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Physical Sciences

PSD Publications

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Scientists in the Physical Sciences Directorate publish their research in a host of peer-reviewed journals. The publications below are listed in alphabetical order by first author.

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/T05003

Adiga 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:10.1116/6.0001429

Ahart 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.1c13507

Ahart 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.2c00284

Akhade 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.2021.11.047

Akkineni 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.2106965119

Arnquist 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-y

Arnquist 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.105.064610

Arnquist 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.129.081803

Arnquist 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.129.080401

Aulicino 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.26853

Barona 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/s11244-021-01511-3

Barth 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:10.1063/5.0085298

Bhattacharyya 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/saj2.20382

Bilbrey 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.2022.111700

Cao 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.2c06319

Carroll 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.2c05376

Caspi 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:10.1116/6.0001419

Chambers 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:10.1063/5.0098500

Chen L., L. Kovarik, D. Meira, and J. Szanyi. 2022. "Differentiating and Understanding the Effects of Bulk and Surface Mo Doping on CO2 Hydrogenation over Pd/Anatase-TiO2." ACS Catalysis 12, no. 21:13492-13500. PNNL-SA-177405. doi:10.1021/acscatal.2c03181

Chen 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.2c00684

Chen L., Y. Zhu, L. Meyer, L.V. Hale, T.D. Le, A.J. Karkamkar, and J.A. Lercher, et al. 2022. "Effect of Reaction Conditions on the Hydrogenolysis of Polypropylene and Polyethylene into Gas and Liquid Alkanes." Reaction Chemistry & Engineering 7, no. 4:844-854. PNNL-SA-170008. doi:10.1039/d1re00431j

Cook 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.2c01115

Crampton 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:10.1063/5.0082481

De 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/d2fd00061j

Devaraj 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.202200134

Dohnalkova 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.2022.799694

Driscoll 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.2c01693

Dunn 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.2c00708

Eswaran S.C., S. Subramaniam, U. Sanyal, R.J. Rallo Moya, and X. Zhang. 2022. "Molecular structural dataset of lignin macromolecule elucidating experimental structural compositions." Scientific Data 9, no. 1:Art. No. 647. PNNL-SA-178268. doi:10.1038/s41597-022-01709-4

Felsted 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.1c01174

Feng 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.2022.107794

Feng 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/D2EE01442D

Fu 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.1c01084

Gantzler 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.2022.101025

Gao 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/s41467-022-32359-0

Gao 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.2022.100037

Genc A., L. Kovarik, and H.L. Fraser. 2022. "A Deep Learning Approach for Semantic Segmentation of Unbalanced Data in Electron Tomography of Catalytic Materials." Scientific Reports 12, no. 1:Art. No. 16267. PNNL-SA-174381. doi:10.1038/s41598-022-16429-3

Gunasekara 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.1c05509

Guy 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/kiab577

Gwalani 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:10.1080/21663831.2022.2102947

Gwalani B., Q. Pang, A. Yu, W. Fu, L. Li, M. Pole, and C.J. Roach, et al. 2022. "Extended Shear Deformation of Immiscible Cu-Nb Alloy Resulting in Nanostructuring and Oxygen Ingress with Enhancement in Mechanical Properties." ACS Applied Materials & Interfaces 7, no. 16:13721-13736. PNNL-SA-169151. doi:10.1021/acsomega.1c07368

Han 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.2c02237

Harouaka 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.12429

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 and Technology A 40, no. 2:Art. No. 21601. PNNL-SA-170285. doi:10.1116/6.0001715

Herzog 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/fire5040118

Hu 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.2c00046

Hubbard 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/s43579-021-00092-2

Jia 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.2c00794

Jian 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/s41467-022-30285-9

Jiang 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:10.1063/5.0089865

Jiang 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/d2sc03986a

Jin 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.202201980

Kang J., F. Cintron Colon, H. Kim, J. Kim, T. Varga, Y. Du, and O. Qafoku, et al. 2022. "Removal of iodine (I- and IO3-) from aqueous solutions using CoAl and NiAl layered double hydroxides." Chemical Engineering Journal 430, no. Part 1:132788. PNNL-SA-167297. doi:10.1016/j.cej.2021.132788

Kaspar 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.2c01678

Kaspar T.C., Y. Du, M.H. Engelhard, D.R. Baer, B. Jalan, and J. Ngai. 2022. "Preface for the Special Topic Collection Honoring Dr. Scott Chambers’ 70th Birthday and His Leadership in the Science and Technology of Oxide Thin Films." Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 40, no. 4:Art. No. 41602. PNNL-SA-172072. doi:10.1116/6.0001942

Keen 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-2022-03-30-675

Kennedy 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.2021.102492

Khivantsev 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/D2SC00350C

Khivantsev 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/molecules27072352

Kim H., N. Srividya, I. Lange, E.W. Huchala, B. Ginovska, B. Lange, and S. Raugei. 2022. "Determinants of Selectivity for the Formation of Monocyclic and Bicyclic Products in Monoterpene Synthases." ACS Catalysis 12, no. 12:7453-7469. PNNL-SA-163639. doi:10.1021/acscatal.2c01836

Kollias L., D. Zhang, S.I. Allec, M. Nguyen, M. Lee, D.C. Cantu, and R.J. Rousseau, et al. 2022. "Advanced theory and simulation to guide the development of CO2 capture solvents." ACS Omega 7, no. 15:12453-12466. PNNL-SA-169527. doi:10.1021/acsomega.1c07398

Kollias 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.1c13508

Kringle 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:10.1063/5.0078796

Lee 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. PNNL-32215. Richland, WA: Pacific Northwest National Laboratory. Physical and Flow Properties of Glass Forming Chemicals (V2O5, SnO, SnO2, Cr2O3, FeCr2O4, and ZrSiO4) and Mixtures

Legg 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.abn7087

Li 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/s10853-022-07331-4

Li 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:10.1080/21663831.2022.2057201

Lim 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:10.34133/2022/9863679

Liu 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-y

Liu 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:10.1029/2021GL094914

Liu 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.2022.114856

Liu 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.2c01812

Lonergan 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:10.1117/12.2618920

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Waldrop 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.1c03821

Walter 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:10.1063/5.0052323

Walz 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.202016033

Wang 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.2020.01.034

Wang 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.1c00763

Wang 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:10.1063/5.0056541

Wang 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.1c04012

Wang 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.2021.152964

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Wang 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.202100484

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Wang 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.1c07687

Wang 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.1c02901

Wang 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:10.1116/6.0001103

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Wang 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/s41598-021-81350-0

Wang 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.1c00923

Weindl 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.202015769

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Wu 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.2020.06.016

Xia 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.2021.118006

Xiao 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.2021.106371

Xiao 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.202016334

Xie 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.2020.12.018

Xu 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.2020.117967

Yadav 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.2020.113677

Yang 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.1c00243

Yano 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.0c04235

Yao Y., X. Wu, B. Chen, Z. Tu, O.Y. Gutierrez-Tinoco, Y. Cui, and J. Wang, et al. 2021. "Copper-Based Catalysts Confined in Carbon Nanocage Reactors for Condensed Ester Hydrogenation: Tuning Copper Species by Confined SiO2 and Methanol Resistance." ACS Sustainable Chemistry & Engineering 9, no. 48:16270-16280. PNNL-SA-168626. doi:10.1021/acssuschemeng.1c05526

Yik 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.2020.119797

Yokosuk 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.414107

Yokosuk 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:10.1117/12.2588323

Yuan 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.1c02678

Yuan 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.1c03533

Yuan 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.1c03336

Zalibera 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/d0sc07045a

Zang 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/membranes11050317

Zhang 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.1c01111

Zhang J., B. Sudduth, J. Sun, L. Kovarik, M.H. Engelhard, and Y. Wang. 2021. "Elucidating the Active Site and the Role of Alkali Metals in Selective Hydrodeoxygenation of Phenols over Iron-carbide-based Catalyst." ChemSusChem 14, no. 20:546-4555. PNNL-SA-160963. doi:10.1002/cssc.202101382

Zhang 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.2021.104992

Zhang 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.201905784

Zhang X. 2021. "Applications of Kinetic Methods in Thermal Analysis: A Review." Engineered Science 14. PNNL-SA-154259. doi:10.30919/es8d1132

Zhang 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.2020.10.028

Zhao 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.1c00564

Zhao 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.1c00332

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Zhao 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.1c03085

Zheng 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.202102337

Zhu 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/s41586-021-03300-0

Zhu 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.1c02276

Ziatdinov 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.0c03447

Zong 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/P02024

Ahart 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/c9cp06482f

Akhade 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.2020.03.030

Akhade 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.0c00158

Andrews 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.9b07041

Andrews E.M., J.D. Egbert, U. Sanyal, J.D. Holladay, and R.S. Weber. 2020. "Anode-Boosted Electrolysis in Electrochemical Upgrading of Bio-oils and in the Production of H2." Energy and Fuels 34, no. 2:1099-1100. PNNL-SA-145714. doi:10.1021/acs.energyfuels.9b02524

Anovitz 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.2020.08.016

Apra 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:10.1177/0003702820923392

Apra 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:10.1063/5.0004997

Artz 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.9b08756

Asmis 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.202003537

Bagus 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:10.1063/5.0030350

Bagus 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:10.1063/1.5135595

Bagus 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.2020.114135

Banuelos 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/D0CP03503C

Bao 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.201900167

Barca 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:10.1063/5.0005188

Bard 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.9b04076

Barpaga 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.0c01740

Bauman 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:10.1080/00268976.2020.1725669

Bernacki 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.59.9.092005

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Zhang 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.0c01099

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Zhang 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/d0sc00983k

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Zhang 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.202000749

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Zhang 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.0c00388

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Zhao 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.0c00701

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Zhao 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.2020.125777

Zheng 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.9b11963

Zheng 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.202000772

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Zhu 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

Zhu Y., X. Zhang, K. Koh, L. Kovarik, J.L. Fulton, K.M. Rosso, and O.Y. Gutierrez-Tinoco. 2020. "Inverse Iron Oxide/Metal Catalysts from Galvanic Replacement." Nature Communications 11. PNNL-SA-152213. doi:10.1038/s41467-020-16830-4

2019

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Alvis 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.99.065501

Alvis 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.99.072004

Amonette 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.2019.05.010

Andersen 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.8b03944

Andrade 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.9b00224

Apra 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.9b06182

Apra 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:10.1063/1.5089510

Arnquist 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.2019.162443

Athariboroujeny 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.9b00967

Bagus 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.8b05576

Bagus 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:10.1063/1.5108728

Ballor 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-y

Barpaga 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.9b00380

Bauman 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:10.1063/1.5094643

Bauman 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:10.1063/1.5128103

Be 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.8b00156

Be 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.9b00185

Bhattacharya 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.201903221

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Bowers 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.8b00214

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2018

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2017

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Xu M., S.L. Riechers, E.S. Ilton, Y. Du, L. Kovarik, T. Varga, and B.W. Arey, et al. 2017. "Manganese-Calcium Intermixing Facilitates Heteroepitaxial Growth at the (10-14) Calcite-Water Interface." Chemical Geology 470. PNNL-SA-125533. doi:10.1016/j.chemgeo.2017.09.001

Yao J., B.W. Arey, L. Yang, F. Zhang, R.E. Komorek, J. Chun, and X. Yu. 2017. "In Situ Characterization of Boehmite Particles in Water Using Liquid SEM." Journal of Visualized Experiments. PNNL-SA-123903. doi:10.3791/56058

Zang H., W. Liu, T. Li, C. He, D. Yun, W. Jiang, and A. Devaraj, et al. 2017. "VACANCY EFFECTS ON THE FORMATION OF HELIUM AND KRYPTON CAVITIES IN 3C-SiC IRRADIATED AND ANNEALED AT ELEVATED TEMPERATURES." In Fusion Materials Semiannual Progress Report For Period Ending December 31, 2016, edited by Dl Clark. 67-68. Oak Ridge, Tennessee:Oak Ridge National Laboratory. PNNL-SA-124009.

