-132960. doi:10.1016/j.apcata.2018.04.040Gilliss T., S.I. Alvis, I.J. Arnquist, F.T. Avignone, A.S. Barabash, C.J. Barton, and F. Bertrand, et al. 2018. Recent Results from the MAJORANA DEMONSTRATOR. International Journal of Modern Physics: Conference Series 46. PNNL-SA-132159. doi:10.1142/S2010194518600492Gin S., M. Collin, P. Jollivet, M. Fournier, Y. Minet, L. Dupuy, and T.S. Mahadevan, et al. 2018. Dynamics of self-reorganization explains passivation of silicate glasses. Nature Communications 9, no. 1:Article Number 2169. PNNL-SA-133283. doi:10.1038/s41467-018-04511-2Gittus O., G. Von Rudorff, K.M. Rosso, and J. Blumberger. 2018. Acidity Constants of the Hematite-Liquid Water Interface from Ab Initio Molecular Dynamics. The Journal of Physical Chemistry Letters 9, no. 18:5574-5582. PNNL-SA-140520. doi:10.1021/acs.jpclett.8b01870Glezakou V., and R.J. Rousseau. 2018. Shedding light on black titania. Nature Materials 17, no. 10:856-857. PNNL-SA-136253. doi:10.1038/s41563-018-0150-1Graham T.R., D. Semrouni, E. Mamontov, A.J. Ramirez-Cuesta, K. Page, A.E. Clark, and G.K. Schenter, et al. 2018. Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium-Hydroxide-Aluminate Solutions. Journal of Physical Chemistry B 122, no. 50:12097-12106. PNNL-SA-138723. doi:10.1021/acs.jpcb.8b09375Graham T.R., K. Han, M. Dembowski, A. Krzysko, X. Zhang, J.Z. Hu, and S.B. Clark, et al. 2018. 27Al Pulsed Field Gradient, Diffusion-NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions. Journal of Physical Chemistry B 122, no. 48:10907-10912. PNNL-SA-138291. doi:10.1021/acs.jpcb.8b10145Graham T.R., M. Dembowski, E. Martinez Baez, X. Zhang, N.R. Jaegers, J.Z. Hu, and M.S. Gruszkiewicz, et al. 2018. In-Situ 27Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions Above and Below Saturation with Respect to Gibbsite. Inorganic Chemistry 57, no. 19:11864-11873. PNNL-SA-132754. doi:10.1021/acs.inorgchem.8b00617Guo L., Z. Yang, K. Marcus, Z. Li, B. Luo, L. Zhou, and X. Wang, et al. 2018. MoS2/TiO2 Heterostructures as Nonmetal Plasmonic Photocatalysts for Highly Efficient Hydrogen Evolution. Energy & Environmental Science 11, no. 1:106-114. PNNL-SA-129523. doi:10.1039/C7EE02464AHarmon K.J., Y. Chen, E.J. Bylaska, J.G. Catalano, M.J. Bedzyk, J.H. Weare, and P. Fenter. 2018. Insights on the Alumina-Water Interface Structure by Direct Comparison of Density Functional Simulations with X-ray Reflectivity. Journal of Physical Chemistry C 122, no. 47:26934-26944. PNNL-SA-138269. doi:10.1021/acs.jpcc.8b08522Henzler K., E. Fetisov, M. Galib, M.D. Baer, B.A. Legg, C. Borca, and J.M. Xto, et al. 2018. Supersaturated calcium carbonate solutions are classical. Science Advances 4, no. 1:eaao6283. PNNL-SA-128147. doi:10.1126/sciadv.aao6283Heo I., S.J. Schmieg, S.H. Oh, W. Li, C. Peden, C.H. Kim, and J. Szanyi. 2018. Improved Thermal Stability of a Copper-containing Ceria-based Catalyst for Low Temperature CO Oxidation under Simulated Diesel Exhaust Conditions. Catalysis Science & Technology 8, no. 5:1383-1394. PNNL-SA-130562. doi:10.1039/C7CY02288CHollas A.M., X. Wei, V. Murugesan, Z. Nie, B. Li, D.M. Reed, and J. Liu, et al. 2018. A biomimetic high-capacity phenazine-based anolyte for aqueous organic redox flow batteries. Nature Energy 3, no. 6:508-514. PNNL-SA-130788. doi:10.1038/s41560-018-0167-3Hou G., N. Govind, S.S. Xantheas, and X. Wang. 2018. Deviation from the trans-Effect in Ligand-Exchange Reactions of Zeise’s Ions PtCl3(C2H4)- with Heavier Halides (Br-, I-). Journal of Physical Chemistry A 122, no. 5:1209-1214. PNNL-SA-129320. doi:10.1021/acs.jpca.7b10808Hrovat D., X. Wang, and W. Borden. 2018. Calculations of the Relative Energies of the Low-lying Electronic States of 2,7-Naphthoquinodimethane and 2,7-Naphthoquinone. Substitution of oxygen for CH2 is predicted to increase the singlet-triplet energy difference (Delta E-ST). Journal of Physical Organic Chemistry 31, no. 8:e3824. PNNL-SA-131464. doi:10.1002/poc.3824Hu J.Z., N. Rajput, C. Wan, Y. Shao, X. Deng, N.R. Jaegers, and M.Y. Hu, et al. 2018. 25Mg NMR and Computational Modeling Studies of the Solvation Structures and Molecular Dynamics in Magnesium Based Liquid Electrolytes. Nano Energy 46. PNNL-SA-130126. doi:10.1016/j.nanoen.2018.01.051Hu J.Z., N.R. Jaegers, M.Y. Hu, and K.T. Mueller. 