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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.

2021

Andana T., K.G. Rappe, F. Gao, J. Szanyi, X. Pereira Hernandez, and Y. Wang. 2021. "Recent advances in hybrid metal oxide-zeolite catalysts for low-temperature selective catalytic reduction of NOx by ammonia." Applied Catalysis B: Environmental 291. PNNL-SA-160484. doi:10.1016/j.apcatb.2021.120054

Anovitz L.M., M. Cheshire, R. Hermann, X. Gu, J. Sheets, S.L. Brantley, and D.R. Cole, et al. 2021. "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

Avalos N.M., T. Varga, S.T. Mergelsberg, J.A. Silverstein, and S.A. Saslow. 2021. "Behavior of iodate substituted ettringite during aqueous leaching." Applied Geochemistry 125. PNNL-SA-152089. doi:10.1016/j.apgeochem.2020.104863

Bagus P.S., C.J. Nelin, C.R. Brundle, B.V. Crist, N. Lahiri, and K.M. Rosso. 2021. "Combined Multiplet Theory and Experiment for the Fe 2p and 3p XPS of FeO and Fe2O3." The Journal of Chemical Physics 154, no. 9:094709. PNNL-SA-160461. doi:10.1063/5.0039765

Bauman N.P., H. Liu, E.J. Bylaska, S. Krishnamoorthy, G. Low, C.E. Granade, and N.O. Wiebe, et al. 2021. "Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states." Journal of Chemical Theory and Computation 17, no. 1:201-210. PNNL-SA-154437. doi:10.1021/acs.jctc.0c00909

Beck C.L., B.J. Riley, S. Chong, A.J. Karkamkar, D.R. Seiner, and S.B. Clark. 2021. "Molecular Iodine Interactions with Metal Substrates: Towards the Understanding of Iodine Interactions in the Environment Following a Nuclear Accident." Journal of Nuclear Materials 546. PNNL-SA-153020. doi:10.1016/j.jnucmat.2020.152771

Bell R.T., N.A. Strange, N. Leick, V. Stavila, M.E. Bowden, S. Autrey, and T. Gennett. 2021. "Mg(BH4)2-Based Hybrid Metal-Organic Borohydride System Exhibiting Enhanced Chemical Stability in Melt." ACS Applied Energy Materials 4, no. 2:1704-1713. PNNL-SA-158842. doi:10.1021/acsaem.0c02861

Biasin E., Z.W. Fox, A. Andersen, K. Ledbetter, K.S. Kjaer, R. Alonso-Mori, and J. Carlstad, et al. 2021. "Direct observation of coherent femtosecond solvent reorganization coupled to intramolecular electron transfer." Nature Chemistry 13. PNNL-SA-153682. doi:10.1038/s41557-020-00629-3

Blanchet M., J. Heath, T.C. Kaspar, B.E. Matthews, S.R. Spurgeon, M.E. Bowden, and S.M. Heald, et al. 2021. "Electronic and Structural Properties of Single-crystal Jahn-Teller Active Co1+xMn2-xO4 Thin Films." Journal of Physics: Condensed Matter 33, no. 12:124002. PNNL-SA-156954. doi:10.1088/1361-648X/abd573

Boglaienko D., O. Qafoku, R.K. Kukkadapu, L. Kovarik, Y. Katsenovich, D.E. Cherkasov, and H.P. Emerson, et al. 2021. "Elemental Iron: Reduction of Pertechnetate in the Presence of Silica and Periodicity of Precipitated Nano-Structures." Environmental Science Nano 8, no. 1:97-109. PNNL-SA-155097. doi:10.1039/D0EN00897D

Cao X., L. Zou, B.E. Matthews, L. Zhang, X. He, X. Ren, and M.H. Engelhard, et al. 2021. "Optimization of fluorinated orthoformate based electrolytes for practical high-voltage lithium metal batteries." Energy Storage Materials 34. PNNL-SA-153014. doi:10.1016/j.ensm.2020.08.035

Chen F., M. Shetty, M. Wang, H. Shi, Y. Liu, D.M. Camaioni, and O.Y. Gutierrez-Tinoco, et al. 2021. "Differences in Mechanism and Rate of Zeolite-Catalyzed Cyclohexanol Dehydration in Apolar and Aqueous Phase." ACS Catalysis 11, no. 5:2879-2888. PNNL-SA-159842. doi:10.1021/acscatal.0c05674

Cheng W., J. Lindholm, M. Holmboe, N.T. Luong, A. Shchukarev, E.S. Ilton, and K. Hanna, et al. 2021. "Nanoscale hydration in layered manganese oxides." Langmuir 37, no. 2:666-674. PNNL-SA-155738. doi:10.1021/acs.langmuir.0c02592

Cheng Z., N. Sharma, K. Tseng, L. Kovarik, and S. China. 2021. "Direct Observation and Assessment of Phase States of Ambient and Lab-generated Submicron Particles upon Humidification." RSC Advances 11, no. 25:15264-15272. PNNL-SA-158604. doi:10.1039/d1ra02530a

Cosimbescu L., K.B. Campbell, T.J. Baker, M.S. Swita, and D.J. Gaspar. 2021. "The Quest for Efficient Oxygenated Fuels: Examining Interactions Between Lubricant Components and Oxygenates." Fuel 288. PNNL-SA-155100. doi:10.1016/j.fuel.2020.119728

Das H., P. Upadhyay, T. Wang, B. Gwalani, and X. Ma. 2021. "Interfacial reaction during friction stir assisted scribe welding of immiscible Fe and Mg alloy system." Scientific Reports 11, no. 1:1588. PNNL-SA-155716. doi:10.1038/s41598-021-81266-9

Elmi C., J.E. Post, P.J. Heaney, and E.S. Ilton. 2021. "Effects of pH and Ca exchange on the structure and redox state of synthetic Na-birnessite." The American Mineralogist 106, no. 1:15-27. PNNL-SA-156275. doi:10.2138/am-2020-7112

Emerson H.P., C.I. Pearce, C.H. Delegard, K.J. Cantrell, M. Snyder, M. Thomas, and B.N. Gartman, et al. 2021. "Influences on Subsurface Plutonium and Americium Migration." ACS Earth and Space Chemistry 5, no. 2:279-294. PNNL-SA-147891. doi:10.1021/acsearthspacechem.0c00277

Erck R., M. Song, D. Li, and L. Cosimbescu. 2021. "Investigations of Polymethacrylate Tribochemical Films using X-Ray Spectroscopy and Optical Profilometry." Tribology Letters 69, no. 1:Article No. 26. PNNL-SA-155220. doi:10.1007/s11249-020-01388-5

Fantuzzi F., M.A. Nascimento, B. Ginovska, R.M. Bullock, and S. Raugei. 2021. "Splitting of Multiple Hydrogen Molecules by Bioinspired Diniobium Metal Complexes: A DFT Study." Dalton Transactions 50, no. 3:840-849. PNNL-SA-146919. doi:10.1039/D0DT03411H

Fernandez C.A., M. Correa, M. Nguyen, K.A. Rod, G.L. Dai, L. Cosimbescu, and R.J. Rousseau, et al. 2021. "Progress and Challenges in Self-Healing Cementitious Materials." Journal of Materials Science 56, no. 1:201-230. PNNL-SA-138553. doi:10.1007/s10853-020-05164-7

Gao F., T.J. Toops, and T.J. Toops. 2021. "Selective Catalytic Reduction: From Basic Science to deNOx Applications [Editorial]." Catalysts 11, no. 2:article no. 250, pp 1-3. PNNL-SA-159714. doi:10.3390/catal11020250

Gillispie E.C., S.T. Mergelsberg, T. Varga, S.M. Webb, N.M. Avalos, M. Snyder, and A. Bourchy, et al. 2021. "Competitive TcO4-, IO3-, and CrO42- Incorporation into Ettringite." Environmental Science & Technology 55, no. 2:1057-1066. PNNL-SA-151816. doi:10.1021/acs.est.0c06707

Graham T.R., M. Dembowski, H. Wang, S.T. Mergelsberg, E.T. Nienhuis-Marcial, J.G. Reynolds, and C.H. Delegard, et al. 2021. "Hydroxide promotes ion pairing in the NaNO2-NaOH-H2O system." Physical Chemistry Chemical Physics 23, no. 1:112-122. PNNL-SA-156222. doi:10.1039/D0CP04799F

Grate J.W., I.J. Arnquist, E.W. Hoppe, M. Bliss, K. Harouaka, M. di Vacri, and S. Alcantar. 2021. "Mass spectrometric analyses of high performance polymers to assess their radiopurity as ultra low background materials for rare event physics detectors." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 985. PNNL-SA-148192. doi:10.1016/j.nima.2020.164685

Gwalani B., T. Torgerson, S. Dasari, A. Jagetia, M. Nartu, S. Gangireddy, and M. Pole, et al. 2021. "Influence of fine-scale B2 precipitation on dynamic compression and wear properties in hypo-eutectic Al0.5CoCrFeNi high-entropy alloy." Journal of Alloys and Compounds 853. PNNL-SA-154016. doi:10.1016/j.jallcom.2020.157126

Han K., N.T. Hahn, K.R. Zavadil, N.R. Jaegers, Y. Chen, J.Z. Hu, and V. Murugesan, et al. 2021. "Factors Influencing Preferential Anion Interactions during Solvation of Multivalent Cations in Ethereal Solvents." Journal of Physical Chemistry C 125, no. 11:6005-6012. PNNL-SA-156316. doi:10.1021/acs.jpcc.0c09830

Hewitt M., H. Hernandez, and G.E. Johnson. 2021. "ESI-MS Identification of the Cationic Phosphine-Ligated Gold Clusters Au1-Au22: Insight into the Gold-Ligand Ratio and Abundance of Larger Clusters." Journal of the American Society for Mass Spectrometry 32, no. 1:237-246. PNNL-SA-152914. doi:10.1021/jasms.0c00293

Hu J., L. Li, E. Hu, S. Chae, H. Jia, T. Liu, and B. Wu, et al. 2021. "Mesoscale-architecture-based crack evolution dictating cycling stability of advanced lithium ion batteries." Nano Energy 79. PNNL-SA-153829. doi:10.1016/j.nanoen.2020.105420

Hu Y., S. Deb, D. Li, and Q. Huang. 2021. "Effect of Organic Additives on the Impurity and Grain Structure of Electrodeposited Cobalt." Electrochimica Acta 368. PNNL-SA-155694. doi:10.1016/j.electacta.2020.137594

Hughey K.D., R.G. Tonkyn, W.W. Harper, V.L. Young, T.L. Myers, and T.J. Johnson. 2021. "Preliminary Studies of UV Photolysis of Gas-phase CH3I in Air: Time-resolved Infrared Identification of Methanol and Formaldehyde Products." Chemical Physics Letters 768. PNNL-SA-158691. doi:10.1016/j.cplett.2021.138403

Jagetia A., M. Nartu, S. Dasari, A. Sharma, B. Gwalani, and R. Banerjee. 2021. "Ordering-Mediated Local Nano-Clustering Results in Unusually Large Hall-Petch Strengthening Coefficients in High Entropy Alloys." Materials Research Letters 9, no. 5:213-222. PNNL-SA-158679. doi:10.1080/21663831.2020.1871440

Kaspar T.C., Q. Pang, P.V. Sushko, M.E. Bowden, J. Tao, B. Gwalani, and M.J. Olszta, et al. 2021. "Metastable orientation relationships in thin film Cu-Cr bilayers." Scripta Materialia 194. PNNL-SA-156813. doi:10.1016/j.scriptamat.2020.113635

Kautz E.J., A. Devaraj, D.J. Senor, and S.S. Harilal. 2021. "Hydrogen isotopic analysis of nuclear reactor materials using ultrafast laser-induced breakdown spectroscopy." Optics Express 29, no. 4:4936-4946. PNNL-SA-157227. doi:10.1364/OE.412351

Kautz E.J., J.B. Cliff, T.G. Lach, D.D. Reilly, and A. Devaraj. 2021. "Correlating Nanoscale Secondary Ion Mass Spectrometry and Atom Probe Tomography Analysis of Uranium Enrichment in Metallic Nuclear Fuel." Analyst 146, no. 1:69-74. PNNL-SA-155746. doi:10.1039/D0AN01831G

Kautz E.J., S.M. Lambeets, D.E. Perea, A.Y. Gerard, J. Han, J.R. Scully, and J.E. Saal, et al. 2021. "Element redistributions during early stages of oxidation in a Ni38Cr22Fe20Mn10Co10 multi-principal element alloy." Scripta Materialia 194. PNNL-SA-154392. doi:10.1016/j.scriptamat.2020.10.051

Khivantsev K., C. Garcia Vargas, J. Tian, L. Kovarik, N.R. Jaegers, J. Szanyi, and Y. Wang. 2021. "Economizing on Precious Metals in Three-Way Catalysts: Thermally Stable and Highly Active Single-Atom Rhodium on Cera for NO Abatement under Dry and Industrially Relevant Conditions." Angewandte Chemie International Edition 60, no. 1:391-398. PNNL-SA-157428. doi:10.1002/anie.202010815