Zarzycki P.P., and K.M. Rosso. 2017. "Stochastic Simulation of Isotopic Exchange Mechanisms for Fe(II)-Catalyzed Recrystallization of Goethite." Environmental Science & Technology 51, no. 13:7552-7559. PNNL-SA-129114. doi:10.1021/acs.est.7b01491

Zhang H., P. Li, Z. Wang, X. Zhang, S. Zheng, and Y. Zhang. 2017. "In Situ synthesis of y-AlOOH and Synchronous Adsorption Separation of V(V) from Highly Concentrated Cr(VI) Multiplex Complex Solutions." ACS Sustainable Chemistry & Engineering 5, no. 8:6674-6681. PNNL-SA-128401. doi:10.1021/acssuschemeng.7b00918

Zhang K.L., R. Wu, F. Tang, W. Li, F.E. Oropeza, L. Qiao, and V.K. Lazarov, et al. 2017. "Electronic structure and band alignment at the NiO and SrTiO3 p-n heterojunctions." ACS Applied Materials & Interfaces 9, no. 31:26549-26555. PNNL-SA-127447. doi:10.1021/acsami.7b06025

Zhang S., A.M. Appel, and R.M. Bullock. 2017. "Reversible Heterolytic Cleavage of the H-H Bond by Molybdenum Complexes: Controlling the Dynamics of Exchange Between Proton and Hydride." Journal of the American Chemical Society 139, no. 21:7376-7387. PNNL-SA-125042. doi:10.1021/jacs.7b03053

Zhang X., X. Zhang, T.R. Graham, C.I. Pearce, B.L. Mehdi, A.T. N'Diaye, and S.N. Kerisit, et al. 2017. "Fast Synthesis of Gibbsite Nanoplates and Process Optimization using Box-Behnken Experimental Design." Crystal Growth & Design 17, no. 12:6801-6808. PNNL-SA-129361. doi:10.1021/acs.cgd.7b01400

Zhang X., Y. He, M.L. Sushko, J. Liu, L. Luo, J.J. De Yoreo, and S.X. Mao, et al. 2017. "Direction-Specific van der Waals Attraction Between Rutile TiO2 Nanocrystals." Science 356, no. 6336:434-437. PNNL-SA-122696. doi:10.1126/science.aah6902

Zhang X., Z. Shen, J. Liu, S.N. Kerisit, M.E. Bowden, M.L. Sushko, and J.J. De Yoreo, et al. 2017. "Direction-Specific Interaction Forces Underlying ZnO Crystal Growth by Oriented Attachment." Nature Communications 8. PNNL-SA-127665. doi:10.1038/s41467-017-00844-6

Zhang Y., J. Rouxel, J. Autschbach, N. Govind, and S. Mukamel. 2017. "X-ray Circular Dichroism Signals: A Unique Probe of Local Molecular Chirality." Chemical Science 8, no. 9:5969-5978. PNNL-SA-125728. doi:10.1039/c7sc01347g

Zhao Z., H. Shi, C. Wan, M.Y. Hu, Y. Liu, D. Mei, and D.M. Camaioni, et al. 2017. "“Mechanism of Phenol Alkylation in Zeolite H-BEA Using In Situ Solid-State NMR Spectroscopy”." Journal of the American Chemical Society 139, no. 27:9178-9185. PNNL-SA-122818. doi:10.1021/jacs.7b02153

Zheng J., V.S. Vemuri, L. Estevez, P.K. Koech, T. Varga, D.M. Camaioni, and T.A. Blake, et al. 2017. "Pore-Engineered Metal-Organic Frameworks with Excellent Adsorption of Water and Fluorocarbon Refrigerant for Cooling Applications." Journal of the American Chemical Society 139, no. 31:10601-10604. PNNL-SA-124980. doi:10.1021/jacs.7b04872

Zheng X., R.S. Renslow, M.M. Makola, I.K. Webb, L. Deng, D.G. Thomas, and N. Govind, et al. 2017. "Structural Elucidation of cis/trans Dicaffeoylquinic Acid Photoisomerization Using Ion Mobility Spectrometry-Mass Spectrometry." The Journal of Physical Chemistry Letters 8, no. 7:1381-1388. PNNL-SA-123119. doi:10.1021/acs.jpclett.6b03015

Zheng Y., L. Kovarik, M.H. Engelhard, Y. Wang, Y. Wang, F. Gao, and J. Szanyi. 2017. "Low-Temperature Pd/Zeolite Passive NOx Adsorbers: Structure, Performance and Adsorption Chemistry." Journal of Physical Chemistry C 121, no. 29:15793-15803. PNNL-SA-125868. doi:10.1021/acs.jpcc.7b04312

Zhou Y., X. Cheng, C.H. Yen, C.M. Wai, C. Wang, J. Yang, and Y. Lin. 2017. "Synthesis Of An Excellent Electrocatalyst For Oxygen Reduction Reaction With Supercritical Fluid: Graphene Cellular Monolith With Ultrafine And Highly Dispersive Multimetallic Nanoparticles." Journal of Power Sources 347. PNNL-SA-123457. doi:10.1016/j.jpowsour.2017.02.044

Zhu C., S. Fu, B. Xu, J. Song, Q. Shi, M.H. Engelhard, and X. Li, et al. 2017. "Sugar Blowing-induced Porous Cobalt Phosphide/nitrogen-doped Carbon Nanostructures With Enhanced Electrochemical Oxidation Performance Towards Water And Other Small Molecules." Small 13, no. 33:Article No. 1700796. PNNL-SA-123210. doi:10.1002/smll.201700796

Zhu C., S. Fu, J. Song, Q. Shi, D. Su, M.H. Engelhard, and X. Li, et al. 2017. "Self-Assembled Fe-N-Doped Carbon Nanotube Aerogels with Single-Atom Catalysis Feature as Highly Efficient Oxygen Reduction Electrocatalysts." Small 13, no. 15:Article No. 1603407. PNNL-SA-119038. doi:10.1002/smll.201603407

Zhu Y., and N.D. Browning. 2017. "The Role of Gas in Determining Image Quality and Resolution During In Situ Scanning Transmission Electron Microscopy Experiments." ChemCatChem 9, no. 18:3478-3485. PNNL-SA-126401. doi:10.1002/cctc.201700474

Zhu Y., P.V. Sushko, D. Melzer, E. Jensen, L. Kovarik, C. Ophus, and M. Sanchez-Sanchez, et al. 2017. "Formation of Oxygen Radical Sites on MoVNbTeOx by Cooperative Electron Redistribution." Journal of the American Chemical Society 139, no. 36:12342-12345. PNNL-SA-129307. doi:10.1021/jacs.7b05240

Zong Z., S.K. Elsaidi, P.K. Thallapally, and M.A. Carreon. 2017. "Highly Permeable AIPO-18 Membranes for N-2/CH4 Separation." Industrial Engineering Chemistry Research 56, no. 14:4113-4118. PNNL-SA-126553. doi:10.1021/acs.iecr.7b00853

2016

Abellan Baeza P., L.R. Parent, N.M. Al Hasan, C. Park, I. Arslan, A.M. Karim, and J.E. Evans, et al. 2016. "Gaining Control over Radiolytic Synthesis of Uniform Sub-3-nanometer Palladium Nanoparticles: Use of Aromatic Liquids in the Electron Microscope." Langmuir 32, no. 6:1468-1477. PNNL-SA-108941. doi:10.1021/acs.langmuir.5b04200

Abgrall N., I.J. Arnquist, F.T. Avignone, A. Barabash, F. Bertrand, A.W. Bradley, and V. Brudanin, et al. 2016. "High voltage testing for the Majorana Demonstrator." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 823. PNNL-SA-120182. doi:10.1016/j.nima.2016.04.006

Abgrall N., I.J. Arnquist, F.T. Avignone, A.S. Barabash, F. Bertrand, A.W. Bradley, and V. Brudanin, et al. 2016. "Search for Pauli exclusion principle violating atomic transitions and electron decay with a p-type point contact germanium detector." European Physical Journal C 76, no. 11:Article No. 619. PNNL-SA-123051. doi:10.1140/epjc/s10052-016-4467-0

Abgrall N., I.J. Arnquist, F.T. Avignone, H.O. Back, A.S. Barabash, F. Bertrand, and M. Boswell, et al. 2016. "The MAJORANA Demonstrator Radioassay Program." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 828. PNNL-SA-115634. doi:10.1016/j.nima.2016.04.070

Aguiar J.A., S. Wozny, N.R. Alkurd, M. Yang, L. Kovarik, T. Holesinger, and M.M. Al-Jassim, et al. 2016. "Effect of Water Vapor, Temperature, and Rapid Annealing on Formamidinium Lead Triiodide Perovskite Crystallization." ACS Energy Letters 1, no. 1:155-161. PNNL-SA-119094. doi:10.1021/acsenergylett.6b00042

Alexandrov V.Y., M.L. Sushko, D.K. Schreiber, S.M. Bruemmer, and K.M. Rosso. 2016. "Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking." Corrosion Science 113. PNNL-SA-123692. doi:10.1016/j.corsci.2016.10.001

Alexopoulos K., M. Lee, Y. Liu, Y. Zhi, Y. Liu, M. Reyniers, and G.B. Marin, et al. 2016. "Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy and Adsorption Free Energy of Ethanol in H-ZSM-5." Journal of Physical Chemistry C 120, no. 13:7172-7182. PNNL-SA-116157. doi:10.1021/acs.jpcc.6b00923

Amonette J.E., and J. Matyas. 2016. "Determination of ferrous and total iron in refractory spinels." Analytica Chimica Acta 910. PNNL-SA-113714. doi:10.1016/j.aca.2015.12.024

Amonette J.E., M. Garcia-Perez, D. Sjoding, and M.R. Fuchs. 2016. Biochar from Biomass and its Potential Agronomic and Environmental Use in Washington: A Promising Alternative to Drawdown Carbon from the Atmosphere and Develop a New Industry. PNNL-25239. Richland, WA: Pacific Northwest National Laboratory. Biochar from Biomass and its Potential Agronomic and Environmental Use in Washington: A Promising Alternative to Drawdown Carbon from the Atmosphere and Develop a New Industry

Andersen A., P.N. Reardon, S.S. Chacon, N. Qafoku, N.M. Washton, and M. Kleber. 2016. "Protein-mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure." Langmuir 32, no. 24:6194-6209. PNNL-SA-116971. doi:10.1021/acs.langmuir.6b01198