2018. In Situ and Ex Situ NMR for Battery Research. Journal of Physics: Condensed Matter 30, no. 46:Article No. 463001. PNNL-SA-134425. doi:10.1088/1361-648X/aae5b8Huang J., Z. Yang, V. Murugesan, W. Duan, A.M. Hollas, B. Pan, and W. Wang, et al. 2018. A Two-Electron Storage Nonaqueous Organic Redox Flow Battery. Advanced Sustainable Systems 2, no. 3:1700131. PNNL-SA-128375. doi:10.1002/adsu.201700131Huang X., X. Hou, X. Zhang, K.M. Rosso, and L. Zhang. 2018. Facet-Dependent Contaminant Removal Properties of Hematite Nanocrystals and Their Environmental Implications. Environmental Science Nano 5, no. 8:1790-1806. PNNL-SA-132769. doi:10.1039/c8en00548fHuestis P.I., C.I. Pearce, X. Zhang, A.T. N'Diaye, K.M. Rosso, and J. Laverne. 2018. Radiolytic Stability of Gibbsite and Boehmite with Adsorbed Water. Journal of Nuclear Materials 501. PNNL-SA-131809. doi:10.1016/j.jnucmat.2018.01.043Ishida T., E. Wakai, M. Hagiwara, S. Makimura, M. Tada, D.M. Asner, and A.M. Casella, et al. 2018. Study of the radiation damage effect on Titanium metastable beta alloy by high intensity proton beam. Nuclear Materials and Energy 15. PNNL-SA-134718. doi:10.1016/j.nme.2018.04.006Jayasinha Arachchige R.M., S.D. Burton, J. Lu, B. Ginovska, L.K. Harding, M.E. Taylor, and J. Tao, et al. 2018. Solid-State NMR Identification of Intermolecular Interactions in Amelogenin Bound to Hydroxyapatite. Biophysical Journal 115, no. 9:1666-1672. PNNL-SA-131727. doi:10.1016/j.bpj.2018.08.027Jiang W., S.R. Spurgeon, J. Liu, D.K. Schreiber, H. Jung, A. Devaraj, and D.J. Edwards, et al. 2018. Precipitates and voids in cubic silicon carbide implanted with 25Mg+ ions. Journal of Nuclear Materials 498. PNNL-SA-124406. doi:10.1016/j.jnucmat.2017.10.046Jiang Z., S. Zhang, L. Hyldgaard Klausen, J. Song, Q. Li, Z. Wang, and B. Torger Stokke, et al. 2018. In vitro single-cell dissection revealing the interior structure of cable bacteria. Proceedings of the National Academy of Sciences (PNAS) 115, no. 34:8517-8522. PNNL-SA-136014. doi:10.1073/pnas.1807562115Jin B., M.L. Sushko, C. Jin, Z. Liu, and R. Tang. 2018. In situ liquid cell TEM reveals bridge-induced contact and fusion of Au nanocrystals in aqueous solution. Nano Letters 18, no. 10:6551–6556. PNNL-SA-139589. doi:10.1021/acs.nanolett.8b03139Jin H., Y. Ding, M. Wang, Y. Song, Z. Liao, C.J. Newcomb, and X. Wu, et al. 2018. Designable and dynamic single-walled stiff nanotubes assembled from sequence-defined peptoids. Nature Communications 9. PNNL-SA-126066. doi:10.1038/s41467-017-02059-1Jin T., J. Chun, D.R. Dixon, D. Kim, J.V. Crum, C.C. Bonham, and B.J. Vanderveer, et al. 2018. Melter Feed Viscosity during Conversion to Glass: Comparison between Low-Activity Waste and High-Level Waste Feeds. Journal of the American Ceramic Society 101, no. 5:1880–1891. PNNL-SA-127329. doi:10.1111/jace.15352Johnson G.E., V. Prabhakaran, N.D. Browning, B.L. Mehdi, J. Laskin, P.A. Kottke, and A.G. Fedorov. 2018. DRILL Interface Makes Ion Soft Landing Broadly Accessible for Energy Science and Applications. Batteries and Supercaps 1, no. 3:97-101. PNNL-SA-133831. doi:10.1002/batt.201800042Johnson I., S. Chatterjee, G.B. Hall, S.D. Burton, E.L. Campbell, M.A. Conroy, and Y. Du, et al. 2018. Inorganic Ba-Sn Nanocomposite Materials for Sulfate Sequestration from Complex Aqueous Solutions. Environmental Science Nano 5, no. 4:890-903. PNNL-SA-131573. doi:10.1039/C7EN01241AJohnson T.J., P.M. Aker, N.K. Scharko, and S.D. Williams. 2018. Quantitative Infrared and Near-infrared Gas-Phase Spectra for Pyridine: Absolute Intensities and Vibrational Assignments. Journal of Quantitative Spectroscopy and Radiative Transfer 206. PNNL-SA-128188. doi:10.1016/j.jqsrt.2017.11.023Joshi S., W. Li, M.E. Bowden, and D.P. Jaisi. 2018. Sources and Pathways of Formation of Recalcitrant and Residual Phosphorus in an Agricultural Soil. Soil Systems 2, no. 3:Art. No. 45. PNNL-SA-135572. doi:10.3390/soilsystems2030045Kanzler C.R., P. Lian, E.L. Trainer, X. Yang, N. Govind, J.M. Parks, and A.M. Graham. 