Khivantsev K., N.R. Jaegers, L. Kovarik, M. Wang, J.Z. Hu, Y. Wang, and M.A. Derewinski, et al. 2021. "The Superior Hydrothermal Stability of Pd/SSZ-39 in Low Temperature Passive NOx Adsorption (PNA) and Methane Combustion." Applied Catalysis B: Environmental 280. PNNL-SA-151139. doi:10.1016/j.apcatb.2020.119449

Lach T.G., M.J. Olszta, S.D. Taylor, K.H. Yano, D.J. Edwards, T. Byun, and P. Chou, et al. 2021. "Correlative STEM-APT characterization of radiation-induced segregation and precipitation of in-service BWR 304 stainless steel." Journal of Nuclear Materials 549. PNNL-SA-156621. doi:10.1016/j.jnucmat.2021.152894

Li W., M.G. Taylor, D. Bayerl, S. Mozaffari, M. Dixit, S. Ivanov, and S. Seifert, et al. 2021. "Solvent Manipulation of the Pre-reduction Metal-Ligand Complex and Particle-Ligand Binding for Controlled Synthesis of Pd Nanoparticles." Nanoscale 13, no. 1:206-217. PNNL-SA-158241. doi:10.1039/D0NR06078J

Li Z., J. Rigor, N. Large, P.Z. El-Khoury, and D. Kurouski. 2021. "Underlying Mechanisms of Hot Carrier-Driven Reactivity on Bimetallic Nanostructures." Journal of Physical Chemistry C 125, no. 4:2492-2501. PNNL-SA-159335. doi:10.1021/acs.jpcc.1c00155

Li Z., P.Z. El-Khoury, and D. Kurouski. 2021. "Tip-Enhanced Raman Imaging of Photocatalytic Reactions on Thermally-Reshaped Gold and Gold-Palladium Microplates." Chemical Communications 57, no. 7:891-894. PNNL-SA-153878. doi:10.1039/D0CC07060B

Lin F., V. Dagle, A.D. Winkelman, M.H. Engelhard, L. Kovarik, Y. Wang, and Y. Wang, et al. 2021. "Understanding the Deactivation of Ag-ZrO2/SiO2 Catalysts for the Single-Step Conversion of Ethanol to Butenes." ChemCatChem 13, no. 3:999-1008. PNNL-SA-158105. doi:10.1002/cctc.202001488

Livo K., M. Prasad, and T.R. Graham. 2021. "Quantification of dissolved O2 in bulk aqueous solutions and porous media using NMR relaxometry." Scientific Reports 11, no. 1:Article No.290. PNNL-SA-158252. doi:10.1038/s41598-020-79441-5

Lu X., J. Reiser, B. Parruzot, L. Deng, I. Gussav, J. Neuefeind, and T.R. Graham, et al. 2021. "Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure." Journal of the American Ceramic Society 104, no. 1:183-207. PNNL-SA-152946. doi:10.1111/jace.17447

Ma J., B. Cai, S. Zhang, T. Jian, J.J. De Yoreo, C. Chen, and F. Baneyx. 2021. "Nanoparticle-Mediated Assembly of Peptoid Nanosheets Functionalized with Solid-Binding Proteins: Designing Heterostructures for Hierarchy." Nano Letters 21, no. 4:1636-1642. PNNL-SA-159754. doi:10.1021/acs.nanolett.0c04285

Ma Y., X. Wu, J. Ding, L. Liu, B. Jin, E.D. Walter, and R. Ran, et al. 2021. "Quasi-operando quantification of Cu(II) ions in Cu-SSZ-13 catalyst by an NH3 temperature-programmed reduction method." Chemical Communications 57, no. 15:1891-1894. PNNL-SA-157387. doi:10.1039/d0cc07346f

Masiello A., S. Ray, J.W. Vant, C.S. Brauer, and T.A. Blake. 2021. "The high-resolution infrared analysis of the v3 and v6 bands of CD3Br." Journal of Molecular Spectroscopy 376. PNNL-SA-156403. doi:10.1016/j.jms.2020.111405

Monahan M.C., B. Cai, T. Jian, S. Zhang, G. Zhu, C. Chen, and J.J. De Yoreo, et al. 2021. "Peptoid-Directed Assembly of CdSe Nanoparticles." Nanoscale 13, no. 2:1273-1282. PNNL-SA-158881. doi:10.1039/D0NR07509D

Mulder D.W., J. Peters, and S. Raugei. 2021. "Catalytic bias in oxidation-reduction catalysis." Chemical Communications 57, no. 6:713-720. PNNL-SA-157595. doi:10.1039/D0CC07062A

Murugesan V., Z. Nie, X. Zhang, P. Gao, Z. Zhu, Q. Huang, and L. Yan, et al. 2021. "Accelerated design of vanadium redox flow battery electrolytes through tunable solvation chemistry." Cell Reports Physical Science 2, no. 2:Article No. 100323. PNNL-SA-161062. doi:10.1016/j.xcrp.2021.100323

Nakao T., K. Ogasawara, M. Kitano, S. Matsuishi, P.V. Sushko, and H. Hosono. 2021. "Ship-in-a-Bottle Synthesis of High Concentration of N2 Molecules in a Cage-Structured Electride." Journal of Physical Chemistry Letters 12, no. 4:1295-1299. PNNL-SA-159367. doi:10.1021/acs.jpclett.0c03800

Nguyen M., V. Glezakou, J.M. Lonergan, B.K. McNamara, P.D. Paviet, and R.J. Rousseau. 2021. "Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures." Journal of Molecular Liquids 326. PNNL-SA-157425. doi:10.1016/j.molliq.2020.115262

Pan F., Z. Li, Z. Yang, Q. Ma, M. Wang, H. Wang, and M.J. Olszta, et al. 2021. "Porous FeCo Glassy Alloy as Bifunctional Support for High-Performance Zn-Air Battery." Advanced Energy Materials 11, no. 3:2002204. PNNL-SA-157857. doi:10.1002/aenm.202002204

Reynolds J.G., M. Dembowski, T.R. Graham, and C.I. Pearce. 2021. "Nitrate and Nitrite Incompatibility with Hydroxide Ions in Concentrated NaOH Solutions: Implications for Hydroxide and Gibbsite Reactivity in Alkaline Nuclear Waste." Fluid Phase Equilibria 532. PNNL-SA-154145. doi:10.1016/j.fluid.2020.112922

Riechers S.L., N.G. Petrik, J.S. Loring, M.E. Bowden, J.B. Cliff, M.K. Murphy, and C.I. Pearce, et al. 2021. "Direct Visualization of Radiation-Induced Transformations at Alkali Halide-Air Interfaces." Communications Chemistry 4. PNNL-SA-155542. doi:10.1038/s42004-021-00486-2

Rose M., B. Smid, M. Vorokhta, I. Slipukhina, M. Andrae, H. Bluhm, and T. Duchon, et al. 2021. "Identifying ionic and electronic charge transfer at oxide heterointerfaces." Advanced Materials 33, no. 4:2004132. PNNL-SA-152968. doi:10.1002/adma.202004132

Sanyal U., K. Koh, L. Meyer, A.J. Karkamkar, and O.Y. Gutierrez-Tinoco. 2021. "Simultaneous electrocatalytic hydrogenation of aldehydes and phenol over carbon-supported metals." Journal of Applied Electrochemistry 51, no. 1:27-36. PNNL-SA-155530. doi:10.1007/s10800-020-01464-7

Sanyal U., S.F. Yuk, K. Koh, M. Lee, K. Stoerzinger, D. Zhang, and L. Meyer, et al. 2021. "Hydrogen bonding enhances the electrochemical hydrogenation of benzaldehyde in the aqueous phase." Angewandte Chemie International Edition 60, no. 1:290-296. PNNL-SA-155228. doi:10.1002/anie.202008178

Segatta F., A. Nenov, D.R. Nascimento da Silva, N. Govind, S. Mukamel, and M. Garavelli. 2021. "iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software." Journal of Computational Chemistry 42, no. 9:644-659. PNNL-SA-156757. doi:10.1002/jcc.26485

Shetty M., H. Wang, F. Chen, N.R. Jaegers, Y. Liu, D.M. Camaioni, and O.Y. Gutierrez-Tinoco, et al. 2021. "Directing the rate-enhancement for hydronium ion catalyzed dehydration via organization of alkanols in nanoscopic confinements." Angewandte Chemie International Edition 60, no. 5:2304-2311. PNNL-SA-156707. doi:10.1002/anie.202009835

Shiery R.C., J.L. Fulton, M. Balasubramanian, M. Nguyen, J. Lu, J. Li, and R.J. Rousseau, et al. 2021. "Coordination sphere of lanthanide aqua ions resolved with ab initio molecular dynamics and X-ray absorption spectroscopy." Inorganic Chemistry 60, no. 5:3117-3130. PNNL-SA-155623. doi:10.1021/acs.inorgchem.0c03438

Simmons K.L., W. Kuang, S.D. Burton, B.W. Arey, Y. Shin, N.C. Menon, and B. Smith. 2021. "H-Mat Hydrogen Compatibility of Polymers and Elastomers." International Journal of Hydrogen Energy 46, no. 23:12300-12310. PNNL-SA-153003. doi:10.1016/j.ijhydene.2020.06.218

Simonnin P., D.K. Schreiber, and K.M. Rosso. 2021. "Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics." Materials Today Communications 26. PNNL-SA-155682. doi:10.1016/j.mtcomm.2020.101982

Smith R.S., M.T. Tylinski, G.A. Kimmel, and B.D. Kay. 2021. "Crystallization Kinetics of Amorphous Acetonitrile Nanoscale Films." The Journal of Chemical Physics 154, no. 14:144703. PNNL-SA-159437. doi:10.1063/5.0045461

Spurgeon S.R., C. Ophus, L. Jones, A.K. Petford-Long, S.V. Kalinin, M.J. Olszta, and R. Dunin-Borkowski, et al. 2021. "Towards Data-Driven Next-Generation Transmission Electron Microscopy." Nature Materials 20. PNNL-SA-152427. doi:10.1038/s41563-020-00833-z

Tian H., Z. Li, G. Feng, Z. Yang, D. Fox, M. Wang, and H. Zhou, et al. 2021. "Stable, High-performance, Dendrite-free, Seawater-based Aqueous Batteries." Nature Communications 12, no. 1:Article No. 237. PNNL-SA-155466. doi:10.1038/s41467-020-20334-6

Townsend L., K. Morris, R. Harrison, B. Schacherl, T. Vitova, L. Kovarik, and C.I. Pearce, et al. 2021. "Sulfidation of magnetite with incorporated uranium." Chemosphere 276. PNNL-SA-160714. doi:10.1016/j.chemosphere.2021.130117

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 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

Weber R.S. 2021. "Electrocatalysts for Using Renewably-Sourced, Organic Electrolytes for Redox Flow Batteries." Catalysts 11, no. 3:Article 315. PNNL-SA-158462. doi:10.3390/catal11030315

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

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

Young L., E.T. Nienhuis-Marcial, D. Koulentianos, G. Doumy, A.M. March, S.H. Southworth, and S.B. Clark, et al. 2021. "Photon-in/photon-out x-ray free-electron laser studies of radiolysis." Applied Sciences 11, no. 2:Article No. 701. PNNL-SA-158913. doi:10.3390/app11020701

Zhang J., and V. Glezakou. 2021. "Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges." International Journal of Quantum Chemistry 121, no. 7:e26553. PNNL-SA-157074. doi:10.1002/qua.26553

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

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. PCCP 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

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

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. PCCP 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

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

Bhattarai A., B.T. O'Callahan, C. Wang, S. Wang, and P.Z. El-Khoury. 2020. "Spatio-Spectral Characterization of Multipolar Plasmonic Modes of Au Nanorods via Tip-Enhanced Raman Scattering." Journal of Physical Chemistry Letters 11, no. 8:2870-2874. PNNL-SA-151304. doi:10.1021/acs.jpclett.0c00485

Bi Y., J. Tao, Y. Wu, L. Li, Y. Xu, E. Hu, and B. Wu, et al. 2020. "Reversible planar gliding and microcracking in a single-crystalline Ni-rich cathode." Science 370, no. 6522:1313-1317. PNNL-SA-152319. doi:10.1126/science.abc3167

Bilbrey J.A., C.M. Ortiz Marrero, M. Sassi, A.M. Ritzmann, N.J. Henson, and M. Schram. 2020. "Tracking the chemical evolution of iodine species using recurrent neural networks." ACS Omega 5, no. 9:4588-4594. PNNL-SA-148824. doi:10.1021/acsomega.9b04104

Bischak C.G., L.Q. Flagg, K. Yan, T. Rehman, D.W. Davies, R.J. Quezada, and J.W. Onorato, et al. 2020. "A Reversible Structural Phase Transition by Electrochemically-Driven Ion Injection into a Conjugated Polymer." Journal of American Chemical Society 142, no. 16:7434-7442. PNNL-SA-155795. doi:10.1021/jacs.9b12769