Andersson M.P., S. Dobberschutz, K.K. Sand, D.J. Tobler, J.J. De Yoreo, and S.L. Stipp. 2016. "A Microkinetic Model of Calcite Step Growth." Angewandte Chemie International Edition 55, no. 37:11086-11090. PNNL-SA-122782. doi:10.1002/anie.201604357

Apra E., and K. Kowalski. 2016. "Implementation of high-order multireference coupled-cluster methods on Intel many integrated core architecture." Journal of Chemical Theory and Computation 12, no. 3:1129-1138. PNNL-ACT-SA-10104. doi:10.1021/acs.jctc.5b00957

Arnquist I.J., L. Thomas, J.W. Grate, M. Bliss, and E.W. Hoppe. 2016. "A Dry Ashing Assay Method for the Trace Determination of Th and U in Polymers Using Inductively Coupled Plasma Mass Spectrometry." Journal of Radioanalytical and Nuclear Chemistry 307, no. 3:1883-1890. PNNL-SA-110554. doi:10.1007/s10967-015-4343-7

Arsenault E.A., D.A. Obenchain, Y. Choi, T.A. Blake, S.A. Cooke, and S.E. Novick. 2016. "A Study of 2-Iodobutane by Rotational Spectroscopy." Journal of Physical Chemistry A 120, no. 36:7145-7151. PNNL-SA-118921. doi:10.1021/acs.jpca.6b06938

Atta Fynn R., E.J. Bylaska, and W.A. De Jong. 2016. "Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions." Journal of Physical Chemistry A 120, no. 51:10216-10222. PNNL-SA-122830. doi:10.1021/acs.jpca.6b09878

Baer M.D., and C.J. Mundy. 2016. "Local Aqueous Solvation Structure Around Ca2+ During Ca2+---Cl- Pair Formation." Journal of Physical Chemistry B 120, no. 8:1885-1893. PNNL-SA-113515. doi:10.1021/acs.jpcb.5b09579

Baker C., J.L. Gole, J.I. Brauer, S. Graham, J.Z. Hu, J. Kenvin, and A.D. D'Amico, et al. 2016. "Activity of titania and zeolite samples dosed with triethylamine." Microporous and Mesoporous Materials 220. PNNL-SA-105966. doi:10.1016/j.micromeso.2015.08.022

Banerjee D., C.M. Simon, A.M. Plonka, R.K. Motkuri, J. Liu, X. Chen, and B. Smit, et al. 2016. "Metal-Organic Framework with Optimal Adsorption, Separation, and Selectivity towards Xenon." Nature Communications 7. PNNL-SA-116761. doi:10.1038/ncomms11831

Banerjee D., D. Kim, M.J. Schweiger, A.A. Kruger, and P.K. Thallapally. 2016. "Removal of TcO4- ions from Solution: Materials and Future Outlook." Chemical Society Reviews 45, no. 10:2724-2739. PNNL-SA-117349. doi:10.1039/c5cs00330j

Banerjee D., S.K. Elsaidi, B.A. Aguila, B. Li, D. Kim, M.J. Schweiger, and A.A. Kruger, et al. 2016. "Removal of Pertechnetate-Related Oxyanion from Solution Using Functionalized Hierarchical Porous Frameworks." Chemistry - A European Journal 22, no. 49:17581-17584. PNNL-SA-122537. doi:10.1002/chem.201603908

Banerjee D., W. Xu, Z. Nie, L. Johnson, C. Coghlan, M.L. Sushko, and D. Kim, et al. 2016. "Zirconium-Based Metal-Organic Frameworkds for Removal of Perrhenate from Water." Inorganic Chemistry 55, no. 17:8241-8243. PNNL-SA-116173. doi:10.1021/acs.inorgchem.6b01004

Behling R.S., M. Bliss, C.C. Cowles, R.T. Kouzes, A. Lintereur, S.M. Robinson, and E.R. Siciliano, et al. 2016. "Measurement and Comparison of the Light Output of Ni-doped 6LiF/ZnS for Use in Neutron Multiplicity Counting." In Nuclear Science Symposium and Medical Imaging Conference (NSS/MIC 2015), October 31-November 7, San Diego, California. Piscataway, New Jersey:IEEE. PNNL-SA-114810. doi:10.1109/NSSMIC.2015.7581840

Beiswenger T.N., T.L. Myers, C.S. Brauer, Y. Su, T.A. Blake, A.B. Ertel, and R.G. Tonkyn, et al. 2016. "Experimental Effects on IR Reflectance Spectra: Particle Size and Morphology." In Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XXII, April 17, 2016, Baltimore, Maryland. Proceedings of the SPIE, edited by M Velez-Reyes and DW Messinger, 9840, Paper No. 98400I. Bellingham, Washington:SPIE. PNNL-SA-117157. doi:10.1117/12.2223909

Beletskiy E.V., X. Wang, and S.R. Kass. 2016. "Anion Binding of One-, Two-, and Three-Armed Thiourea Receptors Examined via Photoelectron Spectroscopy and Quantum Computations." Journal of Physical Chemistry A 120, no. 42:8309-8316. PNNL-SA-120485. doi:10.1021/acs.jpca.6b08438

Berto T.F., K.E. Sanwald, J.P. Byers, N.D. Browning, O.Y. Gutierrez, and J.A. Lercher. 2016. "Enabling Overall Water Splitting on Photocatalysts by CO-Covered Noble Metal Co-catalysts." The Journal of Physical Chemistry Letters 7, no. 21:4358-4362. PNNL-SA-122792. doi:10.1021/acs.jpclett.6b02151

Bhaskaran-Nair K., K. Kowalski, and W.A. Shelton. 2016. "Coupled Cluster Green function: model involving single and double excitations." Journal of Chemical Physics 144, no. 14:144101. PNNL-SA-114925. doi:10.1063/1.4944960

Bhattacharya P., U. Ramasamy, S. Krueger, J.W. Robinson, B.J. Tarasevich, A. Martini, and L. Cosimbescu. 2016. "Trends in Thermoresponsive Behavior of Lipophilic Polymers." Industrial and Engineering Chemistry Research 55, no. 51:12983-12990. PNNL-SA-120319. doi:10.1021/acs.iecr.6b03812

Bligaard T., R.M. Bullock, C.T. Campbell, J. Chen, B.C. Gates, R.J. Gorte, and C.W. Jones, et al. 2016. "Towards Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities." ACS Catalysis 6, no. 4:2590-2602. PNNL-SA-116548. doi:10.1021/acscatal.6b00183

Bonneville A.H., and R.T. Kouzes. 2016. "Muon Tomography of Deep Reservoirs." FastTIMES 21, no. 4:29-34. PNNL-SA-123117.

Borin V.A., S.M. Matveev, D.S. Budkina, P.Z. El-Khoury, and A.N. Tarnovsky. 2016. "Direct photoisomerization of CH2I2 vs CHBr3 in the gas phase: a joint 50 fs experimental and multireference resonance-theoretical study." Physical Chemistry Chemical Physics 18, no. 41:28883-28892. PNNL-SA-119766. doi:10.1039/c6cp05129d

Brabec J., S. Banik, K. Kowalski, and J. Pittner. 2016. "Perturbative universal state-selective correction for a state-specific multi-reference coupled cluster methods." Journal of Chemical Physics 145, no. 16:Article No. 164106. PNNL-SA-116405. doi:10.1063/1.4965826

Brooks K.P., M.E. Bowden, A.J. Karkamkar, A.Y. Houghton, and T. Autrey. 2016. "Coupling of Exothermic and Endothermic Hydrogen Storage Materials." Journal of Power Sources 324. PNNL-SA-113561. doi:10.1016/j.jpowsour.2016.05.067

Brown D.M., H.M. Cho, and W.A. De Jong. 2016. "Bridging experiment and theory: a template for unifying NMR data and electronic structure calculations." Journal of Cheminformatics 8, no. 8:1-9. PNNL-SA-111831. doi:10.1186/s13321-016-0120-z

Byrne J., G. van der Laan, A. Figueroa, O. Qafoku, C. Wang, C.I. Pearce, and M.J. Jackson, et al. 2016. "Size dependent microbial oxidation and reduction of magnetite nano-and micro-particles." Scientific Reports 6. PNNL-SA-119852. doi:10.1038/srep30969

Callini E., Z.O. Kocabas, B.C. Hauback, S. Orimo, C.M. Jensen, M. Domheim, and D. Grant, et al. 2016. "Complex And Liquid Hydrides For Energy Storage." Applied Physics A, Materials Science and Processing 122, no. 4:Article No. 353. PNNL-SA-113140. doi:10.1007/s00339-016-9881-5

Cantu Cantu D., D. Malhotra, P.K. Koech, D.J. Heldebrant, F. Zheng, C.J. Freeman, and R.J. Rousseau, et al. 2016. "Structure-Property Reduced Order Model for Viscosity Prediction in Single-Component CO2- Binding Organic Liquids." Green Chemistry 18, no. 22:10.1039/C6GC02203K. PNNL-SA-119405. doi:10.1039/c6gc02203k

Cantu Cantu D., J. Lee, M. Lee, D.J. Heldebrant, P.K. Koech, C.J. Freeman, and R.J. Rousseau, et al. 2016. "Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity." The Journal of Physical Chemistry Letters 7, no. 9:1646-1652. PNNL-SA-114453. doi:10.1021/acs.jpclett.6b00395

Cao R., J. Chen, K. Han, W. Xu, D. Mei, P. Bhattacharya, and M.H. Engelhard, et al. 2016. "Effect of the Anion Activity on the Stability of Li Metal Anodes in Lithium-Sulfur Batteries." Advanced Functional Materials 26, no. 18:3059-3066. PNNL-SA-114711. doi:10.1002/adfm.201505074

Cao R., K. Mushra, X. Li, J. Qian, M.H. Engelhard, M.E. Bowden, and K. Han, et al. 2016. "Enabling room temperature sodium metal batteries." Nano Energy 30. PNNL-SA-118713. doi:10.1016/j.nanoen.2016.09.013

Capan C., R. Dempsey, S.I. Sinkov, B.K. McNamara, and H.M. Cho. 2016. "Probing the Pu4+ Magnetic Moment in PuF4 with 19F NMR Spectroscopy." Physical Review B 93, no. 22:224409. PNNL-SA-116965. doi:10.1103/PhysRevB.93.224409

Cardenas A.J., B. Ginovska-Pangovska, N. Kumar, J. Hou, S. Raugei, M.L. Helm, and A.M. Appel, et al. 2016. "Controlling Proton Delivery with Catalyst Structural Dynamics." Angewandte Chemie International Edition 55, no. 43:13509-13513. PNNL-SA-115082. doi:10.1002/anie.201607460

Castro K.P., T.T. Clikeman, N.J. DeWeerd, E.V. Bukovsky, K.C. Rippy, I.V. Kuvychko, and G. Hou, et al. 2016. "Incremental Tuning Up of Fluorous Phenazine Acceptors." Chemistry - A European Journal 22, no. 12:3930-3936. PNNL-SA-114770. doi:10.1002/chem.201504122

Chaka A.M., A.R. Felmy, and O. Qafoku. 2016. "Ab initio thermodynamics of magnesium carbonates and hydrates in water-saturated supercritical CO2 and CO2-rich regions." Chemical Geology 434. PNNL-SA-117665. doi:10.1016/j.chemgeo.2016.04.005