2018. Emerging Investigator Series: Methylmercury Speciation and Dimethylmercury Production in Sulfidic Solutions. Environmental Science: Processes & Impacts 20, no. 4:584-594. PNNL-SA-130738. doi:10.1039/C7EM00533DKarakoti A.S., P. Yang, W. Wang, V. Patel, A.I. Martinez, V. Shutthanandan, and S. Seal, et al. 2018. Investigation of the Ligand-Nanoparticle Interface: A Cryogenic Approach for Preserving Surface Chemistry. Journal of Physical Chemistry C 122, no. 6:3582-3590. PNNL-SA-131439. doi:10.1021/acs.jpcc.7b09930Kaspar T.C., J.T. Reiser, J.V. Ryan, and N.O. Wall. 2018. Non-destructive characterization of corroded glass surfaces by spectroscopic ellipsometry. Journal of Non-crystalline Solids 481. PNNL-SA-126511. doi:10.1016/j.jnoncrysol.2017.10.054Kaspar T.C., S. Hong, M.E. Bowden, T. Varga, P. Yan, C. Wang, and S.R. Spurgeon, et al. 2018. Tuning piezoelectric properties through epitaxy of La2Ti2O7 and related thin films. Scientific Reports 8. PNNL-SA-128769. doi:10.1038/s41598-018-21009-5Kendall A.J., S. Johnson, R.M. Bullock, and M.T. Mock. 2018. Catalytic Silylation of N2 and Synthesis of NH3 and N2H4 by Net Hydrogen Atom Transfer Reactions using a Chromium P4 Macrocycle. Journal of the American Chemical Society 140, no. 7:2528-2538. PNNL-SA-129950. doi:10.1021/jacs.7b11132Kerisit S.N., F.N. Smith, M.E. Hoover, S.A. Saslow, and N. Qafoku. 2018. Incorporation Modes of Iodate in Calcite. Environmental Science & Technology 52, no. 10:5902-5910. PNNL-SA-129924. doi:10.1021/acs.est.8b00339Khivantsev K., F. Gao, L. Kovarik, Y. Wang, and J. Szanyi. 2018. Molecular Level Understanding of How Oxygen and Carbon Monoxide Improve NOx Storage in Palladium/SSZ-13 Passive NOx Adsorbers: The Role of NO+ and Pd(II)(CO)(NO) Species. Journal of Physical Chemistry C 122, no. 20:10820-10827. PNNL-SA-131978. doi:10.1021/acs.jpcc.8b01007Khivantsev K., N.R. Jaegers, L. Kovarik, J.c. Hanson, F. Tao, Y. Tang, and X. Zhang, et al. 2018. Achieving Atomic Dispersion of Highly Loaded Transition Metals in Small-pore Zeolite SSZ-13: High-capacity and High-efficiency Low Temperature CO and Passive NOx Adsorbers. Angewandte Chemie International Edition 57, no. 51:16672-16677. PNNL-SA-136340. doi:10.1002/anie.201809343Kim I., Z. Li, J. Zheng, A.E. Platero-Prats, A. Mavrantonakis, S.L. Pellizzeri, and M.S. Ferrandon, et al. 2018. Sinter-Resistant Platinum Catalyst Supported by Metal–Organic Framework. Angewandte Chemie International Edition 57, no. 4:909-913. PNNL-SA-136025. doi:10.1002/anie.201708092Kim S., J. Mahmood, C. Kim, G. Han, S. Kim, S. Jung, and G. Zhu, et al. 2018. Defect-Free Encapsulation of Fe0 in 2D Fused Organic Networks as a Durable Oxygen Reduction Electrocatalyst. Journal of the American Chemical Society 140, no. 5:1737-1742. PNNL-SA-133639. doi:10.1021/jacs.7b10663Klug C., A.P. Cardenas, R.M. Bullock, M.J. O'Hagan, and E.S. Wiedner. 2018. Reversing the Tradeoff between Rate and Overpotential in Molecular Electrocatalysts for H2 Production. ACS Catalysis 8, no. 4:3286-3296. PNNL-SA-130125. doi:10.1021/acscatal.7b04379Klyukin K., K.M. Rosso, and V.Y. Alexandrov. 2018. Iron Dissolution from Goethite (alpha-FeOOH) Surfaces in Water by Ab Initio Enhanced Free-Energy Simulations. Journal of Physical Chemistry C 122, no. 28:16086–16091. PNNL-SA-138228. doi:10.1021/acs.jpcc.8b03743Kolli R.P., and A. Devaraj. 2018. A Review of Metastable Beta Titanium Alloys. Metals 8, no. 7:Article number 506. PNNL-SA-137081. doi:10.3390/met8070506Kowalski K. 2018. Properties of coupled-cluster equations originating in excitation sub-algebras. Journal of Chemical Physics 148, no. 9:094104. PNNL-SA-130129. doi:10.1063/1.5010693Lach T.G., A. Devaraj, and T. Byun. 2018. Co-dependent microstructural evolution pathways in metastable d-Ferrite in cast austenitc stainless steels during thermal aging. Acta Materialia 510. PNNL-SA-134908. doi:10.1016/j.jnucmat.2018.08.038Lach T.G., A. Devaraj, K.J. Leonard, and T. Byun. 2018. Co-dependent microstructural evolution pathways in metastable d-ferrite in cast austenitic stainless steels during thermal aging. Journal of Nuclear Materials 510. PNNL-SA-135407. doi:10.1016/j.jnucmat.2018.08.038Laskin J., G.E. Johnson, J. Warneke, and V. Prabhakaran. 2018. From Isolated Ions to Multilayer Functional Materials Using Ion Soft Landing. Angewandte Chemie International Edition 57, no. 50:16270-16284. PNNL-SA-130953. doi:10.1002/anie.201712296Lawter A.R., W.L. Garcia, R.K. Kukkadapu, O. Qafoku, M.E. Bowden, S.A. Saslow, and N. Qafoku. 