Boglaienko D., J.A. Soltis, R.K. Kukkadapu, Y. Du, L.E. Sweet, V.E. Holfeltz, and G.B. Hall, et al. 2020. "Spontaneous Redox Continuum Reveals Sequestered Technetium Clusters and Retarded Mineral Transformation of Iron." Communications Chemistry 3, no. 1:Article No. 87. PNNL-SA-148992. doi:10.1038/s42004-020-0334-x

Boiteau R.M., R.K. Kukkadapu, J.B. Cliff, C.R. Smallwood, L. Kovarik, M.G. Wirth, and M.H. Engelhard, et al. 2020. "Calcareous organic matter coatings sequester siderophores in alkaline soils." Science of the Total Environment 724. PNNL-SA-147851. doi:10.1016/j.scitotenv.2020.138250

Bowden M.E., B. Ginovska, M.O. Jones, A.J. Karkamkar, A.J. Ramirez-Cuesta, L.L. Daemen, and G.K. Schenter, et al. 2020. "Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair." Inorganic Chemistry 59, no. 20:15295-15301. PNNL-SA-154933. doi:10.1021/acs.inorgchem.0c02290

Bramley G.A., M. Nguyen, V. Glezakou, R.J. Rousseau, and C. Skylaris. 2020. "Correction to Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study." Journal of Chemical Theory and Computation 16, no. 7:4755. PNNL-SA-153798. doi:10.1021/acs.jctc.0c00554

Brezny A.C., S. Johnson, S. Raugei, and J.M. Mayer. 2020. "Selectivity-Determining Steps in O2 Reduction Catalyzed by Iron(tetramesitylporphyrin)." Journal of the American Chemical Society 142, no. 9:4108-4113. PNNL-SA-150117. doi:10.1021/jacs.9b13654

Bullock R.M., J.G. Chen, L. Gagliardi, P.J. Chirik, O. Farha, C.H. Hendon, and C.W. Jones, et al. 2020. "Using nature’s blueprint to expand catalysis with Earth-abundant metals." Science 369, no. 6505:Article No. eabc3183. PNNL-SA-152736. doi:10.1126/science.abc3183

Bylaska E.J., D. Song, and K.M. Rosso. 2020. "Electron Transfer Calculations Between Edge Sharing Octahedra in Hematite, Goethite, and Annite." Geochimica et Cosmochimica Acta 291. PNNL-SA-149955. doi:10.1016/j.gca.2020.04.036

Carvalho O.Q., P.P. Adiga, S. Krishna Murthy, J.L. Fulton, O.Y. Gutierrez-Tinoco, and K. Stoerzinger. 2020. "Understanding the role of surface heterogeneities in electrosynthesis reactions." iScience 23, no. 12:Article No. 101814. PNNL-SA-156845. doi:10.1016/j.isci.2020.101814

Chakraborty D., S. Nandi, R. Maity, R.K. Motkuri, K. Han, S. Collins, and P.H. Humble, et al. 2020. "An Ultra-microporous Metal-Organic Framework with Exceptional Xe Capacity." Chemistry - A European Journal 26, no. 55:Article No.12544. PNNL-SA-151859. doi:10.1002/chem.202002331

Chambers S.A., and Y. Du. 2020. "Experimental determination of electron attenuation lengths in complex materials by means of epitaxial film growth: advantages and challenges." Journal of Vacuum Science and Technology A--Vacuum, Surfaces and Films 38, no. 4:Article No. 043409. PNNL-SA-152970. doi:10.1116/6.0000291

Chambers S.A., L. Wang, and D.R. Baer. 2020. "Introductory Guide to the Application of XPS to Epitaxial Films and Heterostructures." Journal of Vacuum Science and Technology A--Vacuum, Surfaces and Films 36, no. 6:Article No. 061201. PNNL-SA-154604. doi:10.1116/6.0000465

Chatterjee S., M.S. Fujimoto, Y. Du, G.B. Hall, N. Lahiri, E.D. Walter, and L. Kovarik. 2020. "Redox-Based Electrochemical Affinity Sensor for Detection of Aqueous Pertechnetate Anion." ACS Sensors 5, no. 3:674-685. PNNL-SA-143890. doi:10.1021/acssensors.9b01531

Chaudhary V., V. Soni, B. Gwalani, R. Ramanujan, and R. Banerjee. 2020. "Influence of non-magnetic Cu on enhancing the low temperature magnetic properties and Curie temperature of FeCoNiCrCu(x) high entropy alloys." Scripta Materialia 182. PNNL-SA-151366. doi:10.1016/j.scriptamat.2020.02.037

Chen G., and R.S. Weber. 2020. "Second International Symposium on Biomass/Wastes Energy and Environment (BEE 2019), Tianjin China, May 23-26, 2019." Energy and Fuels 34, no. 2:1099-1100. PNNL-SA-150287. doi:10.1021/acs.energyfuels.0c00054

Chen T., R. Sun, C. Willis, B. Krutzer, B. Morgan, F.L. Beyer, and K. Han, et al. 2020. "Impact of Ionic Liquid on Lithium Ion Battery with a Solid Poly(Ionic Liquid) Pentablock Terpolymer as Electrolyte and Separator." Polymer 209. PNNL-SA-155312. doi:10.1016/j.polymer.2020.122975

Chen Y., N.R. Jaegers, H. Wang, K. Han, J.Z. Hu, K.T. Mueller, and V. Murugesan. 2020. "Role of Solvent Rearrangement on Mg2+ Solvation Structures in Dimethoxyethane Solutions Using Multimodal NMR Analysis." Journal of Physical Chemistry Letters 11, no. 15:6443-6449. PNNL-SA-153110. doi:10.1021/acs.jpclett.0c01447

Cheng Y., D. Barpaga, J.A. Soltis, V. Shutthanandan, R. Kargupta, K. Han, and B.P. McGrail, et al. 2020. "Metal-Organic Framework-Based Microfluidic Impedance Sensor Platform for Ultrasensitive Detection of Perfluorooctanesulfonate." ACS Applied Materials & Interfaces 12, no. 9:10503-10514. PNNL-SA-141266. doi:10.1021/acsami.9b22445

Cho H.M., I.E. Burgeson, S.R. Adami, and S.I. Sinkov. 2020. "Isotope-Specific Analysis of Neutron-Irradiated Lithium Aluminate Ceramics by Nuclear Magnetic Resonance Spectroscopy." Journal of the American Ceramic Society 103, no. 12:291-7298. PNNL-SA-153339. doi:10.1111/jace.17416

Collinge G.B., S.F. Yuk, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations." ACS Catalysis 10, no. 16:9236-9260. PNNL-SA-152431. doi:10.1021/acscatal.0c01501

Cordova E., V.A. Garayburu-Caruso, C.I. Pearce, K.J. Cantrell, J.W. Morad, E.C. Gillispie, and B.J. Riley, et al. 2020. "Hybrid Sorbents for 129I Capture from Contaminated Groundwater." ACS Applied Materials & Interfaces 12, no. 23:26113-26126. PNNL-SA-147889. doi:10.1021/acsami.0c01527

Crampton K.T., A.G. Joly, and P.Z. El-Khoury. 2020. "Femtosecond Photoemission Electron Microscopy of Surface Plasmon Polariton Beam Steering via Nanohole Arrays." The Journal of Chemical Physics 153, no. 8:081103. PNNL-SA-155077. doi:10.1063/5.0021032

Cui Y., Y. Wang, E.D. Walter, J. Szanyi, Y. Wang, and F. Gao. 2020. "Influences of Na+ co-cation on the structure and performance of Cu/SSZ-13 selective catalytic reduction catalysts." Catalysis Today 339. PNNL-SA-138691. doi:10.1016/j.cattod.2019.02.037

Dagle R.A., A.D. Winkelman, K. Kallupalayam Ramasamy, V. Dagle, and R.S. Weber. 2020. "Ethanol as a renewable building block for fuels and chemicals." Industrial and Engineering Chemistry Research 59, no. 11:4843-4853. PNNL-SA-148314. doi:10.1021/acs.iecr.9b05729

Dagle V., A.D. Winkelman, N.R. Jaegers, J. Saavedra Lopez, J.Z. Hu, M.H. Engelhard, and S. Habas, et al. 2020. "Single-Step Conversion of Ethanol to n-Butene over Ag-ZrO2/SiO2 Catalysts." ACS Catalysis 10, no. 18:10602-10613. PNNL-SA-151691. doi:10.1021/acscatal.0c02235

Dai R., J.A. Laureanti, M. Kopelevich, and P.L. Diaconescu. 2020. "Developing a Virtual Reality Approach toward a Better Understanding of Coordination Chemistry and Molecular Orbitals." Journal of Chemical Education 97, no. 10:3647-3651. PNNL-SA-151079. doi:10.1021/acs.jchemed.0c00469

Dasari S., A. Jagetia, V. Soni, B. Gwalani, S. Gorsse, and R. Banerjee. 2020. "Engineering Transformation Pathways in an Al0.3CoFeNi Complex Concentrated Alloy Leads to Excellent Strength-Ductility Combination." Materials Research Letters 8, no. 11:399-407. PNNL-SA-153671. doi:10.1080/21663831.2020.1777215

Dasari S., A. Jagetia, Y.J. Chang, V. Soni, B. Gwalani, S. Gorsse, and A.C. Yeh, et al. 2020. "Engineering Multi-scale B2 Precipitation in a Heterogeneous FCC Based Microstructure to Enhance the Mechanical Properties of a Al0.5Co1.5CrFeNi1.5 High Entropy Alloy." Journal of Alloys and Compounds 830. PNNL-SA-151346. doi:10.1016/j.jallcom.2020.154707

Dasari S., B. Gwalani, A. Jagetia, V. Soni, S. Gorsse, and R. Banerjee. 2020. "Hierarchical Eutectoid Nano-lamellar Decomposition in an Al0.3CoFeNi Complex Concentrated Alloy." Scientific Reports 10, no. 1:4836. PNNL-SA-147774. doi:10.1038/s41598-020-61538-6

David R., A. Tuladhar, L. Zhang, C.G. Arges, and R. Kumar. 2020. "Effect of Oxidation Level on the Interfacial Water at the Graphene Oxide-Water Interface: From Spectroscopic Signatures to Hydrogen Bonding Environment." Journal of Physical Chemistry B 124, no. 37:8167-8178. PNNL-SA-152851. doi:10.1021/acs.jpcb.0c05282

de Poel W., S. Brugman, K.H. van de Ven, A. Gasseling, J. de Lange, E.R. Townsend, and A.H. Engwerda, et al. 2020. "Organothiol Monolayer Formation Directly on Muscovite Mica." Angewandte Chemie 59, no. 6:2323-2327. PNNL-SA-149556. doi:10.1002/ange.201913327

De Yoreo J.J. 2020. "A Perspective on Multistep Pathways of Nucleation." In Crystallization via Non-Classical Pathways Volume 1: Nucleation, Assembly, Observation & Application. ACS Symposium Series, edited by X. Zhang. 1-17. Washington, District Of Columbia:American Chemical Society. PNNL-SA-153953. doi:10.1021/bk-2020-1358.ch001

De Yoreo J.J., and B.A. Legg. 2020. "What atoms do when they get together." Nature Chemistry 12, no. 10:883-885. PNNL-SA-154063. doi:10.1038/s41557-020-0523-3

Dembowski M., M. Snyder, C.H. Delegard, J.G. Reynolds, T.R. Graham, H. Wang, and I.I. Leavy, et al. 2020. "Ion-ion interactions enhance aluminum solubility in alkaline suspensions of nano-gibbsite (a-Al(OH)3) with sodium nitrite/nitrate." Physical Chemistry Chemical Physics. PCCP 22, no. 8:4368-4378. PNNL-SA-142835. doi:10.1039/C9CP05856G

Dembowski M., M.P. Prange, M. Pouvreau, T.R. Graham, M.E. Bowden, A.T. N'Diaye, and G.K. Schenter, et al. 2020. "Inference of Principal Species in Caustic Aluminate Solutions Through Solid-State Spectroscopic Characterization." Dalton Transactions 49, no. 18:5869-5880. PNNL-SA-150681. doi:10.1039/d0dt00229a

Dembowski M., T.R. Graham, J.G. Reynolds, S.B. Clark, K.M. Rosso, and C.I. Pearce. 2020. "Influence of soluble oligomeric aluminum on precipitation in the Al-KOH-H2O system." Physical Chemistry Chemical Physics. PCCP 22, no. 42:24677-24685. PNNL-SA-152561. doi:10.1039/d0cp04820h

Deshlahra P., and E. Iglesia. 2020. "Reactivity descriptors in acid catalysis: acid strength, proton affinity and host-guest interactions." Chemical Communications 56, no. 54:7371-7398. PNNL-SA-155346. doi:10.1039/d0cc02593c

Deskins N.A., G.A. Kimmel, and N.G. Petrik. 2020. "Observation of molecular hydrogen produced from bridging hydroxyls on anatase TiO2(101)." Journal of Physical Chemistry Letters 11, no. 21:9289-9297. PNNL-SA-155933. doi:10.1021/acs.jpclett.0c02735