Chambers S.A. 2016. "Probing Perovskite Interfaces and Superlattices with X-ray Photoemission Spectroscopy." In Hard X-ray Photoelectron Spectroscopy. Springer Series in Surface Sciences, edited by J. Woicik. 341-380. Cham:Springer International Publishing. PNNL-SA-98864. doi:10.1007/978-3-319-24043-5_14

Chambers S.A., T.C. Kaspar, A. Prakash, G. Haugstad, and B. Jalan. 2016. "Band alignment at epitaxial BaSnO3/SrTiO3(001) and BaSnO3/LaAlO3(001) heterojunctions." Applied Physics Letters 108, no. 15:Article No. 152104. PNNL-SA-115710. doi:10.1063/1.4946762

Chatterjee S., M.A. Conroy, F.N. Smith, H. Jung, Z. Wang, R.A. Peterson, and A. Huq, et al. 2016. "Can Cr(III) substitute for Al(III) in the structure of Boehmite?." RSC Advances 6, no. 109:107628-107637. PNNL-SA-119359. doi:10.1039/c6ra20234a

Chen C., R. Zuckermann, and J.J. De Yoreo. 2016. "Surface-Directed Assembly of Sequence-Defined Synthetic Polymers into Networks of Hexagonally Patterned Nanoribbons with Controlled Functionalities." ACS Nano 10, no. 5:5314-5320. PNNL-SA-116103. doi:10.1021/acsnano.6b01333

Chen C., X. Ma, Y. Chen, D. Li, J.J. De Yoreo, and M.D. Daily. 2016. "Self-assembly of membrane-like materials from highly stable protein-mimetics." In 2015 MRS Spring Meeting & Exhibit April 6-10, 2015 San Francisco, California. Warrendale, Pennsylvania:Materials Research Society. PNNL-SA-108839.

Chen H., Z. Wei, M. Kollar, F. Gao, Y. Wang, J. Szanyi, and C.H. Peden. 2016. "NO oxidation on Zeolite Supported Cu Catalysts: Formation and Reactivity of Surface Nitrates." Catalysis Today 267. PNNL-SA-112957. doi:10.1016/j.cattod.2015.11.039

Chen Y., E.J. Bylaska, and J.H. Weare. 2016. "First Principle Estimation of Geochemically Important Transition Metal Oxide Properties: Structure and Dynamics of the Bulk, Surface and Mineral/Aqueous Fluid Interface." In Molecular Modeling of Geochemical Reactions: An Introduction, edited by JD Kubicki. 107-149. Chichester:John Wiley & Sons, Ltd. PNNL-SA-130898. doi:10.1002/9781118845226.ch4

Cheng Y., D. Choi, K. Han, K.T. Mueller, J. Zhang, V.L. Sprenkle, and J. Liu, et al. 2016. "Toward the Design of High Voltage Magnesium-Lithium Hybrid Batteries Using Dual-Salt Electrolytes." Chemical Communications 52, no. 31:5379-5382. PNNL-SA-115745. doi:10.1039/C6CC00986G

Cheng Y., Y. Shao, V. Raju, X. Ji, B.L. Mehdi, K. Han, and M.H. Engelhard, et al. 2016. "Molecular Storage of Mg Ions with Vanadium Oxide Nanoclusters." Advanced Functional Materials 26, no. 20:3446-3453. PNNL-SA-114521. doi:10.1002/adfm.201505501

China S., B. Wang, J. Weis, L.V. Rizzo, J. Brito, G. Cirino, and L. Kovarik, et al. 2016. "Rupturing of biological spores as a source of secondary particles in Amazonia." Environmental Science & Technology 50, no. 22:12179 - 12186. PNNL-SA-118675. doi:10.1021/acs.est.6b02896

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Wiedner E.S., and R.M. Bullock. 2016. "Electrochemical Detection of Transient Cobalt Hydride Intermediates of Electrocatalytic Hydrogen Production." Journal of the American Chemical Society 138, no. 26:8309-8318. PNNL-SA-105261. doi:10.1021/jacs.6b04779

Wiedner E.S., H.J. Brown, and M.L. Helm. 2016. "Kinetic Analysis of Competitive Electrocatalytic Pathways: New Insights into Hydrogen Production with Nickel Electrocatalysts." Journal of the American Chemical Society 138, no. 2:604-616. PNNL-SA-113975. doi:10.1021/jacs.5b10853

Wiedner E.S., M.B. Chambers, C.L. Pitman, R.M. Bullock, A.J. Miller, and A.M. Appel. 2016. "Thermodynamic Hydricity of Transition Metal Hydrides." Chemical Reviews 116, no. 15:8655-8692. PNNL-SA-116484. doi:10.1021/acs.chemrev.6b00168

Williams B.D., J.J. Neeway, M. Snyder, M.E. Bowden, J.E. Amonette, B.W. Arey, and E.M. Pierce, et al. 2016. "Mineral Assemblage Transformation of a Metakaolin-based Waste Form After Geopolymer Encapsulation." Journal of Nuclear Materials 473. PNNL-SA-98733. doi:10.1016/j.jnucmat.2015.12.023

Wolke C.T., J.A. Fournier, E. Miliordos, S.M. Kathmann, S.S. Xantheas, and M.A. Johnson. 2016. "Isotopomer-selective spectra of a single intact H2O molecule in the Cs+(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra." Journal of Chemical Physics 144, no. 7:074305. PNNL-SA-114570. doi:10.1063/1.4941285

Wongnate T., D. Sliwa, B. Ginovska-Pangovska, D.M. Smith, M.W. Wolf, N. Lehnert, and S. Raugei. 2016. "The Radical Mechanism of Biological Methane Synthesis by Methyl-Coenzyme M Reductase." Science 352, no. 6288:953-958. PNNL-SA-114957. doi:10.1126/science.aaf0616

Wu D., M.P. Prange, F. Gao, and S.N. Kerisit. 2016. "First-Principles Search for Efficient Activators for LaI3." Journal of Luminescence 176. PNNL-SA-113759. doi:10.1016/j.jlumin.2016.03.023

Wu X., Y. Zhang, K. Takle, O. Bilsel, Z. Li, H. Lee, and Z. Zhang, et al. 2016. "Dye-Sensitized Core/Active Shell Upconversion Nanoparticles for Optogenetics and Bioimaging Applications." ACS Nano 10, no. 1:1060-1066. PNNL-SA-115307. doi:10.1021/acsnano.5b06383

Xiang H., P. Shi, P. Bhattacharya, X. Chen, D. Mei, M.E. Bowden, and J. Zheng, et al. 2016. "Enhanced charging capability of lithium metal batteries based on lithium bis(trifluoromethanesulfonyl)imide-lithium bis(oxalato)borate dual-salt electrolytes." Journal of Power Sources 318. PNNL-SA-115806. doi:10.1016/j.jpowsour.2016.04.017

Xiang Y., and N.H. Kruse. 2016. "Tuning the catalytic CO hydrogenation to straight- and long-chaim aldehydes/alcohols and olefins/paraffins." Nature Communications 7. PNNL-SA-122449. doi:10.1038/ncomms13058

Xiao L., Y. Cao, W.A. Henderson, M.L. Sushko, Y. Shao, J. Xiao, and W. Wang, et al. 2016. "Hard carbon nanoparticles as high-capacity, high-stability anodic materials for Na-ion batteries." Nano Energy 19. PNNL-SA-115004. doi:10.1016/j.nanoen.2015.10.034

Xiao X., M.Y. Hu, M. Liu, and J.Z. Hu. 2016. "1H NMR Metabolomics Study of Spleen from C57BL/6 Mice Exposed to Gamma Radiation." Metabolomics 6, no. 1:Article No. 165. PNNL-SA-119978. doi:10.4172/2153-0769.1000165

Xie W., E. Polikarpov, J. Choi, M.E. Bowden, K. Sun, and J. Cui. 2016. "Effect of ball milling and heat treatment process on MnBi powders magnetic properties." Journal of Alloys and Compounds 680. PNNL-SA-119027. doi:10.1016/j.jallcom.2016.04.097

Xing R., V.M. Lebarbier, M.D. Flake, L. Kovarik, K.O. Albrecht, C.A. Deshmane, and R.A. Dagle. 2016. "Steam Reforming of Fast Pyrolysis-Derived Aqueous Phase Oxygenates over Co, Ni, and Rh Metals Supported on MgAl2O4." Catalysis Today 269. PNNL-SA-111967. doi:10.1016/j.cattod.2015.11.046

Xu P., T.C. Droubay, J.S. Jeong, K.A. Mkhoyan, P.V. Sushko, S.A. Chambers, and B. Jalan. 2016. "Quasi 2D Ultrahigh Carrier Density in a Complex Oxide Broken Gap Heterojunction." Advanced Materials Interfaces 3, no. 2:Article No. 1500432. PNNL-SA-107557. doi:10.1002/admi.201500432

Xu P., Y. Ayino, C.J. Cheng, V.S. Pribiag, R.B. Comes, P.V. Sushko, and S.A. Chambers, et al. 2016. "Predictive Control over Charge Density in the Two-Dimensional Electron Gas at the Polar-Nonpolar NdTiO3/SrTiO3 Interface." Physical Review Letters 117, no. 10:106806-6. PNNL-SA-123678. doi:10.1103/PhysRevLett.117.106803

Xu S., Z. Zhao, M.Y. Hu, X. Han, J.Z. Hu, and X. Bao. 2016. "Investigation Of Water Assisted Phase Transformation Process From AlPO4-5 to AlPO4-tridymite." Microporous and Mesoporous Materials 223. PNNL-SA-115503. doi:10.1016/j.micromeso.2015.10.039

Yan L., Y. Pu, M.E. Bowden, A.J. Ragauskas, and B. Yang. 2016. "Physiochemical Characterization of Lignocellulosic Biomass Dissolution by Flowthrough Pretreatment." ACS Sustainable Chemistry & Engineering 4, no. 1:219-227. PNNL-SA-117245. doi:10.1021/acssuschemeng.5b01021

Yang D., P. Xu, E. Guan, N.D. Browning, and B.C. Gates. 2016. "Rhodium Pair-Sites on Magnesium Oxide: Synthesis, Characterization, and Catalysis of Ethylene Hydrogenation." Journal of Catalysis 338. PNNL-SA-112563. doi:10.1016/j.jcat.2016.02.023

Yang D., P. Xu, N.D. Browning, and B.C. Gates. 2016. "Tracking Rh atoms in Zeolite HY: First Steps of Metal Cluster Formation and Influence of Metal Nuclearity on Catalysis of Ethylene Hydrogenation and Ethylene Dimerization." The Journal of Physical Chemistry Letters 7, no. 13:2537-2543. PNNL-SA-118513. doi:10.1021/acs.jpclett.6b01153

Yi C.W., and J. Szanyi. 2016. "Pd overlayer on Oxygen pre-covered Graphene/Ru(0001): Thermal Stability." Surface Science 648. PNNL-SA-111474. doi:10.1016/j.susc.2015.12.018

Yu X., Z. Zhang, C. Yang, F. Bebensee, S. Heibler, A. Nefedov, and M. Tang, et al. 2016. "Interaction of Formaldehyde with the Rutile TiO2(110) Surface: A Combined Experimental and Theoretical Study." Journal of Physical Chemistry C 120, no. 23:12626-12636. PNNL-SA-116863. doi:10.1021/acs.jpcc.6b03689