2018. Technetium and iodine aqueous species immobilization and transformations in the presence of strong reductants and calcite-forming solutions: Remedial action implications. Science of the Total Environment 636. PNNL-SA-129751. doi:10.1016/j.scitotenv.2018.04.240Lee H., H. Lim, X. Ren, L. Yu, M.H. Engelhard, K. Han, and J. Lee, et al. 2018. Detrimental Effects of Chemical Crossover from the Lithium Anode to Cathode in Rechargeable Lithium Metal Batteries. ACS Energy Letters 3, no. 12:2921–2930. PNNL-SA-137789. doi:10.1021/acsenergylett.8b01819Lee H., S. Chen, X. Ren, A.I. Martinez, V. Shutthanandan, V. Murugesan, and K. Han, et al. 2018. Electrode Edge Effects and the Failure Mechanism of Lithium-Metal Batteries. ChemSusChem 11, no. 21:3821-3828. PNNL-SA-134550. doi:10.1002/cssc.201801445Lee J., E. Nakouzi, M. Song, B. Wang, J. Chun, and D. Li. 2018. Mechanistic understanding of the growth kinetics and dynamics of nanoparticle superlattices by coupling interparticle forces from real-time measurements. ACS Nano 12, no. 12:12778-12787. PNNL-SA-136036. doi:10.1021/acsnano.8b07880Lee M., B.P. McGrail, R.J. Rousseau, and V. Glezakou. 2018. Molecular Level Investigation of CH4 and CO2 Adsorption in Hydrated Calcium-Montmorillonite. Journal of Physical Chemistry C 122, no. 2:1125-1134. PNNL-SA-125044. doi:10.1021/acs.jpcc.7b05364Li R., S. Deng, G. Hou, M. Valiev, and X. Wang. 2018. Photoelectron spectroscopy of solvated dicarboxylate and alkali metal ion clusters, M+[O2C(CH2)2CO2]2- [H2O]n (M = Na, K, n = 1-6). Physical Chemistry Chemical Physics 20, no. 46:29051-29060. PNNL-SA-135806. doi:10.1039/c8cp03896aLi X., J. Tao, D. Hu, M.H. Engelhard, W. Zhao, J. Zhang, and W. Xu. 2018. Stability of Polymeric Separators in Lithium Metal Batteries in a Low Voltage Environment. Journal of Materials Chemistry A 6, no. 12:5006-5015. PNNL-SA-131076. doi:10.1039/C7TA11259ALi X., K. Zhang, D. Mitlin, E. Paek, M. Wang, J. Fei, and Y. Huang, et al. 2018. Li-rich Li[Li1/6Fe1/6Ni1/6Mn1/2]O2 (LFNMO) Cathodes: Atomic Scale Insight on the Mechanisms of Cycling Decay and of the Improvement due to Cobalt Phosphate Surface Modification. Small 14, no. 40:Article number 1802570. PNNL-SA-136858. doi:10.1002/smll.201802570Li X., K. Zhang, D. Mitlin, Z. Yang, M. Wang, Y. Tang, and F. Jiang, et al. 2018. Fundamental Insight into Zr Modification of Li- and Mn-Rich Cathodes: Combined Transmission Eelctron Microscopy and Electrochemical Impedance Spectroscopy Study. Chemistry of Materials 30, no. 8:2566-2573. PNNL-SA-130227. doi:10.1021/acs.chemmater.7b04861Li X., Y. Tang, J. Song, W. Yang, M. Wang, C. Zhu, and W. Zhao, et al. 2018. Self-supporting activated carbon/carbon nanotube/reduced graphene oxide flexible electrode for high performance supercapacitor. Carbon 129. PNNL-SA-130448. doi:10.1016/j.carbon.2017.11.099Liang K., K. Marcus, Z. Yang, L. Zhou, H. Pan, Y. Bai, and Y. Du, et al. 2018. Freestanding NiFe Oxyfluoride Holey Film with Ultrahigh Volumetric Capacitance for Flexible Asymmetric Supercapacitors. Small 14, no. 3:Article No. 1702295. PNNL-SA-130019. doi:10.1002/smll.201702295Lim M.B., R.G. Felsted, X. Zhou, B.E. Smith, and P. Pauzauskie. 2018. Patterning of graphene oxide with optoelectronic tweezers. Applied Physics Letters 113, no. 3:Article No. 031106. PNNL-SA-138997. doi:10.1063/1.5025225Lin S., C. Kuo, R.B. Comes, J. Rault, J. Rueff, S. Nemsak, and A. Taleb, et al. 2018. Interface properties and built-in potential profile of a LaCrO3/SrTiO3 superlattice determined by standing-wave excited photoemission spectroscopy. Physical Review B 98, no. 16:165124. PNNL-SA-131974. doi:10.1103/PhysRevB.98.165124Ling F.T., J.E. Post, P.J. Heaney, and E.S. Ilton. 2018. The relationship between Mn oxidation state and structure in triclinic and hexagonal birnessites. Chemical Geology 479. PNNL-SA-135583. doi:10.1016/j.chemgeo.2018.01.011Link K.A., C. Hsieh, A. Tuladhar, Z.A. Chase, Z. Wang, H. Wang, and R.A. Walker. 2018. Vibrational studies of saccharide-induced lipid film reorganization at aqueous/air interfaces. Chemical Physics 512. PNNL-SA-139125. doi:10.1016/j.chemphys.2018.02.011Liu B., W. Xu, J. Tao, P. Yan, J. Zheng, M.H. Engelhard, and D. Lu, et al. 2018. Enhanced Cyclability of Lithium-Oxygen Batteries with Electrodes Protected by Surface Films Induced via In-Situ Electrochemical Process. Advanced Energy Materials 8, no. 11:1702340. PNNL-SA-128613. doi:10.1002/aenm.201702340Liu J., J. Zheng, D. Barpaga, S.R. Sabale, B.W. Arey, M.A. Derewinski, and B.P. McGrail, et al. 2018. A Tunable Bimetallic MOF-74 for Adsorption Chiller Applications. European Journal of Inorganic Chemistry 2018, no. 7:885-889. PNNL-SA-129916. doi:10.1002/ejic.201800042Liu L., S. Zhang, M.E. Bowden, J. Chaudhuri, and J.J. De Yoreo. 