Diaz E., K.D. Hughey, A. Dohnalkova, T.L. Myers, T.A. Blake, S.D. Burton, and T.J. Johnson. 2020. "Impact of pellet preparation on reflectance measurements of ammonium sulfate by single-angle reflectance spectroscopy." In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXI; SPIE Defense + Commercial Sensing. Proceedings of the SPIE, edited by J.A. Guicheteau and C.R. Howle, 11416, Paper No. 1141604. Bellingham, Washington:SPIE. PNNL-SA-152567. doi:10.1117/12.2559989

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Dimitrievska M., M.M. Chong, M.E. Bowden, H. Wu, W. Zhou, I.H. Nayyar, and B. Ginovska, et al. 2020. "Structural and reorientational dynamics of tetrahydroborate (BH4 -) and tetrahydrofuran (THF) in a Mg(BH4)2·3THF adduct: neutron-scattering characterization." Physical Chemistry Chemical Physics. PCCP 22, no. 1:368-378. PNNL-SA-141423. doi:10.1039/C9CP03311D

Ding Z., Y. Fu, L. Zhang, I.A. Rodriguez Perez, H. Zhang, W. Wang, and Y. Li, et al. 2020. "IImprove hydrogen sorption kinetics of MgH2 by doping carbon-encapsulated iron-nickel nanoparticles." Journal of Alloys and Compounds 843. PNNL-SA-153605. doi:10.1016/j.jallcom.2020.156035

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Durnev M., M. Glazov, X. Linpeng, M. Viitaniemi, B.E. Matthews, S.R. Spurgeon, and P.V. Sushko, et al. 2020. "Microscopic model for the stacking-fault potential and the exciton wave function in GaAs." Physical Review B 101, no. 12:Article No. 125420. PNNL-SA-148814. doi:10.1103/PhysRevB.101.125420

Edgecomb J.M., X. Xie, Y. Shao, P.Z. El-Khoury, G.E. Johnson, and V. Prabhakaran. 2020. "Mapping localized peroxyl radical generation on a PEM fuel cell catalyst using integrated scanning electrochemical cell microspectroscopy." Frontiers in Chemistry 8. PNNL-SA-153799. doi:10.3389/fchem.2020.572563

El-Khoury P.Z., and E. Apra. 2020. "Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ~2 nm Spatial Resolution through Tip-Enhanced Raman Scattering." Journal of Physical Chemistry C 124, no. 31:17211-17217. PNNL-SA-153171. doi:10.1021/acs.jpcc.0c04263

Engelhard M.H., D.R. Baer, and L. Chen. 2020. "X-ray photoelectron spectroscopy data from lightly Pd doped TiO2 anatase nanoparticles." Surface Science Spectra 27, no. 2:Article No. 024011. PNNL-SA-153892. doi:10.1116/6.0000407

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Wiedner E.S., A. Andersen, B. Ginovska, and N. Govind. 2020. Artificial Photosynthesis with Next Generation Molecular Catalysts. PNNL-30461. Richland, WA: Pacific Northwest National Laboratory. Artificial Photosynthesis with Next Generation Molecular Catalysts

Wrogemann J., S. Künne, A. Heckmann, I.A. Rodriguez Perez, V. Siozios, B. Yan, and J. Li, et al. 2020. "Development of Safe and Sustainable Dual-Ion Batteries Through Hybrid Aqueous/Non-Aqueous Electrolytes." Advanced Energy Materials 10, no. 8:Article No. 1902709. PNNL-SA-145659. doi:10.1002/aenm.201902709

Wu M., S. Chen, C. Huang, X. Ye, H. Zhou, X. Huang, and K.H. Zhang, et al. 2020. "Modulation of the electronic states of perovskite SrCrO3 thin films through protonation via low-energy hydrogen plasma implantation approaches." Frontier of Physics 15, no. 1:Article Number 13601. PNNL-SA-147370. doi:10.1007/s11467-019-0923-2

Xie X., C. He, B. Li, Y. He, D.A. Cullen, E.C. Wegener, and A. Kropf, et al. 2020. "Performance enhancement and degradation mechanism identification of a single-atom Co-N-C catalyst for proton exchange membrane fuel cells." Nature Catalysis 3, no. 12:1044-1054. PNNL-SA-151274. doi:10.1038/s41929-020-00546-1

Yang C., J. Brabec, L. Veis, D.B. Williams-Young, and K. Kowalski. 2020. "Solving Coupled Cluster Equations by the Newton Krylov Method." Frontiers in Chemistry 8. PNNL-SA-155068. doi:10.3389/fchem.2020.590184

Yano K.H., S.D. Taylor, T.C. Kaspar, T.G. Lach, and D.K. Schreiber. 2020. "Resolving atomic transport through iron oxide under irradiation using isotopic tracers." Microscopy and Microanalysis 26, no. S2:1108-1110. PNNL-SA-151954. doi:10.1017/S1431927620016979

Yao J., A. Ossana, J. Chun, and X. Yu. 2020. "In situ liquid SEM imaging analysis revealing particle dispersity in aqueous solutions." Journal of Microscopy 279, no. 2:79-84. PNNL-SA-139059. doi:10.1111/jmi.12904

Yuan Q., W. Cao, and X. Wang. 2020. "Cryogenic and Temperature-Dependent Photoelectron Spectroscopy of Metal Complexes." International Reviews in Physical Chemistry 39, no. 1:83-108. PNNL-SA-149791. doi:10.1080/0144235X.2020.1719699

Yuan Q., W. Cao, M. Hetzert, U. Ruschewitz, and X. Wang. 2020. "Velocity-map imaging and magnetic-bottle photoelectron spectroscopy of [SeCCH]-: electronic properties and spin-orbit splitting." Journal of Physical Chemistry A 124, no. 16:3214-3219. PNNL-SA-151854. doi:10.1021/acs.jpca.0c01936

Yuk S.F., G.B. Collinge, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Single Atom Catalysis: An Analogy between Heterogeneous and Homogeneous Catalysts." In Advanced Heterogeneous Catalysts: Volume 2: Applications at the Single-Atom Scale. ACS Symposium Series, edited by P. Sudarsanam and L. Singh. 1-15. Washington, District Of Columbia:American Chemical Society. PNNL-SA-152701. doi:10.1021/bk-2020-1360.ch001

Yuk S.F., M. Lee, G.B. Collinge, J. Zhang, A.B. Padmaperuma, Z. Li, and F. Polo-Garzon, et al. 2020. "Mechanistic understanding of catalytic conversion of ethanol to 1-butene over 2D-pillared MFI zeolite." Journal of Physical Chemistry C 124, no. 52:28437-28447. PNNL-SA-153861. doi:10.1021/acs.jpcc.0c05585

Zachara J.M., X. Chen, X. Song, P. Shuai, C.J. Murray, and C.T. Resch. 2020. "Kilometer-scale hydrologic exchange flows in a gravel bed river corridor and their implications to solute migration." Water Resources Research 56, no. 2:Article NO. e2019WR025258. PNNL-SA-137616. doi:10.1029/2019WR025258

Zhang H., W. Cao, Q. Yuan, L. Wang, X. Zhou, S. Liu, and X. Wang. 2020. "Spectroscopic Evidence for Intact Carbonic Acid Stabilized by Halide Anions in the Gas Phase." Physical Chemistry Chemical Physics. PCCP 22, no. 35:19459-19467. PNNL-SA-152978. doi:10.1039/D0CP02338H

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." Journal of Physical Chemistry Letters 11, no. 11:4346-4352. PNNL-SA-152646. doi:10.1021/acs.jpclett.0c01099

Zhang J., E.T. Baxter, M. Nguyen, V. Prabhakaran, R.J. Rousseau, G.E. Johnson, and V. Glezakou. 2020. "Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1 - 9): Implications for Electrochemical Separations." Journal of Physical Chemistry Letters 11, no. 16:6844-6981. PNNL-SA-153510. doi:10.1021/acs.jpclett.0c01671

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

Zhang J., V. Glezakou, R.J. Rousseau, and M. Nguyen. 2020. "NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems." Journal of Chemical Theory and Computation 16, no. 6:3947-3958. PNNL-SA-152324. doi:10.1021/acs.jctc.9b01107

Zhang J., Y. Yang, Z. Sun, and X. Wang. 2020. "Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters." Physical Chemistry Chemical Physics. PCCP 22, no. 29:16712-16720. PNNL-SA-153757. doi:10.1039/D0CP02892D

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

Zhang R., M. Athariboroujeny, G.B. Collinge, V. Iablokov, K.D. Shumilov, L. Kovarik, and A.N. Alexandrova, et al. 2020. "Promoting the cleavage of C-O bonds at the interface between a metal oxide cluster and a Co(0001) support." ACS Catalysis 10, no. 24:14722-14731. PNNL-SA-158240. doi:10.1021/acscatal.0c03205

Zhang R., Y. Chen, D. Troya, and L.A. Madsen. 2020. "Relating Geometric Nanoconfinement and Local Molecular Environment to Diffusion in Ionic Polymer Membranes." Macromolecules 53, no. 9:3296-3305. PNNL-SA-152734. doi:10.1021/acs.macromol.9b02755

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

Zhang S., R.G. Alberstein, J.J. De Yoreo, and F.A. Tezcan. 2020. "Assembly of a patchy protein into variable 2D lattices via tunable multiscale interactions." Nature Communications 11. PNNL-SA-153945. doi:10.1038/s41467-020-17562-1

Zhang X. 2020. "Preface." In Crystallization via Non-Classical Pathways Volume 1: Nucleation, Assembly, Observation & Application. ACS Symposium Series, edited by X. Zhang. ix-xi. Washington, District Of Columbia:American Chemical Society. PNNL-SA-155635. doi:10.1021/bk-2020-1358.pr001

Zhang Y., Y. Lin, L. He, V. Murugesan, G. Pawar, B. Modachur Sivakumar, and H. Ding, et al. 2020. "Dual Functional Ni3S2@Ni Core-Shell Nanoparticles Decorating Nanoporous Carbon as Cathode Scaffolds for Lithium-Sulfur Battery with Lean Electrolytes." ACS Applied Energy Materials 3, no. 5:4173-4179. PNNL-SA-151687. doi:10.1021/acsaem.0c00568

Zhang Y., Y. Wu, Y. Peng, J. Li, E.D. Walter, Y. Chen, and N.M. Washton, et al. 2020. "Quantitative Cu counting methodologies for Cu/SSZ-13 selective catalytic reduction catalysts by electron paramagnetic resonance spectroscopy." Journal of Physical Chemistry C 124, no. 51:28061-28073. PNNL-SA-156011. doi:10.1021/acs.jpcc.0c07971

Zhao L., A. Wildman, Z. Tao, P.E. Schneider, S. Hammes-Schiffer, and X. Li. 2020. "Nuclear-Electronic Orbital Ehrenfest Dynamics." Journal of Chemical Physics 153, no. 22:article 224111. PNNL-SA-156782. doi:10.1063/5.0031019

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." Journal of Physical Chemistry Letters 11, no. 10:4052-4058. PNNL-SA-152537. doi:10.1021/acs.jpclett.0c00701

Zhao M., J. Sampath, S. Alamdari, G. Shen, C. Chen, C.J. Mundy, and J. Pfaendtner, et al. 2020. "MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids." Journal of Physical Chemistry B 124, no. 36:7745-7764. PNNL-SA-153463. doi:10.1021/acs.jpcb.0c04567

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

Zhou Y., M. Su, X. Yu, Y. Zhang, J. Wang, X. Ren, and R. Cao, et al. 2020. "Real-time mass spectrometric characterization of the solid-electrolyte interphase of a lithium-ion battery." Nature Nanotechnology 15, no. 3:224-230. PNNL-SA-144845. doi:10.1038/s41565-019-0618-4

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

Ahmed M., K.R. Asmis, I. Avdonin, M.K. Beyer, E. Bieske, S. Bougueroua, and C. Chou, et al. 2019. "Controlling internal degrees: general discussion." Faraday Discussions 217, no. 1:138-171. PNNL-SA-145309. doi:10.1039/C9FD90032B

Ahmed M., S. Daly, C. Dessent, O. Dopfer, V. Gabelica, M. Gaigeot, and M. Gatchell, et al. 2019. "Going large(r): General Discussion." Faraday Discussions 217, no. 1:476-513. PNNL-SA-145313. doi:10.1039/C9FD90034A

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, Nuclear Physics 99, no. 6:Article No. 065501. PNNL-SA-140391. doi:10.1103/PhysRevC.99.065501

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

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

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

Bhattarai A., A.G. Joly, A.V. Krayev, and P.Z. El-Khoury. 2019. "Taking the Plunge: Nanoscale Chemical Imaging of Functionalized Gold Triangles in H2O via TERS." Journal of Physical Chemistry C 123, no. 12:7376-7380. PNNL-SA-140448. doi:10.1021/acs.jpcc.9b00867

Bhattarai A., and P.Z. El-Khoury. 2019. "Nanoscale Chemical Reaction Imaging at the Solid-Liquid Interface via TERS." Journal of Physical Chemistry Letters 10, no. 11:2817-2822. PNNL-SA-141439. doi:10.1021/acs.jpclett.9b00935