Yu Y., A.Y. Nikiforov, T.C. Kaspar, J.C. Woicik, K.F. Ludwig, S. Gopalan, and U.B. Pal, et al. 2016. "Chemical characterization of surface precipitates in La0.7Sr0.3Co0.2Fe0.8O3-d as cathode material for solid oxide fuel cells." Journal of Power Sources 333. PNNL-SA-117794. doi:10.1016/j.jpowsour.2016.09.166

Yu Y., K.F. Ludwig, J.C. Woicik, S. Gopalan, U.B. Pal, T.C. Kaspar, and S.N. Basu. 2016. "Effect of Sr Content and Strain on Sr Surface Segregation of La1-xSrxCo0.2Fe0.8O3-delta as Cathode Material for Solid Oxide Fuel Cells." ACS Applied Materials & Interfaces 8, no. 40:26704-26711. PNNL-SA-118616. doi:10.1021/acsami.6b07118

Zachara J.M., J.J. Moran, C.T. Resch, S.R. Lindemann, A.R. Felmy, M.E. Bowden, and A.B. Cory, et al. 2016. "Geo- and Biogeochemical Processes in a Heliothermal Hypersaline Lake." Geochimica et Cosmochimica Acta 181. PNNL-SA-108309. doi:10.1016/j.gca.2016.02.001

Zachara J.M., S.L. Brantley, J.D. Chorover, R.P. Ewing, S.N. Kerisit, C. Liu, and E. Perfect, et al. 2016. "Internal Domains of Natural Porous Media Revealed: Critical Locations for Transport, Storage, and Chemical Reaction." Environmental Science & Technology 50, no. 6:2811-2829. PNNL-SA-113657. doi:10.1021/acs.est.5b05015

Zall C.M., A.M. Appel, and J.C. Linehan. 2016. "Triphosphine-Ligated Copper Hydrides for CO2 Hydrogenation: Structure, Reactivity, and Thermodynamic Studies." Journal of the American Chemical Society 138, no. 31:9968-9977. PNNL-SA-117835. doi:10.1021/jacs.6b05349

Zang H., W. Jiang, W. Liu, A. Devaraj, D.J. Edwards, C.H. Henager, and R.J. Kurtz, et al. 2016. "Vacancy effects on the formation of He and Kr cavities in 3C-SiC irradiated and annealed at elevated temperatures." Nuclear Instruments and Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms 389-390. PNNL-SA-119364. doi:10.1016/j.nimb.2016.11.017

Zhang R., J. Szanyi, F. Gao, and J. McEwen. 2016. "The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH3 SCR catalysts: An energetic and ab initio X-ray absorption modeling study." Catalysis Science & Technology 6, no. 15:5812-5829. PNNL-SA-107615. doi:10.1039/C5CY02252E

Zhang R., J. Szanyi, F. Gao, and J. McEwen. 2016. "The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH3 SCR catalysts: an energetic and ab initio X-ray absorption modeling study." Catalysis Science & Technology 6, no. 15:5812-5829. PNNL-SA-123281. doi:10.1039/c5cy02252e

Zhang S., H. Li, A.M. Appel, M.B. Hall, and R.M. Bullock. 2016. "Facile P-C/C-H Bond-Cleavage Reactivity of Nickel Bis(diphosphine) Complexes." Chemistry - A European Journal 22, no. 28:9493-9497. PNNL-SA-115898. doi:10.1002/chem.201601469

Zhang W., D. Banerjee, J. Liu, H.T. Schaef, J.V. Crum, C.A. Fernandez, and R.K. Kukkadapu, et al. 2016. "Redox-Active Metal-Organic Composites for Highly Selective Oxygen Separation Applications." Advanced Materials 28, no. 18:3572-3577. PNNL-SA-112948. doi:10.1002/adma.201600259

Zhao Z., S. Xu, M.Y. Hu, X. Bao, and J.Z. Hu. 2016. "In situ High Temperature High Pressure MAS NMR Study on the Crystallization of AlPO4-5." Journal of Physical Chemistry C 120, no. 3:1701-1708. PNNL-SA-110249. doi:10.1021/acs.jpcc.5b11294

Zhou X., B.E. Smith, P.B. Roder, and P. Pauzauskie. 2016. "Laser Refrigeration of Ytterbium-Doped Sodium-Yttrium-Fluoride Nanowires." Advanced Materials 28, no. 39:8658-8662. PNNL-SA-122956. doi:10.1002/adma.201600406

Zhou Y., C.H. Yen, Y.H. Hu, C. Wang, X. Cheng, C.M. Wai, and J. Yang, et al. 2016. "Making Ultrafine and Highly-dispersive Multimetallic Nanoparticles in Three-dimensional Graphene With Supercritical Fluid as Excellent Electrocatalyst for Oxygen Reduction Reaction." Journal of Materials Chemistry A 4, no. 47:18628-18638. PNNL-SA-127667. doi:10.1039/c6ta08508c

Zhou Y., J. Yao, Y. Ding, J. Yu, X. Hua, J.E. Evans, and X. Yu, et al. 2016. "Improving the Molecular Ion Signal Intensity for In Situ Liquid SIMS Analysis." Journal of the American Society for Mass Spectrometry 27, no. 12:2006-2013. PNNL-SA-118036. doi:10.1007/s13361-016-1478-x

Zhu Y., C.J. Munro, M.J. Olszta, D.J. Edwards, A.B. Braunschweig, M.R. Knecht, and N.D. Browning. 2016. "Dose-rate controlled energy dispersive X-ray spectroscopic mapping of the metallic components in a biohybrid nanosystem." Semiconductor Science and Technology 31, no. 8:Article No. 084002. PNNL-SA-116408. doi:10.1088/0268-1242/31/8/084002

2015

Abgrall N., E. Aguayo, F.T. Avignone, A.S. Barabash, F. Bertrand, M. Boswell, and V. Brudanin, et al. 2015. "The MAJORANA low-noise low-background front-end electronics." Physics Procedia 61. PNNL-SA-111627. doi:10.1016/j.phpro.2014.12.066

Abgrall N., E. Aguayo, F.T. Avignone, A.S. Barabash, F. Bertrand, V. Brudanin, and M. Busch, et al. 2015. "The MAJORANA Parts Tracking Database." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 779. PNNL-SA-105092. doi:10.1016/j.nima.2015.01.001

Alexandrov V.Y., and K.M. Rosso. 2015. "Ab Initio Modeling of Fe(II) Adsorption and Interfacial Electron Transfer at Goethite (a-FeOOH) Surfaces." Physical Chemistry Chemical Physics 17, no. 22:14518-14531. PNNL-SA-110970. doi:10.1039/C5CP00921A

Alexandrov V.Y., M.L. Sushko, D.K. Schreiber, S.M. Bruemmer, and K.M. Rosso. 2015. "Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys." The Journal of Physical Chemistry Letters 6, no. 9:1618-1623. PNNL-SA-110894. doi:10.1021/acs.jpclett.5b00177

Apra E., K. Kowalski, J.R. Hammond, and M. Klemm. 2015. "NWChem: Quantum Chemistry Simulations at Scale." In High Performance Parallelism Pearls - Multicore and Many-core Programming Approaches. 287-306. Waltham, Massachusetts:Morgan Kaufmann. PNNL-SA-104436.

Atkin J.M., P.M. Sass, P.E. Teichen, J.D. Eaves, and M.B. Raschke. 2015. "Nanoscale Probing of Dynamics in Local Molecular Environments." The Journal of Physical Chemistry Letters 6, no. 22:4616-4621. PNNL-SA-115237. doi:10.1021/acs.jpclett.5b02093

Autschbach J., N. Govind, R. Atta Fynn, E.J. Bylaska, J.H. Weare, and W.A. de Jong. 2015. "Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems." In Computational Methods in Lanthanide and Actinide Chemistry, edited by M Dolg. 299-342. Hoboken, New Jersey:John Wiley & Sons, Inc. PNNL-SA-101465.

Bagus P.S., M. Sassi, and K.M. Rosso. 2015. "Intermediate Coupling For Core-Level Excited States: Consequences For X-Ray Absorption Spectroscopy." Journal of Electron Spectroscopy and Related Phenomena 200. PNNL-SA-108070. doi:10.1016/j.elspec.2015.04.021

Balboni E., J.M. Morrison, Z. Wang, M.H. Engelhard, and P.C. Burns. 2015. "Incorporation of Np(V) and U(VI) in Carbonate and Sulfate Minerals Crystallized from Aqueous Solution." Geochimica et Cosmochimica Acta 151. PNNL-SA-105318. doi:10.1016/j.gca.2014.10.027

Banerjee D., A. Cairns, J. Liu, R.K. Motkuri, S.K. Nune, C.A. Fernandez, and R. Krishna, et al. 2015. "Potential of Metal-Organic Frameworks for Separation of Xenon and Krypton." Accounts of Chemical Research 48, no. 2:211-219. PNNL-SA-104995. doi:10.1021/ar5003126

Banerjee D., J. Liu, and P.K. Thallapally. 2015. "Separation of C2 Hydrocarbons by Porous Materials: Metal Organic Frameworks as Platform." Comments on Inorganic Chemistry 35, no. 1:18-38. PNNL-SA-105950. doi:10.1080/02603594.2014.976704

Banik S., L. Ravichandran, J. Brabec, I. Hubac, K. Kowalski, and J. Pittner. 2015. "Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory." Journal of Chemical Physics 142, no. 15:Article No. 114106. PNNL-SA-107175. doi:10.1063/1.4914311

Bayram E., J.C. Linehan, J.L. Fulton, N. Szymczak, and R.G. Finke. 2015. "Determination of the Dominant Catalyst Derived from the Classic [RhCp*Cl2]2 Precatalyst System: Is it Single-Metal Rh1Cp*-Based, Subnanometer Rh4 Cluster-Based, or Rh(0)n Nanoparticle-Based Cyclohexene Hydrogenation Catalysis at Room Temperature and Mild Pressures?." ACS Catalysis 5, no. 6:3876-3886. PNNL-SA-111895. doi:10.1021/acscatal.5b00315

Beale A.M., F. Gao, I. Lezcano-Gonzalez, C.H. Peden, and J. Szanyi. 2015. "Recent advances in automotive catalysis for NOx emission control by small-pore microporous materials." Chemical Society Reviews 44, no. 20:7371-7405. PNNL-SA-108003. doi:10.1039/c5cs00108k

Bernacki B.E., C.S. Brauer, B.D. Cannon, T.L. Myers, M.S. Taubman, and C.G. Anderson. 2015. Annual Report for the QCL Calibration Project. PNNL-24170. Richland, WA: Pacific Northwest National Laboratory. Annual Report for the QCL Calibration Project

Bhaskaran-Nair K., K. Kowalski, M. Jarrell, J. Moreno, and W.A. Shelton. 2015. "Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes." Chemical Physics Letters 641. PNNL-SA-107107. doi:10.1016/j.cplett.2015.10.071

Bhaskaran-Nair K., M. Valiev, S. Deng, W.A. Shelton, K. Kowalski, and X.B. Wang. 2015. "Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations." Journal of Chemical Physics 143, no. 22:Article No. 224301. PNNL-SA-113513.