2018. In Situ TEM and AFM Investigation of Morphological Controls during the Growth of Single Crystal BaWO4. Crystal Growth & Design 18, no. 3:1367-1375. PNNL-SA-132351. doi:10.1021/acs.cgd.7b01216Liu Q., Y. Zhang, B. Liu, J.E. Amonette, Z. Lin, G. Liu, and P.L. Ambus, et al. 2018. How does biochar influence soil N cycle? A meta-analysis. Plant and Soil 426, no. 1-2:211–225. PNNL-SA-138141. doi:10.1007/s11104-018-3619-4Liu X., H. Dong, X. Yang, L. Kovarik, Y. Chen, and Q. Zeng. 2018. Effects of Citrate on Hexavalent Chromium Reduction By Structural 1 Fe(II) in Nontronite. Journal of Hazardous Materials 343. PNNL-SA-127651. doi:10.1016/j.jhazmat.2017.09.038Loganathan N., G.M. Bowers, A.O. Yazaydin, H.T. Schaef, J.S. Loring, A.G. Kalinichev, and R.J. Kirkpatrick. 2018. Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO2 Intercalation Probed by XRD, NMR, and GCMD Simulations. Journal of Physical Chemistry C 122, no. 8:4391–4402. PNNL-SA-136310. doi:10.1021/acs.jpcc.7b12270Lopez-Ruiz J.A., U. Sanyal, J.D. Egbert, O.Y. Gutierrez-Tinoco, and J.D. Holladay. 2018. Kinetic Investigation of the Sustainable Electrocatalytic Hydrogenation of Benzaldehyde on Pd/C. Effect of Electrolyte Composition and Half-cell Potentials. ACS Sustainable Chemistry & Engineering 6, no. 12:16073-16085. PNNL-SA-131189. doi:10.1021/acssuschemeng.8b02637Loring J.S., Q. Miller, C.J. Thompson, and H.T. Schaef. 2018. Experimental studies of reactivity and transformations of rocks and minerals in water-bearing supercritical CO2. In Science of Carbon Storage in Deep Saline Formations: Process Coupling Across Time and Spatial Scales, edited by P. Newell and A.G. Ilgen. 63-88. Cambridge, Massachusetts:Elsevier. PNNL-SA-129113. doi:10.1016/B978-0-12-812752-0.00004-6Lucero J., S. Elsaidi, R. Anderson, T. Wu, D.A. Gómez-Gualdrón, P.K. Thallapally, and M.A. Carreon. 2018. Time Dependent Structural Evolution of Porous Organic Cage CC3. Crystal Growth & Design 18, no. 2:921-927. PNNL-SA-131927. doi:10.1021/acs.cgd.7b01405Malathy Devi V., R.R. Gamache, B. Vispoel, C.L. Renaud, D.C. Benner, M.A. Smith, and T.A. Blake, et al. 2018. Line shape parameters of air-broadened water vapor transitions in the nu(1) and nu(3) spectral region. Journal of Molecular Spectroscopy 348. PNNL-SA-128866. doi:10.1016/j.jms.2017.11.011McBriarty M.E., J. Stubbs, P. Eng, and K.M. Rosso. 2018. Potential-specific structure at the hematite-electrolyte interface. Advanced Functional Materials 28, no. 8:Article No. 1705618. PNNL-SA-128852. doi:10.1002/adfm.201705618McBriarty M.E., S.N. Kerisit, E.J. Bylaska, S. Shaw, K. Morris, and E.S. Ilton. 2018. Iron Vacancies Accommodate Uranyl Incorporation into Hematite. Environmental Science & Technology 52, no. 11:6282-6290. PNNL-SA-131768. doi:10.1021/acs.est.8b00297Medasani B.K., M.L. Sushko, K.M. Rosso, D.K. Schreiber, and S.M. Bruemmer. 2018. First-principles investigation of native interstitial diffusion in Cr2O3. Journal of Physical Chemistry C 122, no. 24:12984-12993. PNNL-SA-134856. doi:10.1021/acs.jpcc.8b04383Merrill N.A., F. Yan, H. Jin, P. Mu, C. Chen, and M.R. Knecht. 2018. Tunable Assembly of Biomimetic Peptoids as Templates to Control Nanostructure Catalytic Activity. Nanoscale 10, no. 26:12445-12452. PNNL-SA-135764. doi:10.1039/c8nr03852jMiller Q., E.S. Ilton, O. Qafoku, D.A. Dixon, M. Vasiliu, C.J. Thompson, and H.T. Schaef, et al. 2018. Water Structure Controls Carbonic Acid Formation in Adsorbed Water Films. The Journal of Physical Chemistry Letters 9, no. 17:4988–4994. PNNL-SA-136469. doi:10.1021/acs.jpclett.8b02162Miller Q., S.K. Nune, H.T. Schaef, K. Jung, K.M. Denslow, M.S. Prowant, and P.F. Martin, et al. 2018. Microporous and Flexible Framework Acoustic Metamaterials for Sound Attenuation and Contrast Agent Applications. ACS Applied Materials & Interfaces 10, no. 51:44226-44230. PNNL-SA-139317. doi:10.1021/acsami.8b19249Miller Q.R., H.T. Schaef, J. Kaszuba, L. Qiu, M.E. Bowden, and B.P. McGrail. 