Bhattarai A., I.V. Novikova, and P.Z. El-Khoury. 2019. "Tip-Enhanced Raman Nanographs of Plasmonic Silver Nanoparticles." Journal of Physical Chemistry C 123, no. 45:27765-27769. PNNL-SA-146665. doi:10.1021/acs.jpcc.9b07811

Bischoff L.A., M. Drisch, C. Kerpen, P.T. Hennig, J. Landmann, J. Sprenger, and R. Bertermann, et al. 2019. "Cyanohydridoborate Anions: Synthesis, Salts, and Low-Viscosity Ionic Liquids." Chemistry - A European Journal 25, no. 14:3560-3574. PNNL-SA-137921. doi:10.1002/chem.201804698

Bishop M.E., H. Dong, P. Glasser, B.R. Briggs, M. Pentrak, J.W. Stucki, and M.I. Boyanov, et al. 2019. "Reactivity of Redox Cycled Fe-bearing Subsurface Sediments Towards Hexavalent Chromium Reduction." Geochimica et Cosmochimica Acta 252. PNNL-SA-141702. doi:10.1016/j.gca.2019.02.039

Biswas S., S. Edwards, Z. Wang, H. Si, L. Leon Vintro, B. Twamley, and P. Kowalski, et al. 2019. "Americium incorporation into studtite: a theoretical and experimental study." Dalton Transactions 48, no. 34:13057-13063. PNNL-SA-143797. doi:10.1039/c9dt02848j

Boily J., L. Fu, A. Tuladhar, Z. Lu, B.A. Legg, Z. Wang, and H. Wang. 2019. "Hydrogen Bonding and Molecular Orientations Across Thin Water Films on Sapphire." Journal of Colloid and Interface Science 555. PNNL-SA-146721. doi:10.1016/j.jcis.2019.08.028

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

Bowers G.M., J.S. Loring, E.D. Walter, S.D. Burton, M.E. Bowden, D.W. Hoyt, and B.W. Arey, et al. 2019. "Influence of Smectite Structure and Hydration on Supercritical Methane Binding and Dynamics in Smectite Pores." Journal of Physical Chemistry C 123, no. 48:29231-29244. PNNL-SA-146425. doi:10.1021/acs.jpcc.9b08875

Brewer B., A. Dohnalkova, V. Shutthanandan, L. Kovarik, E. Chang, A.M. Sawvel, and H.E. Mason, et al. 2019. "Microbe Encapsulation for Selective Rare-Earth Recovery from Electronic Waste Leachates." Environmental Science & Technology 53, no. 23:13888-13897. PNNL-SA-156048. doi:10.1021/acs.est.9b04608

Bruner A.S., S. Cavaletto, N. Govind, and S. Mukamel. 2019. "Resonant X-ray Sum-Frequency-Generation Spectroscopy of K-edges in Acetyl Fluoride." Journal of Chemical Theory and Computation 15, no. 12:6832-6839. PNNL-SA-144810. doi:10.1021/acs.jctc.9b00642

Buck E.C., S.I. Sinkov, D.D. Reilly, T.G. Lach, and E.S. Ilton. 2019. Scanning Transmission Electron Microscopy of Plutonium Particles in Hanford Tanks 241-TX-118 and 241-SY-102. PNNL-29553. Richland, WA: Pacific Northwest National Laboratory. Scanning Transmission Electron Microscopy of Plutonium Particles in Hanford Tanks 241-TX-118 and 241-SY-102

Byers J.P., B. Li, R.V. Chopdekar, J.J. Ditto, D.C. Johnson, Y. Takamura, and N.D. Browning. 2019. "Correlation between epitaxial strain and magnetic properties in La0.7Sr0.3CoO3/La0.7Sr0.3MnO3 bilayers." Journal of Applied Physics 125, no. 8:Article No. 082518. PNNL-SA-142751. doi:10.1063/1.5054003

Byers J.P., B. Li, R.V. Chopdekar, J.J. Ditto, D.C. Johnson, Y. Takamura, and N.D. Browning. 2019. "Correlation between Epitaxial Strain and Magnetic Properties in La0.7Sr0.3CoO3/La0.7Sr0.3MnO3 bilayers." Journal of Applied Physics 125, no. 8:Article No. 082518. PNNL-SA-122542. doi:10.1063/1.5054003

Bylaska E.J., J.G. Catalano, S.T. Mergelsberg, S.A. Saslow, O. Qafoku, M.P. Prange, and E.S. Ilton. 2019. "Association of Defects and Zinc in Hematite." Environmental Science & Technology 53, no. 23:13687-13694. PNNL-SA-144849. doi:10.1021/acs.est.9b04323

Cammarota R.C., J. Xie, S.A. Burgess, M.V. Vollmer, K. Vogiatzis, J. Ye, and J.C. Linehan, et al. 2019. "Thermodynamic and Kinetic Studies of H2 and N2 Binding to Bimetallic Nickel-Group 13 Complexes and Neutron Structure of a Ni(n2-H2) Adduct." Chemical Science 10, no. 29:7029-7042. PNNL-SA-142777. doi:10.1039/c9sc02018g

Cantu Cantu D., A.B. Padmaperuma, M. Nguyen, S.A. Akhade, Y. Yoon, Y. Wang, and M. Lee, et al. 2019. "ERRATUM - A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes." ACS Catalysis 9, no. 8:1738. PNNL-SA-140541. doi:10.1021/acscatal.9b00093

Chacon S.S., P.N. Reardon, C.J. Burgess, S.O. Purvine, R.K. Chu, T.R. Clauss, and E.D. Walter, et al. 2019. "Mineral Surfaces as Agents of Environmental Proteolysis: Mechanisms and Controls." Environmental Science & Technology 53, no. 6:3018-3026. PNNL-SA-141783. doi:10.1021/acs.est.8b05583

Chaka A.M. 2019. "Quantifying the Impact of Magnesium on the Stability and Water Binding Energy of Hydrated Calcium Carbonates by ab initio Thermodynamics." Journal of Physical Chemistry A 123, no. 13:2908-2923. PNNL-SA-139647. doi:10.1021/acs.jpca.9b00180

Chakraborty D., S. Nandi, M.A. Sinnwell, J. Liu, R. Kushwaha, P.K. Thallapally, and R. Vaidhyanathan. 2019. "Hyper-Cross-linked Porous Organic Frameworks with Ultramicropores for Selective Xenon Capture." ACS Applied Materials & Interfaces 11, no. 14:13279-13284. PNNL-SA-140970. doi:10.1021/acsami.9b01619

Chambers G.M., S. Johnson, S. Raugei, and R.M. Bullock. 2019. "Anion control of tautomeric equilibria: Fe-H vs. N-H influenced by NH···F hydrogen bonding." Chemical Science 10, no. 5:1410-1418. PNNL-SA-135803. doi:10.1039/c8sc04239j

Chambers S.A., and P.V. Sushko. 2019. "Influence of crystalline order and defects on the absolute work functions and electron affinities of TiO2- and SrO-terminated n-SrTiO3(001)." Physical Review Materials 3, no. 12:125803. PNNL-SA-148767. doi:10.1103/PhysRevMaterials.3.125803

Chambers S.A., and P.V. Sushko. 2019. "Probing energy landscapes in multilayer heterostructures: Challenges and opportunities." APL Materials 7, no. 11:Article No. 110904. PNNL-SA-149827. doi:10.1063/1.5129155

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Yu Y., T. He, A. Wu, Q. Pei, A.J. Karkamkar, S. Autrey, and P. Chen. 2019. "Reversible hydrogen uptake/release over sodium phenoxide-cyclohexanolae pair." Angewandte Chemie International Edition 58, no. 10:3102-3107. PNNL-SA-132154. doi:10.1002/anie.201810945

Yu Z., A. Wang, S. Liu, Y. Yao, Z. Sun, X. Li, and Y. Liu, et al. 2019. "Hydrodeoxygenation of phenolic compounds to cycloalkanes over supported nickel phosphides." Catalysis Today 319. PNNL-SA-140474. doi:10.1016/j.cattod.2018.05.012

Yuan Q., X. Kong, G. Hou, L. Jiang, and X. Wang. 2019. "Electrospray ionization photoelectron spectroscopy of cryogenic [EDTA·M(II)]2- complexes (M = Ca, V-Zn): electronic structures and intrinsic redox properties." Faraday Discussions 217. PNNL-SA-139578. doi:10.1039/c8fd00175h

Zarzycki P.P., and K.M. Rosso. 2019. "Energetics and the Role of Defects in Fe(II)-Catalyzed Goethite Recrystallization from Molecular Simulations." ACS Earth and Space Chemistry 3, no. 2:262-272. PNNL-SA-142608. doi:10.1021/acsearthspacechem.8b00175

Zdrali E., M.D. Baer, H.I. Okur, C.J. Mundy, and S. Roke. 2019. "The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface." Journal of Physical Chemistry B 123, no. 10:2397-2404. PNNL-SA-130894. doi:10.1021/acs.jpcb.8b10207

Zhang X., W. Cui, J.Z. Hu, H. Wang, M.P. Prange, C. Wan, and N.R. Jaegers, et al. 2019. "Transformation of Gibbsite to Boehmite in Caustic Aqueous Solution at Hydrothermal Conditions." Crystal Growth & Design 19, no. 10:5557-5567. PNNL-SA-146423. doi:10.1021/acs.cgd.9b00468

Zhang X., X. Zhang, and C. Wang. 2019. "Building Advanced Materials via Particle Aggregation and Molecular Self-Assembly." Journal of Materials Research 34, no. 17:2911-2913. PNNL-SA-156264. doi:10.1557/jmr.2019.272

Zhang Y., R. Zhao, M. Sanchez-Sanchez, G.L. Haller, J.Z. Hu, R. Bermejo-Deval, and Y. Liu, et al. 2019. "Promotion of protolytic pentane conversion on H-MFI zeolite by proximity of extra-framework aluminum oxide and Brønsted acid sites." Journal of Catalysis 370. PNNL-SA-154782. doi:10.1016/j.jcat.2019.01.006

Zhang Y., U. Bergmann, R.W. Schoenlein, M.H. Khalil, and N. Govind. 2019. "Double Core Hole Valence-to-Core X-ray Emission Spectroscopy: A Theoretical Exploration Using Time-Dependent Density Functional Theory." Journal of Chemical Physics 151, no. 14:Article Number 144114. PNNL-SA-143614. doi:10.1063/1.5111141

Zhang Y., Y. Peng, K. Li, S. Liu, J. Chen, J. Li, and F. Gao, et al. 2019. "Using Transient FTIR Spectroscopy to Probe Active Sites and Reaction Intermediates for Selective Catalytic Reduction of NO on Cu/SSZ-13 Catalysts." ACS Catalysis 9, no. 7:6137-6145. PNNL-SA-140065. doi:10.1021/acscatal.9b00759

Zheng J., J. Ye, M.A. Ortuno, J.L. Fulton, O.Y. Gutierrez-Tinoco, D.M. Camaioni, and R.K. Motkuri, et al. 2019. "Selective Methane Oxidation to Methanol on Cu-oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework." Journal of the American Chemical Society 141, no. 23:9292-9304. PNNL-SA-136642. doi:10.1021/jacs.9b02902

Zheng J., X. Yu, M. Nguyen, D.B. Lao, Y. Zhu, F. Wang, and D.J. Heldebrant. 2019. "Assessing the Impacts of Dynamic Soft-Template Innate to Switchable Ionic Liquids on Nanoparticulate Green Rust Crystalline Structures." Chemical Communications 55, no. 75:11239-11242. PNNL-SA-144215. doi:10.1039/C9CC04581C

Zhou T., E. Martinez Baez, G.K. Schenter, and A.E. Clark. 2019. "PageRank as a Collective Variable to Study Complex Chemical Transformations and Their Energy Landscapes." Journal of Chemical Physics 150, no. 13:Article No. 134102. PNNL-SA-132298. doi:10.1063/1.5082648

Zhou X., X. Xia, B.E. Smith, M.B. Lim, A.B. Bard, A. Pant, and P. Pauzauskie. 2019. "Interface-Dependent Radiative Lifetimes of Yb3+, Er3+ Co-doped Single NaYF4 Upconversion Nanowires." ACS Applied Materials & Interfaces 11, no. 25:22817-22823. PNNL-SA-147555. doi:10.1021/acsami.8b17271

Zhuang D., M. Riera, G.K. Schenter, J.L. Fulton, and F. Paesani. 2019. "Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution." Journal of Physical Chemistry Letters 10, no. 3:406-412. PNNL-SA-142910. doi:10.1021/acs.jpclett.8b03829

Zong M., X. Zhang, Y. Wang, X. Huang, J. Zhou, Z. Wang, and J.J. De Yoreo, et al. 2019. "Synthesis of 2D Hexagonal Hematite Nanosheets and the Crystal Growth Mechanism." Inorganic Chemistry 58, no. 24:16727-16735. PNNL-SA-148919. doi:10.1021/acs.inorgchem.9b02883

2018

Aalseth C.E., F. Acerbi, P. Agnes, I. Albuquerque, T.R. Alexander, A. Alici, and A. Alton, et al. 2018. "DarkSide-20k: A 20 tonne two-phase LAr TPC for direct dark matter detection at LNGS." European Physical Journal Plus 133, no. 3:Article No. 131. PNNL-SA-134133. doi:10.1140/epjp/i2018-11973-4

Aalseth C.E., N. Abgrall, E. Aguayo, S.I. Alvis, M. Amman, I.J. Arnquist, and F.T. Avignone, et al. 2018. "Search for Neutrinoless Double-ß Decay in 76Ge with the Majorana Demonstrator." Physical Review Letters 120, no. 13:Article No. 132502. PNNL-SA-130088. doi:10.1103/PhysRevLett.120.132502

Abellan P., P.Z. El-Khoury, and Q.M. Ramasse. 2018. "Mapping VIS-terahertz (=17 THz) surface plasmons sustained on native and chemically functionalized percolated gold thin films using EELS." Microscopy 67, no. 1:i30-i39. PNNL-SA-129245.