Bowers G.M., H.E. Argersinger, V. Reddy, T.A. Johnson, B.W. Arey, M.E. Bowden, and R.J. Kirkpatrick. 2015. "Integrated Molecular and Microscopic Scale Insight into Morphology and Ion Dynamics in Ca2+-Mediated Natural Organic Matter Floccs." Journal of Physical Chemistry C 119, no. 31:17773-17783. PNNL-SA-113417. doi:10.1021/acs.jpcc.5b05509

Brabec J., L. Lin, M. Shao, N. Govind, C. Yang, Y. Saad, and E. Ng. 2015. "Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT." Journal of Chemical Theory and Computation 11, no. 11:5197-5208. PNNL-SA-111736. doi:10.1021/acs.jctc.5b00887

Brauer C.S., T.J. Johnson, T.L. Myers, Y. Su, T.A. Blake, and B.M. Forland. 2015. "Effects of Sample Preparation on the Infrared Reflectance Spectra of Powders." In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XVI, April 20, 2015, Baltimore, Maryland. Proceedings of the SPIE, 9455, Article No. 945505. Bellingham, Washington:SPIE. PNNL-SA-109821. doi:10.1117/12.2179736

Breuer M., K.M. Rosso, and J. Blumberger. 2015. "Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation." Biophysical Journal 109, no. 12:2614-24. PNNL-SA-117922. doi:10.1016/j.bpj.2015.10.038

Breuer M., K.M. Rosso, J. Blumberger, and J.N. Butt. 2015. "Multi-heme Cytochromes in Shewanella oneidensis MR-1: Structures, functions and opportunities." Journal of the Royal Society Interface 12, no. 102:Article No. 20141117. PNNL-SA-103746. doi:10.1098/rsif.2014.1117

Brown H., S. Wiese, J.A. Roberts, R.M. Bullock, and M.L. Helm. 2015. "Electrocatalytic Hydrogen Production by [Ni(7PPh2NH)2]2+: Removing the Distinction Between Endo- and Exo- Protonation Sites." ACS Catalysis 5, no. 4:2116-2123. PNNL-SA-104339. doi:10.1021/cs502132y

Bryan S.A., T.J. Johnson, and C.R. Orton. 2015. Enhanced Uranium Ore Concentrate Analysis by Handheld Raman Sensor: FY15 Status Report. PNNL-24903. Richland, WA: Pacific Northwest National Laboratory. Enhanced Uranium Ore Concentrate Analysis by Handheld Raman Sensor: FY15 Status Report

Bullock R.M., and M.L. Helm. 2015. "Molecular Electrocatalysts for Oxidation of Hydrogen Using Earth-Abundant Metals: Shoving Protons Around With Proton Relays." Accounts of Chemical Research 48, no. 7:2017-2026. PNNL-SA-108095. doi:10.1021/acs.accounts.5b00069

Byrne J., N. Klueglein, C.I. Pearce, K.M. Rosso, E. Appel, and A. Kappler. 2015. "Redox cycling of Fe(II) and Fe(III) in magnetite by Fe-metabolizing bacteria." Science 347, no. 6229:1473-1476. PNNL-SA-108203. doi:10.1126/science.aaa4834

Cameron R.J., B.G. Fritz, C. Hurlbut, R.T. Kouzes, A. Ramey, and R. Smola. 2015. "Fogging in Polyvinyl Toluene Scintillators." IEEE Transactions on Nuclear Science 62, no. 1:368-371. PNNL-SA-105192. doi:10.1109/TNS.2015.2390076

Camps-Arbestain M., J.E. Amonette, B. Singh, T. Wang, and H. Schmidt. 2015. "A Biochar Classification System and Associated Test Methods." In Biochar for Environmental Management: Science, Technology and Implementation, edited by J Lehmann and S Joseph. 165-194. New York, New York:Routledge. PNNL-SA-100341.

Cao Y., K. Xu, W. Jiang, T.C. Droubay, P. Ramuhalli, D.J. Edwards, and B.R. Johnson, et al. 2015. "Hysteresis in single and polycrystalline iron thin films: major and minor loops, first order reversal curves, and Preisach modeling." Journal of Magnetism and Magnetic Materials 395. PNNL-SA-110829. doi:10.1016/j.jmmm.2015.06.072

Chamberlin S.E., I.H. Nayyar, T.C. Kaspar, P.V. Sushko, and S.A. Chambers. 2015. "Electronic structure and optical properties of a-(Fe1-xVx)2O3 solid-solution thin films." Applied Physics Letters 106, no. 4:Article No. 041905. PNNL-SA-106515. doi:10.1063/1.4906597

Chambers S.A., Y. Du, M. Gu, T.C. Droubay, S. Hepplestone, and P.V. Sushko. 2015. "Dominance of interface chemistry over the bulk properties in determining the electronic structure of epitaxial metal/perovskite oxide heterojunctions." Chemistry of Materials 27, no. 11:4093-4098. PNNL-SA-108999. doi:10.1021/acs.chemmater.5b01118

Chase Z., S. Kasakov, H. Shi, A. Vjunov, J.L. Fulton, D.M. Camaioni, and M. Balasubramanian, et al. 2015. "State of Supported Nickel Nanoparticles during Catalysis in Aqueous Media." Chemistry - A European Journal 21, no. 46:16541-16546. PNNL-SA-107104. doi:10.1002/chem.201502723

Chatman S.M., C.I. Pearce, and K.M. Rosso. 2015. "Charge Transport at Ti-Doped Hematite (001)/Aqueous Interfaces." Chemistry of Materials 27, no. 5:1665-1673. PNNL-SA-107093. doi:10.1021/cm504451j

Chatman S.M., P.P. Zarzycki, and K.M. Rosso. 2015. "Spontaneous Water Oxidation at Hematite (a-Fe2O3) Crystal Faces." ACS Applied Materials & Interfaces 7, no. 3:1550-1559. PNNL-SA-106032. doi:10.1021/am5067783

Chatterjee S., A.E. Norton, M.K. Edwards, J.M. Peterson, S.D. Taylor, S.A. Bryan, and A. Andersen, et al. 2015. "Highly Selective Colorimetric and Luminescence Response of a Square-Planar Platinum(II) Terpyridyl Complex to Aqueous TcO4?." Inorganic Chemistry 54, no. 20:9914-9923. PNNL-SA-110957. doi:10.1021/acs.inorgchem.5b01664

Chatterjee S., G.B. Hall, T.G. Levitskaia, E.D. Walter, and N.M. Washton. 2015. Oxidative Stability of Tc(I) Tricarbonyl Species Relevant to the Hanford Tank Waste. PNNL-25076; EMSP-RPT-033 Rev 0. Richland, WA: Pacific Northwest National Laboratory. Oxidative Stability of Tc(I) Tricarbonyl Species Relevant to the Hanford Tank Waste

Chen G., L.N. Zakharov, M.E. Bowden, A.J. Karkamkar, S.M. Whittemore, E.B. Garner, and T.C. Mikulas, et al. 2015. "Bis-BN Cyclohexane: A Remarkably Kinetically Stable Chemical Hydrogen Storage Material." Journal of the American Chemical Society 137, no. 1:134-137. PNNL-SA-107108. doi:10.1021/ja511766p

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Wang X., M.Y. Hu, J. Feng, M. Liu, and J.Z. Hu. 2014. "1H NMR Metabolomics Study of Metastatic Melanoma in C57BL/6J Mouse Spleen." Metabolomics 10, no. 6:1129-1144. PNNL-SA-101943. doi:10.1007/s11306-014-0652-z

Wang X., M.Y. Hu, M. Liu, and J.Z. Hu. 2014. "Metastatic Melanoma Induced Metabolic Changes in C57BL/6J Mouse Stomach Measured by 1H NMR Spectroscopy." Metabolomics 4, no. 2:135. PNNL-SA-105912. doi:10.4172/2153-0769.1000135

Wang X.B., and S.R. Kass. 2014. "Anion A- · HX Clusters with Reduced Electron Binding Energies: Proton vs Hydrogen Atom Relocation Upon Electron Detachment." Journal of the American Chemical Society 136, no. 49:17332-17336. PNNL-SA-106161. doi:10.1021/ja510914d

Wang Y., D.K. Schreiber, J.J. Neeway, S. Thevuthasan, J.E. Evans, J.V. Ryan, and Z. Zhu, et al. 2014. "NanoSIMS Imaging Alternation Layers of a Leached SON68 Glass Via A FIB-made Wedged Crater." Surface and Interface Analysis 46, no. S1:233-237. PNNL-SA-98584. doi:10.1002/sia.5585

Wang Z., J.M. Zachara, J. Shang, C. Jeon, J. Liu, and C. Liu. 2014. "Investigation of U(VI) Adsorption in Quartz-Chlorite Mineral Mixtures." Environmental Science & Technology 48, no. 14:7766-7773. PNNL-SA-100708. doi:10.1021/es500537g

Weiss C.J., J.D. Egbert, S. Chen, M.L. Helm, R.M. Bullock, and M.T. Mock. 2014. "Protonation Studies of a Tungsten Dinitrogen Complex Supported by a Diphosphine Ligand Containing a Pendant Amine." Organometallics 33, no. 9:21859-2200. PNNL-SA-99401. doi:10.1021/om401127v

Weiss C.J., P. Das, D. Higgins, M.L. Helm, and A.M. Appel. 2014. "Catalytic Oxidation of Alcohol via Nickel Phosphine Complexes with Pendant Amines." ACS Catalysis 4, no. 9:2951-2958. PNNL-SA-101717. doi:10.1021/cs500853f

Wiedner E.S., and A.M. Appel. 2014. "Thermochemical Insight into the Reduction of CO to CH3OH with [Re(CO)]+ and [Mn(CO)]+ Complexes." Journal of the American Chemical Society 136, no. 24:8661-8668. PNNL-SA-101312. doi:10.1021/ja502316e

Wiedner E.S., and M.L. Helm. 2014. "Comparison of [Ni(PPh2NPh2)2(CH3CN)]2+ and [Pd(PPh2NPh2)2]2+ as Electrocatalysts for H2 Production." Organometallics 33, no. 18:4617-4620. PNNL-SA-99201. doi:10.1021/om4010669

Woehl T.J., C. Park, J.E. Evans, I. Arslan, W.D. Ristenpart, and N.D. Browning. 2014. "Direct Observation of Aggregative Nanoparticle Growth: Kinetic Modeling of the Size Distribution and Growth Rate." Nano Letters 14, no. 1:373-378. PNNL-SA-100262. doi:10.1021/nl4043328

Xiao J., P. Meduri, H. Chen, Z. Wang, F. Gao, J.Z. Hu, and J. Feng, et al. 2014. "Energetics of Defects on Graphene through Fluorination." ChemSusChem 7, no. 5:1295-1300. PNNL-SA-92043. doi:10.1002/cssc.201301066

Xin H., S. Alayoglu, R. Tao, A. Genc, C.M. Wang, L. Kovarik, and E.A. Stach, et al. 2014. "Revealing the Atomic Restructuring of Pt-Co Nanoparticles." Nano Letters 14, no. 6:3203-3207. PNNL-SA-102970. doi:10.1021/nl500553a