2018. Tunable manipulation of mineral carbonation kinetics in nanoscale water films via citrate additives. Environmental Science & Technology 52, no. 12:7138-7148. PNNL-SA-131986. doi:10.1021/acs.est.8b00438Mishra K., J. Zheng, R.L. Patel, L. Estevez, H. Jia, L. Luo, and P.Z. El-Khoury, et al. 2018. High Performance Porous Si@C Anodes Synthesized by Low Temperature Aluminothermic Reaction. Electrochimica Acta 269. PNNL-SA-130364. doi:10.1016/j.electacta.2018.02.166Mohamed A.H., R.T. Oxland, M.A. Aldegunde, S.P. Hepplestone, P.V. Sushko, and K. Kalna. 2018. Narrowing of band gap at source/drain contact scheme of nanoscale InAs-nMOS. Solid State Electronics 142. PNNL-SA-136076. doi:10.1016/j.sse.2018.01.006Motkuri R.K., V.S. Vemuri, D. Barpaga, H.T. Schaef, J.S. Loring, P.F. Martin, and D. Lao, et al. 2018. An Efficient, Solvent-Free Process for Synthesizing Anhydrous MgCl2. ACS Sustainable Chemistry & Engineering 6, no. 1:1048-1054. PNNL-SA-119379. doi:10.1021/acssuschemeng.7b03366Mozaffari S., W. Li, C.B. Thompson, S. Ivanov, S. Seifert, B. Lee, and L. Kovarik, et al. 2018. Ligand-Mediated Nucleation and Growth of Palladium Metal Nanoparticles. Journal of Visualized Experiments (JoVE) 136. PNNL-SA-140505. doi:10.3791/57667Mu P., G. Zhou, and C. Chen. 2018. 2D nanomaterials assembled from sequence-defined molecules. Nano-Structures & Nano-Objects 15. PNNL-SA-129009. doi:10.1016/j.nanoso.2017.09.010Myers T.L., R.G. Tonkyn, T.O. Danby, M.S. Taubman, B.E. Bernacki, J.C. Birnbaum, and S.W. Sharpe, et al. 2018. Accurate Measurement of the Optical Constants n and k for a Series of 57 Inorganic and Organic Liquids for Optical Modeling and Detection. Applied Spectroscopy 72, no. 4:535-550. PNNL-SA-127337. doi:10.1177/0003702817735817Nakouzi E., H. Fares, J.B. Schlenoff, and O. Steinbock. 2018. Polyelectrolyte Complex Films Influence the Formation of Polycrystalline Micro-Structures. Soft Matter 14, no. 16:3164-3170. PNNL-SA-132766. doi:10.1039/C7SM02466ENakouzi E., J.A. Soltis, B.A. Legg, G.K. Schenter, X. Zhang, T. Graham, and K.M. Rosso, et al. 2018. Impact of Solution Chemistry and Particle Anisotropy on the Collective Dynamics of Oriented Aggregation. ACS Nano 12, no. 10:10114-10122. PNNL-SA-138292. doi:10.1021/acsnano.8b04909Nakouzi E., J.A. Soltis, B.A. Legg, G.K. Schenter, X. Zhang, T.R. Graham, and K.M. Rosso, et al. 2018. Impact of Solution Chemistry and Particle Anistropy on the Collective Dynamics of Oriented Aggregation. ACS Nano 12, no. 10:10114-10122. PNNL-SA-132757. doi:10.1021/acsnano.8b04909Nanda R., U. Reddy, G.M. Bowers, M.E. Bowden, and R.J. Kirkpatrick. 2018. The Structural and Dynamical Role of Water in Natural Organic Matter: A 2HNMR and XRD Study. Organic Geochemistry 123. PNNL-SA-131438. doi:10.1016/j.orggeochem.2018.06.011Nguyen M., Z. Wang, K.A. Rod, M.I. Childers, C.A. Fernandez, P.K. Koech, and W.D. Bennett, et al. 2018. Atomic origins of the self-healing function in cement-polymer composites. ACS Applied Materials & Interfaces 10, no. 3:3011-3019. PNNL-SA-130887. doi:10.1021/acsami.7b13309Notini L., D. Latta, A. Neumann, C.I. Pearce, M. Sassi, A.T. N'Diaye, and K.M. Rosso, et al. 2018. The role of defects in Fe(II) – goethite electron transfer. Environmental Science & Technology 52, no. 5:2751-2759. PNNL-SA-131667. doi:10.1021/acs.est.7b05772Novotny Z., M. Nguyen, F.P. Netzer, V. Glezakou, R.J. Rousseau, and Z. Dohnalek. 2018. Formation of Supported Graphene Oxide: Evidence for Enolate Species. Journal of the American Chemical Society 140, no. 15:5102-5109. PNNL-SA-127157. doi:10.1021/jacs.7b12791O'Callahan B.T., K.T. Crampton, I.V. Novikova, T. Jian, C. Chen, J.E. Evans, and M.M. Raschke, et al. 2018. Imaging Nanoscale Heterogeneity in Ultrathin Biomimetic and Biological Crystals. Journal of Physical Chemistry C 122, no. 43:24891–24895. PNNL-SA-136203. doi:10.1021/acs.jpcc.8b06681Okolie C., Y. Lyu, L. Kovarik, E. Stavitski, and C. Sievers. 