Abgrall N., I.J. Arnquist, F.T. Avignone, A.S. Barabash, F. Bertrand, A.W. Bradley, and V. Brudanin, et al. 2018. "The Processing of Enriched Germanium for the Majorana Demonstrator and R&D for a Next Generation Double-Beta Decay Experiment." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 877. PNNL-SA-123765. doi:10.1016/j.nima.2017.09.036

Ahn S., J.W. Grate, and E.F. Darve. 2018. "Investigating the Role of Non-Covalent Interactions in Conformation and Assembly of Triazine-Based Sequence-Defined Polymers." Journal of Chemical Physics 149, no. 7:072330. PNNL-SA-132292. doi:10.1063/1.5024552

Albuquerque G.H., K. Kim, J.I. Lopez, A. Devaraj, S. Manandhar, Y. Liu, and J. Guo, et al. 2018. "Multimodal characterization of solution-processed Cu3SbS4 absorbers for thin film solar cells." Journal of Materials Chemistry A 6, no. 18:8682-8692. PNNL-SA-136825. doi:10.1039/c8ta00001h

Allendorf M.D., Z. Hulvey, T. Gennett, A. Alauddin, S. Autrey, J. Camp, and E. Cho, et al. 2018. "An Assessment of Strategies for the Development of Solid-State adsorbents for Vehicular Hydrogen Storage." Energy and Environmental Science 11, no. 10:2784-2812. PNNL-SA-132915. doi:10.1039/c8ee01085d

Alvis S.I., I.J. Arnquist, F.T. Avignone, A. Barabash, C.J. Barton, F. Bertrand, and V. Brudanin, et al. 2018. "First Limit on the direct detection of Lightly Ionizing Particles for Electric Charge as Low as e/1000 with the MAJORANA DEMONSTRATOR." Physical Review Letters 120, no. 21:Article number 211804. PNNL-SA-132160. doi:10.1103/PhysRevLett.120.211804

Apra E., A. Bhattarai, K.T. Crampton, E.J. Bylaska, N. Govind, W.P. Hess, and P.Z. El-Khoury. 2018. "Time Domain Simulations of Single Molecule Raman Scattering." Journal of Physical Chemistry A 122, no. 37:7437-7442. PNNL-SA-135554. doi:10.1021/acs.jpca.8b05912

Arola D.D., S.C. Murcia Sanchez, M. Stossel, R. Pahuja, T.J. Linley, A. Devaraj, and M. Ramulu, et al. 2018. "The limiting layer of fish scales: structure and properties." Acta Biomaterialia 67. PNNL-SA-136535. doi:10.1016/j.actbio.2017.12.011

Aulin Y.V., A. Tuladhar, and E. Borguet. 2018. "Ultrabroadband Mid-Infrared Noncollinear Difference Frequency Generation in a Silver Thiogallate Crystal." Optics Letters 43, no. 18:4402-4405. PNNL-SA-137947. doi:10.1364/OL.43.004402

Bagus P.S., C.J. Nelin, M. Sassi, E.S. Ilton, and K.M. Rosso. 2018. "Consequences of Realistic Embedding for the L2,3 Edge XAS of a-Fe2O3." Physical Chemistry Chemical Physics. PCCP 20, no. 6:4396-4403. PNNL-SA-131666. doi:10.1039/c7cp06926j

Bagus P.S., E.S. Ilton, and C.J. Nelin. 2018. "Extracting Chemical Information from XPS Spectra: A Perspective." Catalysis Letters 148, no. 7:1785-1802. PNNL-SA-137833. doi:10.1007/s10562-018-2417-1

Banerjee D., C. Simon, S. Elsaidi, M. Haranczyk, and P.K. Thallapally. 2018. "Xenon Gas Separation and Storage using Metal-Organic Frameworks." Chem 4, no. 3:466-494. PNNL-SA-130555. doi:10.1016/j.chempr.2017.12.025

Banerjee D., X. Chen, S.S. Lobanov, A.M. Plonka, X. Chan, J.A. Daly, and T. Kim, et al. 2018. "Iodine Adsorption in Metal Organic Frameworks in Presence of Humidity." ACS Applied Materials & Interfaces 10, no. 13:10622-10626. PNNL-SA-130831. doi:10.1021/acsami.8b02651

Baylon R.A., J. Sun, L. Kovarik, M.H. Engelhard, H. Li, A.D. Winkelman, and K.J. Martin, et al. 2018. "Structural Identification of ZnxZryOz Catalysts for Cascade Aldolization and Self-Deoxygenation Reactions." Applied Catalysis. B, Environmental 234. PNNL-SA-134337. doi:10.1016/j.apcatb.2018.04.051

Beiswenger T.N., N.B. Gallagher, T.L. Myers, J.E. Szecsody, R.G. Tonkyn, Y. Su, and L.E. Sweet, et al. 2018. "Identification of Uranium Minerals in Natural U-Bearing Rocks Using Infrared Reflectance Spectroscopy." Applied Spectroscopy 72, no. 2:209-224. PNNL-SA-126896. doi:10.1177/0003702817743265

Bhattarai A., A.V. Krayev, A. Temiryazev, D. Evplov, K.T. Crampton, W.P. Hess, and P.Z. El-Khoury. 2018. "Tip-Enhanced Raman Scattering from Nanopatterned Graphene and Graphene Oxide." Nano Letters 18, no. 6:4029-4033. PNNL-SA-134494. doi:10.1021/acs.nanolett.8b01690

Bhattarai A., K.T. Crampton, A.G. Joly, L. Kovarik, W.P. Hess, and P.Z. El-Khoury. 2018. "Imaging the Optical Fields of Functionalized Silver Nanowires through Molecular TERS." The Journal of Physical Chemistry Letters 9, no. 24:7105-1709. PNNL-SA-139471. doi:10.1021/acs.jpclett.8b03324

Blake T.A., C.S. Brauer, and W.J. Bachmann. 2018. Chemical Conversion of Anhydrous Hydrogen Fluoride for Safe Disposal. PNNL-27584. Richland, WA: Pacific Northwest National Laboratory. Chemical Conversion of Anhydrous Hydrogen Fluoride for Safe Disposal

Blake T.A., T.J. Johnson, R.G. Tonkyn, B.M. Forland, T.L. Myers, C.S. Brauer, and Y. Su, et al. 2018. "Methods for Quantitative Infrared Directional-Hemispherical and Diffuse Reflectance Measurements Using an FTIR and a Commercial Integrating Sphere." Applied Optics 57, no. 3:432-446. PNNL-SA-128926. doi:10.1364/AO.57.000432

Bonneville A.H., R.T. Kouzes, J.A. Yamaoka, A. Lintereur, J. Flygare, G. Varner, and I. Mostafanezhad, et al. 2018. "Borehole muography of subsurface reservoirs." Philosophical Transactions of the Royal Society A. Mathematical, Physical & Engineering Sciences 377, no. 2137:Article No. 20180060. PNNL-SA-136280. doi:10.1098/rsta.2018.0060

Bower J.K., D. Barpaga, S. Prodinger, R. Krishna, H.T. Schaef, B.P. McGrail, and M.A. Derewinski, et al. 2018. "Dynamic adsorption of CO2/N2 on cation-exchanged chabazite SSZ-13: A breakthrough analysis." ACS Applied Materials & Interfaces 10, no. 17:14287-14291. PNNL-SA-133039. doi:10.1021/acsami.8b03848

Bray J.E., A. Hensley, G.B. Collinge, F. Che, Y. Wang, and J. Mcewen. 2018. "Modeling the adsorbate coverage distribution over a multi-faceted catalytic grain in the presence of an electric field: O/Fe from first principles." Catalysis Today 312. PNNL-SA-138082. doi:10.1016/j.cattod.2018.04.016

Bray J.E., G.B. Collinge, C. Stampfl, Y. Wang, and J. Mcewen. 2018. "Predicting the Electric Field Effect on the Lateral Interactions Between Adsorbates: O/Fe(100) from First Principles." Topics in Catalysis 61, no. 9-11:763-775. PNNL-SA-138003. doi:10.1007/s11244-018-0944-z

Buchko G.W., R.M. Jayasinha Arachchige, J. Tao, B.J. Tarasevich, and W.J. Shaw. 2018. "Identification of major matrix metalloproteinase-20 proteolytic processing products of murine amelogenin and tyrosine-rich amleogenin peptide using a nuclear magnetic resonance spectroscopy based method." Archives of Oral Biology 93. PNNL-SA-132678. doi:10.1016/j.archoralbio.2018.06.001

Bylaska E.J., and K.M. Rosso. 2018. "Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides." Journal of Chemical Theory and Computation 14, no. 8:4416-4426. PNNL-SA-130874. doi:10.1021/acs.jctc.7b01180

Cantu Cantu D., A.B. Padmaperuma, M. Nguyen, S.A. Akhade, Y. Yoon, Y. Wang, and M. Lee, et al. 2018. "A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes." ACS Catalysis 8, no. 8:7645-7658. PNNL-SA-132938. doi:10.1021/acscatal.8b00858

Chambers G.M., E.S. Wiedner, and R.M. Bullock. 2018. "H2 Oxidation Electrocatalysis Enabled by Metal-to-Metal Hydrogen Atom Transfer: A Homolytic Approach to a Heterolytic Reaction." Angewandte Chemie International Edition 57, no. 41:13523-13527. PNNL-SA-131196. doi:10.1002/anie.201807510

Chambers S.A., Y. Du, Z. Zhu, J. Wang, M.J. Wahila, L.J. Piper, and A. Prakash, et al. 2018. "Interconversion of intrinsic defects in SrTiO3(001)." Physical Review B 97, no. 24:245204. PNNL-SA-131613. doi:10.1103/PhysRevB.97.245204

Chang H., X. Lu, J.F. Bonnett, N.L. Canfield, K. Han, M.H. Engelhard, and K. Jung, et al. 2018. "Decorating ß"-alumina solid-state electrolyte with submicron Pb spherical particles for improving Na wettability at lower temperatues." Journal of Materials Chemistry A 6, no. 40:19703-19711. PNNL-SA-135511. doi:10.1039/C8TA06745G

Chen C. 2018. "Peptoid-based membrane-mimetic two dimensional nanomaterials." In Micro- and Nanotechnology Sensors, Systems, and Applications X, April 15-19, 2018,Orlando, Florida. Proceedings of the SPIE, edited by T George, AK Dutta and M Saif Islam, 10639, Aricle No. 106390X. Bellingham, Washington:SPIE. PNNL-SA-133246. doi:10.1117/12.2303685

Chen H., Z. Feng, W. Zhang, Y. Du, and G. Li. 2018. "Negative impact of surface Ti3+ defects on the photocatalytic hydrogen evolution activity of SrTiO3." Applied Physics Letters 112, no. 1:Article No. 013901. PNNL-SA-131501. doi:10.1063/1.5009321

Chen J.G., R.M. Crooks, L.C. Seefeldt, K.L. Bren, R.M. Bullock, M.Y. Darensbourg, and P.L. Holland, et al. 2018. "Beyond Fossil-Fuel-Driven Nitrogen Transformations." Science 360, no. 6391. PNNL-SA-130348. doi:10.1126/science.aar6611

Chen S., J. Zheng, D. Mei, K. Han, M.H. Engelhard, W. Zhao, and W. Xu, et al. 2018. "High-voltage lithium-metal batteries enabled by localized high-concentration electrolytes." Advanced Materials 30, no. 21:Article No. 1706102. PNNL-SA-126291. doi:10.1002/adma.201706102

Cheng Y., J. Tao, G. Zhu, J.A. Soltis, B.A. Legg, E. Nakouzi, and J.J. De Yoreo, et al. 2018. "Near Surface Nucleation and Particle Mediated Growth of Colloidal Au Nanocrystals." Nanoscale 10, no. 25:11907 - 11912. PNNL-SA-135333. doi:10.1039/c8nr03408g

Colburn H.A., S.A. Bryan, D.M. Camaioni, L.A. Mahoney, and S.R. Adami. 2018. Gas Generation Testing of Spherical Resorcinol-Formaldehyde (sRF) Resin. PNNL-26869 Rev. 0. Richland, WA: Pacific Northwest National Laboratory. Gas Generation Testing of Spherical Resorcinol-Formaldehyde (sRF) Resin