Xu M., L. Kovarik, B.W. Arey, A.R. Felmy, K.M. Rosso, and S.N. Kerisit. 2014. "Kinetics and Mechanisms of Cadmium Carbonate Heteroepitaxial Growth at the Calcite (101¯4) Surface." Geochimica et Cosmochimica Acta 134. PNNL-SA-96079. doi:10.1016/j.gca.2013.11.036

Yadav M., J.C. Linehan, A.J. Karkamkar, E.F. Van Der Eide, and D.J. Heldebrant. 2014. "Homogeneous Hydrogenation of CO2 to Methyl Formate Utilizing Switchable Ionic Liquids." Inorganic Chemistry 53, no. 18:9849-9854. PNNL-SA-99647. doi:10.1021/ic501378w

Yang H., P.G. Kotula, Y. Sato, M. Chi, Y. Ikuhara, and N.D. Browning. 2014. "Segregation of Mn2+ Dopants as Interstitials in SrTiO3 Grain Boundaries." Materials Research Letters 2, no. 1:16-22. PNNL-SA-99016. doi:10.1080/21663831.2013.856815

Yang L., Z. Zhu, X. Yu, G. Rodek, L.V. Saraf, S. Thevuthasan, and J.P. Cowin. 2014. "In situ SEM and ToF-SIMS analysis of IgG conjugated gold nanoparticles at aqueous surfaces." Surface and Interface Analysis 46, no. 4:224-228. PNNL-SA-90291. doi:10.1002/sia.5252

Yoon Y., R.J. Rousseau, R.S. Weber, D. Mei, and J.A. Lercher. 2014. "First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase." Journal of the American Chemical Society 136, no. 29:10287-10298. PNNL-SA-96595. doi:10.1021/ja501592y

Zhang H., P.V. Sushko, R.J. Colby, Y. Du, M.E. Bowden, and S.A. Chambers. 2014. "Reversible nano-structuring of SrCrO3-d through oxidization and reduction at low temperatures." Nature Communications 5. PNNL-SA-101384. doi:10.1038/ncomms5669

Zhang J., P. Yang, Z. Sun, and X.B. Wang. 2014. "Covalently Bound Tetracoordinated Organoborons are Superhalogens: A Combined Negative Ion Photoelectron Spectroscopy and Theoretical Study." Journal of Physical Chemistry A 118, no. 37:8074-8080. PNNL-SA-98790. doi:10.1021/jp410009a

Zhang R., J. McEwen, M. Kollar, F. Gao, Y. Wang, J. Szanyi, and C.H. Peden. 2014. "NO Chemisorption on Cu/SSZ-13: a Comparative Study from Infrared Spectroscopy and DFT Calculations." ACS Catalysis 4, no. 11:4093-4105. PNNL-SA-102388. doi:10.1021/cs500563s

Zhang W., D. Du, K.D. Gunaratne, R.J. Colby, Y. Lin, and J. Laskin. 2014. "Polyoxometalate-Graphene Nanocomposite Modified Electrode for Electrocatalytic Detection of Ascorbic Acid." Electroanalysis 26, no. 1:178-183. PNNL-SA-96816. doi:10.1002/elan.201300343

Zhang Y., J. Biggs, N. Govind, and S. Mukamel. 2014. "Monitoring Long-Range Electron Transfer Pathways in Proteins by Stimulated Attosecond Broadband X-ray Raman Spectroscopy." The Journal of Physical Chemistry Letters 5, no. 21:3656-3661. PNNL-SA-102075. doi:10.1021/jz501966h

Zhong L., J.E. Amonette, A.V. Mitroshkov, and K.B. Olsen. 2014. "Transport of Perfluorocarbon Tracers and Carbon Dioxide in Sediment Columns - Evaluating the Application of PFC Tracers for CO2 Leakage Detection." Applied Geochemistry 45. PNWD-SA-10210. doi:10.1016/j.apgeochem.2014.02.016

2013

Acharya D.P., Y. Yoon, Z. Li, Z. Zhang, X. Lin, R. Mu, and L. Chen, et al. 2013. "Site-Specific Imaging of Elemental Steps in Dehydration of Diols on TiO2(110)." ACS Nano 7, no. 11:10414-10423. PNNL-SA-98207. doi:10.1021/nn404934q

Aguayo E., F.T. Avignone, H.O. Back, A.S. Barabash, J. Beene, M. Bergevin, and M. Bergevin, et al. 2013. "The Majorana Double Beta Decay Experiment: Present Status." In Particle Physics at the Tercentenary of Mikhail Lomonosov, Proceedings of the Fifteenth Lomonosov Conference on Elementary Particle Physics, August 18-24, 2011, Moscow, Russia, edited by AI Studenikin, 164-168. Hackensack, New Jersey:World Scientific. PNNL-SA-105131. doi:10.1142/9789814436830_0035

Aguayo Navarrete E., A.S. Ankney, T.J. Berguson, R.T. Kouzes, J.L. Orrell, M.D. Troy, and C.G. Wiseman. 2013. Monte Carlo Simulation Tool Installation and Operation Guide. PNNL-22705. Richland, WA: Pacific Northwest National Laboratory. Monte Carlo Simulation Tool Installation and Operation Guide

Aguayo Navarrete E., M. Amman, F.T. Avignone, A. Barabash, P.J. Barton, J. Beene, and F. Bertrand, et al. 2013. "Characteristics of Signals Originating Near the Lithium-Diffused N+ Contact of High Purity Germanium P-Type Point Contact Detectors." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 701. PNNL-SA-94073. doi:10.1016/j.nima.2012.11.004

Aguayo Navarrete E., R.T. Kouzes, and E.R. Siciliano. 2013. Ship Effect Neutron Measurements And Impacts On Low-Background Experiments. PNNL-22953. Richland, WA: Pacific Northwest National Laboratory. Ship Effect Neutron Measurements And Impacts On Low-Background Experiments

Akagi S., R.J. Yokelson, I.R. Burling, S. Meinardi, I. Simpson, D.R. Blake, and G. McMeeking, et al. 2013. "Measurements of reactive trace gases and variable O3 formation rates in some South Carolina biomass burning plumes." Atmospheric Chemistry and Physics 13, no. 3:1141-1165. PNNL-SA-89204. doi:10.5194/acp-13-1141-2013

Al Hasan N.M., G.E. Johnson, and J. Laskin. 2013. "Gas-Phase Synthesis of Singly and Multiply Charged Polyoxovanadate Anions Employing Electrospray Ionization and Collision Induced Dissociation." Journal of the American Society for Mass Spectrometry 24, no. 9:1385-95. PNNL-SA-91442. doi:10.1007/s13361-013-0683-0

Albrecht K.O., V.A. Glezakou, R.J. Rousseau, M.H. Engelhard, T. Varga, R.J. Colby, and J.E. Jaffe, et al. 2013. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational Report. PNNL-22697. Richland, WA: Pacific Northwest National Laboratory. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational Report

Alexandrov V.Y., A. Neumann, M. Scherer, and K.M. Rosso. 2013. "Electron Exchange and Conduction in Nontronite from First-Principles." Journal of Physical Chemistry C 117, no. 5:2032-2040. PNNL-SA-92020. doi:10.1021/jp3110776

Alexandrov V.Y., and K.M. Rosso. 2013. "Insights into the Mechanism of Fe(II) Adsorption and Oxidation at Fe-Clay Mineral Surfaces from First-Principles Calculations." Journal of Physical Chemistry C 117, no. 44:22880-22886. PNNL-SA-97193. doi:10.1021/jp4073125

Amonette J.E. 2013. Letter Report for Characterization of Biochar. PNNL-22391. Richland, WA: Pacific Northwest National Laboratory. Letter Report for Characterization of Biochar

Amonette J.E., J.L. Barr, R.L. Erikson, L.M. Dobeck, J.L. Barr, and J.A. Shaw. 2013. "Measurement of advective soil gas flux: Results of field and laboratory experiments with CO2." Environmental Earth Sciences 70, no. 4:1717-1726. PNNL-SA-83870. doi:10.1007/s12665-013-2259-5

Appel A.M., J.E. Bercaw, A.B. Bocarsly, H. Dobbek, D.L. DuBois, M. Dupuis, and J.G. Ferry, et al. 2013. "Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2." Chemical Reviews 113, no. 8:6621-6658. PNNL-SA-92184. doi:10.1021/cr300463y

Arey B.W., L. Kovarik, O. Qafoku, Z. Wang, N.J. Hess, and A.R. Felmy. 2013. "Identification of Fragile Microscopic Structures during Mineral Transformations in Wet Supercritical CO2." Microscopy and Microanalysis 19, no. 2:268-275. PNNL-SA-83815. doi:10.1017/S1431927612014171

Atta Fynn R., E.J. Bylaska, and W.A. De Jong. 2013. "Importance of counteranions on the hydration structure of the curium ion." The Journal of Physical Chemistry Letters 4, no. 13:2166-2170. PNNL-SA-95323. doi:10.1021/jz400887a

Aydin C., A. Kulkarni, M. Chi, N.D. Browning, and B.C. Gates. 2013. "Three-Dimensional Structural Analysis of MgO-Supported Osmium Clusters by Electron Microscopy with Single-Atom Sensitivity." Angewandte Chemie International Edition 52, no. 20:5262-5265. PNNL-SA-96863. doi:10.1002/anie.201300238

Baer D.R., M.H. Engelhard, G.E. Johnson, J. Laskin, J. Lai, K.T. Mueller, and P. Munusamy, et al. 2013. "Surface Characterization of Nanomaterials and Nanoparticles: important needs and challenging opportunities." Journal of Vacuum Science & Technology A: International Journal Devoted to Vacuum, Surfaces, and Films 31, no. 5:Article No. 050820. PNNL-SA-95071. doi:10.1116/1.4818423

Baer D.R., S.E. Baker, N.M. Washton, and B.E. Linggi. 2013. Status Report on the Development of Research Campaigns. PNNL-22924. Richland, WA: Pacific Northwest National Laboratory. Status Report on the Development of Research Campaigns

Baer M.D., and C.J. Mundy. 2013. "An ab initio approach to understanding the specific ion effect." Faraday Discussions 160, no. 0:89-101. PNNL-SA-88317. doi:10.1039/C2FD20113E

Bagus P.S., and E.S. Ilton. 2013. "THEORY FOR THE XPS OF ACTINIDES." Topics in Catalysis 56, no. 12:1121-1128. PNNL-SA-96578. doi:10.1007/s11244-013-0078-2

Bagus P.S., C.J. Nelin, and E.S. Ilton. 2013. "Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides." Journal of Chemical Physics 139, no. 24:244704. PNNL-SA-98469. doi:10.1063/1.4846135

Bagus P.S., E.S. Ilton, and C.J. Nelin. 2013. "The Interpretation of XPS Spectra: Insights Into Materials Properties." Surface Science Reports 68, no. 2:273-304. PNNL-SA-94514. doi:10.1016/j.surfrep.2013.03.001

Bandara D.C., A.M. Tartakovsky, M. Oostrom, B.J. Palmer, J.W. Grate, and C. Zhang. 2013. "Smoothed Particle Hydrodynamics pore-scale simulations of unstable immiscible flow in porous media." Advances in Water Resources 62, no. Part C:356-369. PNNL-SA-97277. doi:10.1016/j.advwatres.2013.09.014