2018. Coupling of Methane to Ethane, Ethylene and Aromatics over Nickel on Ceria-Zirconia at Low Temperatures. ChemCatChem 10, no. 12:2700-2708. PNNL-SA-131737. doi:10.1002/cctc.201701892Okumura M., S.N. Kerisit, I. Bourg, L.N. Lammers, T. Ikeda, M. Sassi, and K.M. Rosso, et al. 2018. Radiocesium interaction with clay minerals: Theory and simulation advances Post-Fukushima. Journal of Environmental Radioactivity 189. PNNL-SA-137174. doi:10.1016/j.jenvrad.2018.03.011Ong P., Z. Yang, P.V. Sushko, and Y. Du. 2018. Formation, Structural Variety, and Impact of Anti-Phase Boundaries on Li Diffusion in LiCoO2 Thin Film Cathodes. The Journal of Physical Chemistry Letters 9, no. 18:5515-5520. PNNL-SA-137774. doi:10.1021/acs.jpclett.8b02185Onik K., M. Gackowski, M.A. Derewinski, and B. Sulikowski. 2018. Mesoporous layered aluminosilicates prepared from protozeolitic nanoclusters: Synthesis, physicochemical and catalytic properties. Journal of Physical Chemistry C 122, no. 45:25983-25991. PNNL-SA-136327. doi:10.1021/acs.jpcc.8b07748Ouyang H., Q. Lu, W. Wang, Y. Song, X. Tu, C. Zhu, and J.N. Smith, et al. 2018. Dual-readout Immunochromatographic Assay by Utilizing MnO2 Nanoflowers as the Unique Colorimetric/Chemiluminescent Probe. Analytical Chemistry 90, no. 8:5747-5152. PNNL-SA-129235. doi:10.1021/acs.analchem.7b05247Pan H., K. Han, M.H. Engelhard, R. Cao, J. Chen, J. Zhang, and K.T. Mueller, et al. 2018. Addressing Passivation in Lithium–Sulfur Battery under Lean-Electrolyte Condition. Advanced Functional Materials 28, no. 38:Article Number 1707234. PNNL-SA-131237. doi:10.1002/adfm.201707234Patel V., M. Singh, E. Mayes, A.I. Martinez, V. Shutthanandan, V. Bansal, and S. Singh, et al. 2018. Ligand-Mediated Reversal of the Oxidation state Dependent ROS Scavenging and Enzyme Mimicking Activity of Ceria Nanoparticles. Chemical Communications 54, no. 99:13973-13976. PNNL-SA-139750. doi:10.1039/c8cc08355jPearce C.I., J.P. Icenhower, R.M. Asmussen, P.G. Tratnyek, K.M. Rosso, W.W. Lukens, and N. Qafoku. 2018. Technetium stabilization in low solubility sulfide phases: A review. ACS Earth and Space Chemistry 2, no. 6:532-547. PNNL-SA-132805. doi:10.1021/acsearthspacechem.8b00015Pearce C.I., R.J. Serne, S.A. Saslow, W. Um, R.M. Asmussen, M.D. Miller, and O. Qafoku, et al. 2018. Characterizing Technetium in Subsurface Sediments for Contaminant Remediation. ACS Earth and Space Chemistry 2, no. 11:1145-1160. PNNL-SA-130781. doi:10.1021/acsearthspacechem.8b00077Pearce C.I., S.A. Saslow, R.M. Asmussen, W. Um, J.N. Serne, M.D. Miller, and O. Qafoku, et al. 2018. Exploiting Knowledge of Technetium in the Subsurface to Develop Remediation Strategies – 18223. In Proceedings of the 44th Annual Waste Management Conference (WM2018), Nuclear and Industrial Robotics, Remote Systems and Other Emerging Technology, March 18-22, 2018, Phoenix, AZ, 8, 5082-5090. Tempe, Arizona:Waste Management Symposia, Inc. PNNL-SA-130601. Pednekar S., J. Chun, and J. Morris. 2018. Bidisperse and polydisperse suspension rheology at large solid fraction. Journal of Rheology 62, no. 2:513-526. PNNL-SA-130632. doi:10.1122/1.5011353Peng B., and K. Kowalski. 2018. Green's function coupled-cluster approach: simulating photoelectron spectra for realistic molecular systems. Journal of Chemical Theory and Computation 14, no. 8:4335-4352. PNNL-SA-133559. doi:10.1021/acs.jctc.8b00313Peng B., and K. Kowalski. 2018. Green’s function coupled cluster formulations utilizing extended inner excitations. Journal of Chemical Physics 149, no. 21:214102. PNNL-SA-136088. doi:10.1063/1.5046529Peng B., and K. Kowalski. 2018. Properties of advanced coupled-cluster Green's function. Molecular Physics 116, no. 5-6:561-569. PNNL-SA-125857. doi:10.1080/00268976.2017.1351630Peng H., C.I. Pearce, W. Huang, Z. Zhu, A.T. N'Diaye, K.M. Rosso, and J. Liu. 2018. Reversible Fe(II) uptake/release by magnetite nanoparticles. Environmental Science: Nano 5, no. 7:1545-1555. PNNL-SA-162482. doi:10.1039/C8EN00328APeters J.W., D.N. Beratan, B.P. Bothner, R. Dyer, C. Harwood, Z.M. Heiden, and R. Hille, et al. 2018. A new era for electron bifurcation. Current Opinion in Chemical Biology 47. PNNL-SA-138678. doi:10.1016/j.cbpa.2018.07.026Peterson R.A., E.C. Buck, J. Chun, R.C. Daniel, D.L. Herting, E.S. Ilton, and G.J. Lumetta, et al. 2018. Review of the Scientific Understanding of Radioactive Waste at the U.S. DOE Hanford Site. Environmental Science & Technology 52, no. 2:381-396. PNNL-SA-128559. doi:10.1021/acs.est.7b04077Petrik N.G., and G.A. Kimmel. 