Cowles C.C., R.S. Behling, P. Baldez, M.J. Folsom, R.T. Kouzes, V.L. Kukharev, and A. Lintereur, et al. 2018. "Development of a Lithium Fluoride Zinc Sulfide Based Neutron Multiplicity Counter." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 887. PNNL-SA-123198. doi:10.1016/j.nima.2018.01.015

Cui W., P. Li, Z. Wang, S. Zheng, and Y. Zhang. 2018. "Adsorption study of selenium ions from aqueous solutions using MgO nanosheets synthesized by ultrasonic method." Journal of Hazardous Materials 341. PNNL-SA-128498. doi:10.1016/j.jhazmat.2017.07.073

Dagle V., M.D. Flake, T.L. Lemmon, J. Saavedra Lopez, L. Kovarik, and R.A. Dagle. 2018. "Effect of the SiO2 Support on the Catalytic Performance of Ag/ZrO2/SiO2 Catalysts for the Single-Bed Production of Butadiene from Ethanol." Applied Catalysis. B, Environmental 236. PNNL-SA-128543. doi:10.1016/j.apcatb.2018.05.055

Dahal A.P., R. Mu, I.V. Lyubinetsky, and Z. Dohnalek. 2018. "Hydrogen Adsorption and Reaction on RuO2(110)." Surface Science 677. PNNL-SA-131853. doi:10.1016/j.susc.2018.07.014

Dang L.X., and G.K. Schenter. 2018. "Rate Theory of Ion Pairing at the Water Liquid-Vapor Interface: A Case of Sodium Iodide." Journal of Chemical Physics 148, no. 22:222820. PNNL-SA-130944. doi:10.1063/1.5017874

De Vetter B.M., T.L. Myers, B.D. Cannon, N.K. Scharko, M.K. Kelly-Gorham, J.F. Corbey, and A.L. Schemer-Kohrn, et al. 2018. "Optical and Chemical Characterization of Uranium Dioxide (UO2) and Uraninite Mineral: Calculation of the Fundamental Optical Constants." Journal of Physical Chemistry A 122, no. 35:7062-7070. PNNL-SA-135514. doi:10.1021/acs.jpca.8b05943

Debehets J., P. Homm, J. Debehets, M. Menghini, S.A. Chambers, C. Marchiori, and M. Heyns, et al. 2018. "Detecting Fermi-level shifts by Auger electron spectroscopy in Si and GaAs." Applied Surface Science 440. PNNL-SA-130366. doi:10.1016/j.apsusc.2018.01.079

Delegard C.H., C.I. Pearce, M. Dembowski, M. Snyder, I.I. Leavy, S.R. Baum, and M.S. Fountain. 2018. Aluminum Hydroxide Solubility in Sodium Hydroxide Solutions Containing Nitrite/Nitrate of Relevance to Hanford Tank Waste. PNNL-27969. Richland, WA: Pacific Northwest National Laboratory. Aluminum Hydroxide Solubility in Sodium Hydroxide Solutions Containing Nitrite/Nitrate of Relevance to Hanford Tank Waste

Demirkanli D.I., M.J. Truex, J.E. Szecsody, M. Snyder, J.J. Moran, M.K. Nims, and A.R. Lawter, et al. 2018. Contaminant Attenuation and Transport Characterization of 200-DV-1 Operable Unit Sediment Samples from Boreholes C9497, C9498, C9603, C9488, and C9513. PNNL-27524. Richland, WA: Pacific Northwest National Laboratory.

Desai S., J. Ye, J. Zheng, M.S. Ferrandon, T.E. Webber, A.E. Platero-Prats, and J. Duan, et al. 2018. "Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semi-Hydrogenation to E-Alkenes." Journal of the American Chemical Society 140, no. 45:15309-15318. PNNL-SA-137231. doi:10.1021/jacs.8b08550

Devaraj A., and P. Eisenlohr. 2018. "Atom probe tomography and correlative microscopy: 3D nanoscale characterization of metals, minerals and materials." JOM. The Journal of the Minerals, Metals and Materials Society 70, no. 9:1723-1724. PNNL-SA-136981. doi:10.1007/s11837-018-3007-9

Devaraj A., D.E. Perea, J. Liu, L.M. Gordon, T.J. Prosa, P.A. Parikh, and D.R. Diercks, et al. 2018. "Three-dimensional nanoscale characterisation of materials by atom probe tomography." International Materials Reviews 63, no. 2:68-101. PNNL-SA-117399. doi:10.1080/09506608.2016.1270728

Devaraj A., E.J. Kautz, L. Kovarik, S. Jana, N.R. Overman, C.A. Lavender, and V.V. Joshi. 2018. "Phase transformation of metastable discontinuous precipitation products to equilibrium phases in U10Mo alloys." Scripta Materialia 156. PNNL-SA-134393. doi:10.1016/j.scriptamat.2018.07.010

Devaraj A., L. Kovarik, E.J. Kautz, B.W. Arey, S. Jana, C.A. Lavender, and V.V. Joshi. 2018. "Grain Boundary Engineering to Control the Discontinuous Precipitation in Multicomponent U10Mo Alloy." Acta Materialia 151. PNNL-SA-129167. doi:10.1016/j.actamat.2018.03.039

Devaraj A., Z. Xu, F. Abu-Farha, X. Sun, and L.G. Hector. 2018. "Nanoscale Solute Partitioning and Carbide Precipitation in a Multiphase TRIP Steel Analyzed by Atom Probe Tomography." JOM. The Journal of the Minerals, Metals and Materials Society 70, no. 9:1752-1757. PNNL-SA-132326. doi:10.1007/s11837-018-2974-1

Dong P., K. Han, J. Lee, X. Zhang, Y. Cha, and M. Song. 2018. "Controlled Synthesis of Sulfur-Rich Polymeric Selenium Sulfides as Promising Electrode Materials for Long-Life, High-Rate Lithium Metal Batteries." ACS Applied Materials & Interfaces 10, no. 35:29565-29573. PNNL-SA-138167. doi:10.1021/acsami.8b09062

Duan W., B. Li, D. Lu, X. Wei, Z. Nie, V. Murugesan, and J.P. Kizewski, et al. 2018. "Towards an All-Vanadium Redox Flow Battery with Higher Theoretical Volumetric Capacities by Utilizing the VO2+/V3+ Couple." Journal of Energy Chemistry 27, no. 5:1381-1385. PNNL-SA-127931. doi:10.1016/j.jechem.2018.05.020

Duignan T.T., M. Peng, A.V. Nguyen, X. Zhao, M.D. Baer, and C.J. Mundy. 2018. "Detecting the undetectable: The role of trace surfactant in the Jones-Ray effect." Journal of Chemical Physics 149, no. 19:194702. PNNL-SA-136999. doi:10.1063/1.5050421

Duignan T.T., M.D. Baer, and C.J. Mundy. 2018. "Understanding the Scale of the Single Ion Free Energy: A Critical Test of the Tetra-Phenyl Arsonium and Tetra-Phenyl Borate Assumption." Journal of Chemical Physics 148, no. 22:222819. PNNL-SA-132440. doi:10.1063/1.5020171

Dutta A., A.M. Appel, and W.J. Shaw. 2018. "Designing electrochemically reversible H2 oxidation/production catalysts." Nature Reviews Chemistry 2, no. 9:244-252. PNNL-SA-136318. doi:10.1038/s41570-018-0032-8

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Yan M., P. He, Y. Chen, S. Wang, Q. Wei, K. Zhao, and X. Xu, et al. 2018. "Water-lubricated intercalation in V2O5·nH2O for high-capacity and high-rate aqueous rechargeable zinc batteries." Advanced Materials 30, no. 1:1703725. PNNL-SA-129327. doi:10.1002/adma.201703725

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Yesiltepe Y., J. Nunez, S.M. Colby, D.G. Thomas, M.I. Borkum, P.N. Reardon, and N.M. Washton, et al. 2018. "An automated framework for NMR chemical shift calculations of small organic molecules." Journal of Cheminformatics 10. PNNL-SA-137588. doi:10.1186/s13321-018-0305-8

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Yu C., S.I. Alvis, I.J. Arnquist, F.T. Avignone, A.S. Barabash, C.J. Barton, and F. Bertrand, et al. 2018. "The Majorana Demonstrator Status and Initial Results." In 16th International Symposium on Capture-Gamma Ray Spectrum and Related Topics (CGS16). EPJ Web of Conferences, 178, Article No. 01006. Paris:EDP Sciences. PNNL-SA-133241. doi:10.1051/epjconf/201817801006

Yu X., J. Yao, D.B. Lao, D.J. Heldebrant, Z. Zhu, D. Malhotra, and M. Nguyen, et al. 2018. "Mesoscopic Structure Facilitates Rapid CO2 Transport and Reactivity in CO2 Capture Solvents." The Journal of Physical Chemistry Letters 9, no. 19:5765-5771. PNNL-SA-129707. doi:10.1021/acs.jpclett.8b02231

Yu Z., Y. Wang, S. Liu, Y. Yao, Z. Sun, X. Li, and Y. Liu, et al. 2018. "Aqueous Phase Hydrodeoxygenation of Phenol over Ni3P-CePO4 Catalysts." Industrial Engineering Chemistry Research 57, no. 31:10216-10225. PNNL-SA-135450. doi:10.1021/acs.iecr.8b01606

Yu Z., Y. Wang, Z. Sun, X. Li, A. Wang, D.M. Camaioni, and J.A. Lercher. 2018. "Ni3P as a high-performance catalytic phase for the hydrodeoxygenation of phenolic compounds." Green Chemistry 20, no. 3:609-619. PNNL-SA-136255. doi:10.1039/C7GC03262E

Yuan Q., X. Kong, G. Hou, L. Jiang, and X. Wang. 2018. "Photoelectron spectroscopic and computational study of [EDTA·M(III)]- complexes (M = H3, Al, Sc, V-Co)." Physical Chemistry Chemical Physics. PCCP 20, no. 29:19458-19469. PNNL-SA-132912. doi:10.1039/c8cp01548a

Yuan Q., Z. Yang, R. Li, W.J. Transue, Z. Li, L. Jiang, and N. Govind, et al. 2018. "Magnetic-bottle and velocity-map imaging photoelectron spectroscopy of APS- (A = C14H10 or anthracene): electron structure, spin-orbit coupling of APS·, and dipole-bound state of APS-." Chinese Journal of Chemical Physics 31, no. 4:463-470. PNNL-SA-135150. doi:10.1063/1674-0068/31/cjcp1805114

Zeng Z., V. Murugesan, K. Han, X. Jiang, Y. Cao, L. Xiao, and X. Ai, et al. 2018. "Non-flammable electrolytes with high salt-to-solvent ratios for Li-ion and Li-metal batteries." Nature Energy 3, no. 8:674-681. PNNL-SA-138577. doi:10.1038/s41560-018-0196-y

Zhang J.Y., W. Li, R.Z. Hoye, J.L. Macmanus-Driscoll, M. Budde, O. Bierwagen, and L. Wang, et al. 2018. "Electronic and transport properties of Li-doped NiO epitaxial thin films." Journal of Materials Chemistry C 6, no. 9:2275-2282. PNNL-SA-132898. doi:10.1039/c7tc05331b

Zhang K.H., G. Li, S.R. Spurgeon, L. Wang, P. Yan, Z. Wang, and M. Gu, et al. 2018. "Creation And Ordering Of Oxygen Vacancies At WO3-d And Perovskite Interfaces." Advanced Materials Interfaces 10, no. 20:17480-17486. PNNL-SA-110314. doi:10.1021/acsami.8b03278

Zhang K.L., G. Li, S.R. Spurgeon, L. Wang, P. Yan, Z. Wang, and M. Gu, et al. 2018. "Creation and Ordering of Oxygen Vacancies at WO3-d and Perovskite Interfaces." ACS Applied Materials & Interfaces 10, no. 20:17480-17486. PNNL-SA-132665. doi:10.1021/acsami.8b03278

Zhang X., P.I. Huestis, C.I. Pearce, J.Z. Hu, K. Page, L.M. Anovitz, and A. Aleksandrov, et al. 2018. "Boehmite and Gibbsite Nanoplates for the Synthesis of Advanced Alumina Products." ACS Applied Nano Materials 1, no. 12:7115-7128. PNNL-SA-139693. doi:10.1021/acsanm.8b01969

Zhang X., W. Cui, K. Page, C.I. Pearce, M.E. Bowden, T.R. Graham, and Z. Shen, et al. 2018. "Size and Morphology Controlled Synthesis of Boehmite Nanoplates and Crystal Growth Mechanisms." Crystal Growth & Design 18, no. 6:3596-3606. PNNL-SA-132799. doi:10.1021/acs.cgd.8b00394

Zheng J., D. Barpaga, O.Y. Gutierrez, N.D. Browning, B.L. Mehdi, O. Farha, and J.A. Lercher, et al. 2018. "Exceptional Fluorocarbon Uptake with Mesoporous Metal-Organic Frameworks for Adsorption-Based Cooling Systems." ACS Applied Energy Materials 1, no. 11:5853-5858. PNNL-SA-132663. doi:10.1021/acsaem.8b01282