Bang J., Z. Wang, F. Gao, S. Meng, and S. Zhang. 2013. "Suppression of nonradiative recombination in ionic insulators by defects: Role of fast electron trapping in Tl-doped CsI." Physical Review B 87, no. 20:205206. PNNL-SA-96076. doi:10.1103/PhysRevB.87.205206

Bao X., D. Hrovat, W. Borden, and X.B. Wang. 2013. "Negative Ion Photoelectron Spectroscopy Confirms the Prediction that (CO)5 and (CO)6 Each Has a Singlet Ground State." Journal of the American Chemical Society 135, no. 11:4291-4298. PNNL-SA-91096. doi:10.1021/ja4005128

Berardo E., H. Hu, K. Kowalski, and M.A. Zwijnenburg. 2013. "Coupled cluster calculations on TiO2 nanoclusters." Journal of Chemical Physics 139, no. 6:Article No. 064313. PNNL-SA-96066. doi:10.1063/1.4817536

Bernacki B.E., R.L. Redding, Y. Su, C.S. Brauer, and T.J. Johnson. 2013. "Intensity offset and correction of solid spectral library samples measured behind glass." In Algorithms and Technologies for Multispectral, Hyperspectral, and Ultraspectral Imagery XIX,m April 29, 2013, Baltimore, Maryland. Proceedings of the SPIE, edited by SS Shen and PE Lewis, 87431, Article No. 87431L. Bellingham, Washington:SPIE. PNNL-SA-95036. doi:10.1117/12.2014523

Bhaskaran-Nair K., and K. Kowalski. 2013. "Bridging single and multireference coupled cluster theories with universal state selective formalism." Journal of Chemical Physics 138, no. 20:Article No. 204114. PNNL-SA-93955. doi:10.1063/1.4806768

Bhaskaran-Nair K., W. Ma, S. Krishnamoorthy, O. Villa, H.J. van Dam, E. Apra, and K. Kowalski. 2013. "Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems." Journal of Chemical Theory and Computation 9, no. 4:1949-1957. PNNL-SA-92866.

Biggs J.D., Y. Zhang, D. Healion, N. Govind, and S. Mukamel. 2013. "Dissecting X-Ray Raman Resonances Using Four-Wave Mixing." In Proceedings of the XVIIIth International Conference on Ultrafast Phenomena, July 8-13, 2012, Lausanne, Switzerland, 41, 05040-1 to 05040-3. Les Ulis:EDP Sciences. PNNL-SA-89220. doi:10.1051/epjconf/20134105040

Bogatko S.A., E.L. Cauet, E.J. Bylaska, G.K. Schenter, J.L. Fulton, and J.H. Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry - A European Journal 19, no. 9:3047-3060. PNNL-SA-88496. doi:10.1002/chem.201202821

Browning N.D. 2013. "Electron Microscopy: Phase Transition Singled Out." Nature Chemistry 5, no. 5:363-364. PNNL-SA-94343. doi:10.1038/nchem.1632

Browning N.D., C. Aydin, J. Lu, A. Kulkarni, N.L. Okamoto, V. Ortalan, and B.W. Reed, et al. 2013. "Quantitative Z-Contrast Imaging of Supported Metal Complexes and Clusters - A Gateway to Understanding Catalysis on the Atomic Scale." ChemCatChem 5, no. 9:2673-2683. PNNL-SA-98857. doi:10.1002/cctc.201200872

Buchko G.W., G. Lin, B.J. Tarasevich, and W.J. Shaw. 2013. "A solution NMR investigation into the impaired self-assembly properties of two murine amelogenins containing the point mutations T21?I or P41?T." Archives of Biochemistry and Biophysics 537, no. 2:217-224. PNNL-SA-94926. doi:10.1016/j.abb.2013.07.015

Bullock R.M. 2013. "Abundant Metals Give Precious Hydrogenation Performance." Science 342, no. 6162:1054-1055. PNNL-SA-99146. doi:10.1126/science.1247240

Bylaska E.J., J.Q. Weare, and J.H. Weare. 2013. "Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations." Journal of Chemical Physics 139, no. 7:Article No. 074114. PNNL-SA-97206. doi:10.1063/1.4818328

Cantelli R., A. Paolone, O. Palumbo, O. Palumbo, F. Leardini, T. Autrey, and A.J. Karkamkar, et al. 2013. "Rotational dynamics in ammonia borane: Evidence of strong isotope effects." Journal of Alloys and Compounds 580, no. Supplement 1:S63-S66. PNNL-SA-100513. doi:10.1016/j.jallcom.2013.03.148

Chamberlin S.E., Y. Wang, K.A. Lopata, T.C. Kaspar, A. Cohn, D.R. Gamelin, and N. Govind, et al. 2013. "Optical Absorption and Spectral Photoconductivity in a-(Fe1-xCrx)2O3 Solid-Solution Thin Films." Journal of Physics: Condensed Matter 25, no. 39:392002. PNNL-SA-95698. doi:10.1088/0953-8984/25/39/392002

Chambers S.A., M. Gu, P.V. Sushko, H. Yang, C.M. Wang, and N.D. Browning. 2013. "Ultra-low contact resistance at an epitaxial metal/oxide heterojunction through interstitial site doping." Advanced Materials 25, no. 29:4001-4005. PNNL-SA-92870. doi:10.1002/adma.201301030

Chase Z., J.L. Fulton, D.M. Camaioni, D. Mei, M. Balasubramanian, V.T. Pham, and C. Zhao, et al. 2013. "State of Supported Pd during Catalysis in Water." Journal of Physical Chemistry C 117, no. 34:17603-17612. PNNL-SA-93158. doi:10.1021/jp404772p

Chatman S.M., P.P. Zarzycki, and K.M. Rosso. 2013. "Surface Potentials of (001), (012), (113) Hematite (a-Fe2O3) Crystal Faces in Aqueous Solution." Physical Chemistry Chemical Physics. PCCP 15, no. 33:13911-139-21. PNNL-SA-95956. doi:10.1039/c3cp52592a

Chatman S.M., P.P. Zarzycki, T. Preocanin, and K.M. Rosso. 2013. "Effect of Surface Site Interactions on Potentiometric Titration of Hematite (a-Fe2O3) Crystal Faces." Journal of Colloid and Interface Science 391. PNNL-SA-89089. doi:10.1016/j.jcis.2012.09.081

Chatterjee S., A.S. Del Negro, F.N. Smith, Z. Wang, S.E. Hightower, B.P. Sullivan, and W.R. Heineman, et al. 2013. "Photophysics and Luminescence Spectroelectrochemistry of [Tc(dmpe)3]+/2+ (dmpe = 1,2-bis(dimethylphosphino)ethane)." Journal of Physical Chemistry A 117, no. 48:12749-12758. PNNL-SA-96822. doi:10.1021/jp406365c

Chen J., H. Yin, D. Wang, and M. Valiev. 2013. "Water Assisted Reaction Mechanism of OH- with CCl4 in Aqueous Solution - Hybrid Quantum Mechanical and Molecular Mechanics Investigation." Chemical Physics Letters 559. PNNL-SA-94799.

Chin Y., C. Buda, M. Neurock, and E. Iglesia. 2013. "Consequences of Metal-Oxide Interconversion for C-H Bond Activation during CH4 Reactions on Pd Catalysts." Journal of the American Chemical Society 135, no. 41:15425-15442. doi:10.1021/ja405004m

Chun J., D.A. Pierce, R. Pokorny, and P.R. Hrma. 2013. "Cold-cap reactions in vitrification of nuclear waste glass: experiments and modeling." Thermochimica Acta 559. PNNL-SA-91044. doi:10.1016/j.tca.2013.02.016

Chung C., J. Chun, W. Um, S.K. Sundaram, and J.H. Westsik. 2013. "Setting and Stiffening of Cementitious Components in Cast Stone Waste Form for Disposal of Secondary Wastes from the Hanford waste treatment and immobilization plant." Cement and Concrete Research 46. PNNL-SA-82906. doi:10.1016/j.cemconres.2013.01.003

Clikeman T.T., S. Deng, S. Avdoshenko, X.B. Wang, A.A. Popov, S.H. Strauss, and O.V. Boltalina. 2013. "Fullerene "Superhalogen" Radicals: The Substituent Effect on Electronic Properties of 1,7,11,24,27-C60X5." Chemistry - A European Journal 19, no. 45:15404-15409. PNNL-SA-98359. doi:10.1002/chem.201301234

Colby R.J., L. Qiao, H. Zhang, V. Shutthanandan, J. Ciston, B.C. Kabius, and S.A. Chambers. 2013. "Cation Intermixing And Electronic Deviations At The Insulating LaCrO3/SrTiO3(001) Interface." Physical Review B 88, no. 15:155325-1 to 155325-9. PNNL-SA-95605. doi:10.1103/PhysRevB.88.155325

Craig N.C., Y. Chen, Y. Lu, C.F. Neese, D.J. Nemchick, and T.A. Blake. 2013. "Analysis of the rotational structure in the high-resolution infrared spectra of cis,cis- and trans,trans-1,4-difluorobutadiene-1-d1 and trans,trans-1,4-difluorobutadiene-1,4-d2." Journal of Molecular Spectroscopy 288. PNNL-SA-93686. doi:10.1016/j.jms.2013.03.006

Daily M.D., J. Chun, A. Heredia-Langner, G. Wei, and N.A. Baker. 2013. "Origin of parameter degeneracy and molecular shape relationships in geometric-flow calculations of solvation free energies." Journal of Chemical Physics 139, no. 20:Article No. 204108. PNWD-SA-10185. doi:10.1063/1.4832900

Dang L.X., X. Sun, B. Ginovska-Pangovska, H.V. Annapureddy, and T.B. Truong. 2013. "Understanding ion-ion interactions in bulk and aqueous interfaces using molecular simulations." Faraday Discussions 160, no. 0:151-160. PNNL-SA-87569. doi:10.1039/c2fd20093g

Darkins R., M.L. Sushko, J. Liu, and D.M. Duffy. 2013. "Adhesion of sodium dodecyl sulfate surfactant monolayers with TiO2 (rutile and anatase) surfaces." Langmuir 29, no. 37:11609-11614. PNNL-SA-95646. doi:10.1021/la401469f

Das A.K., M.H. Engelhard, F. Liu, R.M. Bullock, and J.A. Roberts. 2013. "The Electrode as Organolithium Reagent: Catalyst-Free Covalent Attachment of Electrochemically Active Species to an Azide-Terminated Glassy Carbon Electrode Surface." Inorganic Chemistry 52, no. 23:13674-13684. PNNL-SA-97311. doi:10.1021/ic402247n

Devanathan R., N.B. Idupulapati, M.D. Baer, C.J. Mundy, and M. Dupuis. 2013. "Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane." Journal of Physical Chemistry B 117, no. 51:16522-16529. PNNL-SA-98829. doi:10.1021/jp410229u

Devaraj A., R.J. Colby, W.P. Hess, D.E. Perea, and S. Thevuthasan. 2013. "Role of Photoexcitation and Field Ionization in the Measurement of Accurate Oxide Stoichiometry by Laser-Assisted Atom Probe Tomography." The Journal of Physical Chemistry Letters 4, no. 6:993-998. PNNL-SA-92674. doi:10.1021/jz400015h

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