2018. Electron-stimulated reactions in nanoscale water films adsorbed on (alpha)-Al2O3(0001). Physical Chemistry Chemical Physics 20, no. 17:11634-11642. PNNL-SA-132648. doi:10.1039/C8CP01284APetrik N.G., P.I. Huestis, J. Laverne, A. Aleksandrov, T.M. Orlando, and G.A. Kimmel. 2018. Molecular water adsorption and reactions on (alpha)-Al2O3(0001) and (alpha)-Alumina Particles. Journal of Physical Chemistry C 122, no. 17:9540-9551. PNNL-SA-132650. doi:10.1021/acs.jpcc.8b01969Petrik N.G., R. Mu, A.P. Dahal, Z. Wang, A.I. Lyubinetsky, and G.A. Kimmel. 2018. Diffusion and photon-stimulated desorption of CO on TiO2(110). Journal of Physical Chemistry C 122, no. 27:15382-15389. PNNL-SA-133615. doi:10.1021/acs.jpcc.8b03418Pham T.V., and J.L. Fulton. 2018. Contact ion-pair structure in concentrated cesium chloride aqueous solutions: an extended X-ray absorption fine structure study. Journal of Electron Spectroscopy and Related Phenomena 229. PNNL-SA-132706. doi:10.1016/j.elspec.2018.09.004Popel A., T.W. Wietsma, M.H. Engelhard, A. Lea, O. Qafoku, C. Grygiel, and I. Monnet, et al. 2018. The Effect of Ion Irradiation on the Dissolution of UO2 and UO2-based Simulant Fuel. Journal of Alloys and Compounds 735. PNNL-SA-129551. doi:10.1016/j.jallcom.2017.11.216Pouvreau M., M. Dembowski, S.B. Clark, J.G. Reynolds, K.M. Rosso, G.K. Schenter, and C.I. Pearce, et al. 2018. Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation. Journal of Physical Chemistry B 122, no. 29:7394-7402. PNNL-SA-132755. doi:10.1021/acs.jpcb.8b04377Prakash A., M.D. Baer, C.J. Mundy, and W.J. Pfaendtner. 2018. Peptoid backbone flexibilility dictates its interaction with water and surfaces: A molecular dynamics investigation. Biomacromolecules 19, no. 3:1006-1015. PNNL-SA-132333. doi:10.1021/acs.biomac.7b01813Prange M.P., X. Zhang, E.S. Ilton, L. Kovarik, M.H. Engelhard, and S.N. Kerisit. 2018. Electronic Response of Aluminum-Bearing Minerals. Journal of Chemical Physics 149, no. 2:024502. PNNL-SA-132258. doi:10.1063/1.5037104Prange M.P., X. Zhang, M.E. Bowden, Z. Shen, E.S. Ilton, and S.N. Kerisit. 2018. Predicting Surface Energies and Particle Morphologies of Boehmite (y-AlOOH) from Density Functional Theory. Journal of Physical Chemistry C 122, no. 19:10400-10412. PNNL-SA-131316. doi:10.1021/acs.jpcc.8b00278Prodinger S., A. Vjunov, J.Z. Hu, J.L. Fulton, D.M. Camaioni, M.A. Derewinski, and J.A. Lercher. 2018. Elementary Steps of Faujasite Formation Followed by in situ Spectroscopy. Chemistry of Materials 30, no. 3:888-897. PNNL-SA-130041. doi:10.1021/acs.chemmater.7b04554Prodinger S., H. Shi, H. Wang, M.A. Derewinski, and J.A. Lercher. 2018. Impact of Structural Defects and Hydronium Ion Concentration on the Stability of Zeolite BEA in Aqueous Phase. Applied Catalysis B: Environmental 237. PNNL-SA-133584. doi:10.1016/j.apcatb.2018.06.065Qafoku O., E.S. Ilton, M.E. Bowden, L. Kovarik, X. Zhang, R.K. Kukkadapu, and M.H. Engelhard, et al. 2018. Synthesis of Nanometer-Sized Fayalite and Magnesium-Iron(II) Mixture Olivines. Journal of Colloid and Interface Science 515. PNNL-SA-131663. doi:10.1016/j.jcis.2018.01.036Rai D., A. Kitamura, M.J. Altmaier, K.M. Rosso, T. Sasaki, and T. Kobayashi. 2018. A Thermodynamic Model for ZrO2(am) Solubility at 25°C in the Ca2+-Na+-H+- Cl-- OH--H2O System: A Critical Review. Journal of Solution Chemistry 47, no. 5:855-891. PNNL-SA-133220. doi:10.1007/s10953-018-0766-4Raugei S., L.C. Seefeldt, and B. Hoffman. 2018. Critical Computational Analysis Illuminates the Reductive-Elimination Mechanism That Activates Nitrogenase for N2 Reduction. Proceedings of the National Academy of Sciences (PNAS) 115, no. 45:E10521-E10530. PNNL-SA-130353. doi:10.1073/pnas.1810211115Reardon P.N., E.D. Walter, C.L. Marean-Reardon, C.W. Lawrence, M.W. Kleber, and N.M. Washton. 2018. Carbohydrates Protect Protein Against Abiotic Fragmentation By Soil Minerals. Scientific Reports 8. PNNL-SA-132243. doi:10.1038/s41598-017-19119-7Remsing R.C., T. Duignan, M.D. Baer, G.K. Schenter, C.J. Mundy, and J.D. Weeks. 2018. Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions. Journal of Physical Chemistry B 122, no. 13:3519-3527. PNNL-SA-130323. doi:10.1021/acs.jpcb.7b10722Riechers S.L., and S.N. Kerisit. 2018. Anisotropic Growth of Otavite on Calcite: Implications for Heteroepitaxial Growth Mechanisms. Crystal Growth & Design 18, no. 1:159-170.