Zheng J., W. Zhang, F. Wang, and X. Yu. 2018. "Enabling liquid solvent structure analysis using hard x-ray absorption spectroscopy with a transferrable microfluidic reactor." Journal of Physics: Condensed Matter 30, no. 18:Article No. 18LT01. PNNL-SA-131647. doi:10.1088/1361-648X/aab87f

Zhou J., Y. Zhao, J. Zhang, Y. Wang, O.Y. Gutierrez-Tinoco, S. Wang, and Z. Li, et al. 2018. "A Nitrogen-doped PtSn Nanocatalyst Supported on Hollow Silica Spheres for Acetic Acid Hydrogenation." Chemical Communications 54, no. 64:8818-8821. PNNL-SA-135317. doi:10.1039/C8CC03649G

Zhu C., Q. Shi, S. Fu, J. Song, D. Du, D. Su, and M.H. Engelhard, et al. 2018. "Core-Shell PdPb@Pd Aerogels with Multiply-Twinned Intermetallic Nanostructures: Facile Synthesis with Accelerated Gelation Kinetics and Their Enhanced Electrocatalytic Properties." Journal of Materials Chemistry A 6, no. 17:7517-7521. PNNL-SA-126185. doi:10.1039/c7ta11233e

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2017

Abellan P., T.H. Moser, I.T. Lucas, J.W. Grate, J.E. Evans, and N.D. Browning. 2017. "The Formation of Cerium (III) Hydroxide Nanoparticles by a Radiation Mediated Increase in Local pH." RSC Advances 7, no. 7:3831-3837. PNNL-SA-118826. doi:10.1039/c6ra27066b

Abgrall N., E. Aguayo, F.T. Avignone, A. Barabash, F. Bertrand, A.W. Bradley, and V. Brudanin, et al. 2017. "Muon Flux Measurements at the Davis campus of the Sanford Underground Research Facility with the Majorana Demonstrator veto system." Astroparticle Physics 93. PNNL-SA-107386. doi:10.1016/j.astropartphys.2017.01.013

Abgrall N., I.J. Arnquist, F.T. Avignone, A.S. Barabash, F. Bertrand, A.W. Bradley, and V. Brudanin, et al. 2017. "New Limits on Bosonic Dark Matter, Solar Axions, Pauli Exclusion Principle Violation, and Electron Decay from the MAJORANA DEMONSTRATOR." Physical Review Letters 118, no. 16:Article No. 161801. PNNL-SA-125678. doi:10.1103/PhysRevLett.118.161801

Abgrall N., I.J. Arnquist, F.T. Avignone, A.S. Barabash, F. Bertrand, M. Boswell, and A.W. Bradley, et al. 2017. "The Majorana Demonstrator Calibration System." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 872. PNNL-SA-123114. doi:10.1016/j.nima.2017.08.005

Adams B., E.V. Carino, J.G. Connell, K. Han, R. Cao, J. Chen, and J. Zheng, et al. 2017. "Long term stability of Li-S batteries using high concentration lithium nitrate electrolytes." Nano Energy 40. PNNL-SA-124786. doi:10.1016/j.nanoen.2017.09.015

Agrachev M., S. Antonello, T. Dainese, M. Ruzzi, A. Zoleo, E. Apra, and N. Govind, et al. 2017. "Magnetic Ordering in Gold Nanoclusters." ACS Omega 2, no. 6:2607-2617. PNNL-SA-125554. doi:10.1021/acsomega.7b00472

Ahn S., J.W. Grate, and E.F. Darve. 2017. "Efficiently Sampling Conformations and Pathways Using the Concurrent Adaptive Sampling (CAS) Algorithm." Journal of Chemical Physics 147, no. 7:Article No. 074115. PNNL-SA-125912. doi:10.1063/1.4999097

Arnquist I.J., E.W. Hoppe, M. Bliss, and J.W. Grate. 2017. "Mass Spectrometric Determination of Uranium and Thorium in High Radiopurity Polymers using Ultra Low Background Electroformed Copper Crucibles for Dry Ashing." Analytical Chemistry 89, no. 5:3101-3107. PNNL-SA-122983. doi:10.1021/acs.analchem.6b04854

Arsenault E.A., D.A. Obenchain, T.A. Blake, S.A. Cooke, and S.E. Novick. 2017. "A study of the Conformational Isomerism of -lodobutane by High Resolution Rotational Spectroscopy." Journal of Molecular Spectroscopy 335. PNNL-SA-123377. doi:10.1016/j.jms.2017.03.014

Bagus P.S., C.J. Nelin, and E.S. Ilton. 2017. "The Effect of Symmetry on the U L3 NEXAFS of Octahedral Coordinated Uranium(VI)." Journal of Chemical Physics 146, no. 11:Article No. 114703. PNNL-SA-123334. doi:10.1063/1.4978481

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Szecsody J.E., B.D. Lee, A.R. Lawter, N. Qafoku, C.T. Resch, S.R. Baum, and I.I. Leavy, et al. 2017. Effect of Co-Contaminants Uranium and Nitrate on Iodine Remediation. PNNL-26955. Richland, WA: Pacific Northwest National Laboratory. Effect of Co-Contaminants Uranium and Nitrate on Iodine Remediation

Toda Y., S. Ishiyama, E. Khutoryan, T. Idehara, S. Matsuishi, P.V. Sushko, and H. Hosono. 2017. "Rattling of Oxygen Ions in a Sub-NanometerSized Cage Converts Terahertz Radiation to Visible Light." Nano Letters 11, no. 12:12358-12364. PNNL-SA-124011. doi:10.1021/acsnano.7b06277

Tonkyn R.G., T.O. Danby, J.C. Birnbaum, M.S. Taubman, B.E. Bernacki, T.J. Johnson, and T.L. Myers. 2017. "Measurement of infrared refractive indices of organic and organophosphorous compounds for optical modeling." In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XVIII, April 9, 2017, Anaheim, California. Proceedings of the SPIE, edited by AW Fountain and JA Guicheteau, 10183, Article No. 1018306. Bellingham, Washington:SPIE. PNNL-SA-124964. doi:10.1117/12.2264384

Tratnyek P.G., E.J. Bylaska, and E.J. Weber. 2017. "In Silico Environmental Chemical Science: Properties and Processes From Statistical and Computational Modelling." Environmental Science Processes & Impacts 19, no. 3:188-202. PNNL-SA-126230. doi:10.1039/c7em00053g

Truex M.J., B.D. Lee, C.D. Johnson, N. Qafoku, J.E. Szecsody, J.E. Kyle, and M.M. Tfaily, et al. 2017. Conceptual Model of Iodine Behavior in the Subsurface at the Hanford Site. PNNL-24709 Rev. 2. Richland, WA: Pacific Northwest National Laboratory. Conceptual Model of Iodine Behavior in the Subsurface at the Hanford Site

Truex M.J., J.E. Szecsody, N. Qafoku, C.E. Strickland, J.J. Moran, B.D. Lee, and M. Snyder, et al. 2017. Contaminant Attenuation and Transport Characterization of 200-DV-1 Operable Unit Sediment Samples. PNNL-26208; RPT-DVZ-AFRI-037. Richland, WA: Pacific Northwest National Laboratory. Contaminant Attenuation and Transport Characterization of 200-DV-1 Operable Unit Sediment Samples

Tsarev S., R.N. Collins, E.S. Ilton, A. Fahy, and T.D. Waite. 2017. "The short-term reduction of uranium by nanoscale zero-valent iron (nZVI): role of oxide shell, reduction mechanism and the formation of U(V)-carbonate phases." Environmental Science: Nano 4, no. 6:1304-1313. PNNL-SA-123335. doi:10.1039/C7EN00024C

Varga T., T.C. Droubay, L. Kovarik, M.I. Nandasiri, V. Shutthanandan, D. Hu, and B. Kim, et al. 2017. "Coupled Lattice Polarization and Ferromagnetism in Multiferroic NiTiO3 Thin Films." ACS Applied Materials & Interfaces 9, no. 26:21879-21890. PNNL-SA-121771. doi:10.1021/acsami.7b04481

Vecharynski E., J. Brabec, M. Shao, N. Govind, and C. Yang. 2017. "Efficient Block Preconditioned Eigensolvers for Linear Response Time-dependent Density Functional Theory." Computer Physics Communications 221. PNNL-SA-114405. doi:10.1016/j.cpc.2017.07.017

Veghte D.P., S. China, J. Weiss, L. Kovarik, M.K. Gilles, and A. Laskin. 2017. "Optical Properties of Airborne Soil Organic Particles." ACS Earth and Space Chemistry 1, no. 8:511-521. PNNL-SA-127009. doi:10.1021/acsearthspacechem.7b00071

Vu L., N. Govind, and C. Yang. 2017. "A Fresh Math Perspective Opens New Possibilities for Computational Chemistry." LBNL News and Publications. PNNL-SA-126354.

Wan C., S. Xu, M.Y. Hu, R. Cao, J. Qian, Z. Qin, and J. Liu, et al. 2017. "Multinuclear NMR Study of the Solid Electrolyte Interface Formed in Lithium Metal Batteries." ACS Applied Materials & Interfaces 9, no. 17:14741-14748. PNNL-SA-122289. doi:10.1021/acsami.6b15383

Wang A., Y. Guo, F. Gao, and C. Peden. 2017. "Ambient-temperature NO oxidation over amorphous CrOx-ZrO2 mixed oxide catalysts: Significant promoting effect of ZrO2." Applied Catalysis B: Environmental 202. PNNL-SA-121999. doi:10.1016/j.apcatb.2016.02.045

Wang D., M.V. Sheridan, B. Shan, B.H. Farnum, S. Marquard, B.D. Sherman, and M.S. Eberhart, et al. 2017. "Layer-by-Layer Molecular Assemblies for Dye-Sensitized Photoelectrosynthesis Cells Prepared by Atomic Layer Deposition." Journal of the American Chemical Society 139, no. 41:14518-14525. PNNL-SA-125900. doi:10.1021/jacs.7b07216

Wang H., Q. Mu, R. Revia, K. Wang, X. Zhou, P. Pauzauskie, and S. Zhou, et al. 2017. "Chitosan-Gated Magnetic-Responsive Nanocarrier for Dual-Modal Optical Imaging, Switchable Drug Release, and Synergistic Therapy." Advanced Healthcare Materials 6, no. 6:Article No. 1601080. PNNL-SA-126395. doi:10.1002/adhm.201601080

Wang M., H. Shi, D.M. Camaioni, and J.A. Lercher. 2017. "Palladium-catalyzed Hydrolytic Cleavage of Aromatic C-O Bonds." Angewandte Chemie International Edition 56, no. 8:2110-2114. PNNL-SA-121664. doi:10.1002/anie.201611076

Wang X. 2017. "Cluster Model Studies of Anion and Molecular Specificities via Electrospray Ionization Photoelectron Spectroscopy." Journal of Physical Chemistry A 121, no. 7:1389-1401. PNNL-SA-121345. doi:10.1021/acs.jpca.6b09784

Wang X., H. Shi, and J. Szanyi. 2017. "Controlling Selectivities in CO2 Reduction through Mechanistic Understanding." Nature Communications 8. PNNL-SA-123127. doi:10.1038/s41467-017-00558-9

Wang Y., M.M. Zeinhom, M. Yang, R. Sun, S. Wang, J.N. Smith, and C. Timchalk, et al. 2017. "A 3D-Printed, Portable, Optical-Sensing Platform for Smartphones Capable of detecting the Herbicide 2,4-Dichlorophenoxyacetic Acid." Analytical Chemistry 89, no. 17:9339-9346. PNNL-SA-129156. doi:10.1021/acs.analchem.7b02139

Wang Y., Z. Li, M. Liu, D. Hu, Y. Lin, and J. Li. 2017. "Multiple-Targeted Graphene-based Nanocarrier for Intracellular Imaging of mRNAs." Analytica Chimica Acta 983. PNNL-SA-126440. doi:10.1016/j.aca.2017.07.017

Ward J.D., M.E. Bowden, C.T. Resch, G.C. Eiden, D. Pemmaraju, D. Prendergast, and A.M. Duffin. 2017. "Identifying Anthropogenic Uranium Compounds Using Soft X-Ray Near-Edge Absorption Spectroscopy." Spectrochimica Acta. Part B, Atomic Spectroscopy 127. PNNL-SA-115752. doi:10.1016/j.sab.2016.11.008

Weaver J.L., C.Z. Soderquist, N.M. Washton, A.S. Lipton, P.L. Gassman, W.W. Lukens, and A.A. Kruger, et al. 2017. "Chemical Trends in Solid Alkali Pertechnetates." Inorganic Chemistry 56, no. 5:2533-2544. PNNL-SA-121324. doi:10.1021/acs.inorgchem.6b02694

Wu T., X. Feng, S.K. Elsaidi, P.K. Thallapally, and M.A. Carreon. 2017. "Zeolitic Imidazolate Framework-8 (ZIF-8) Membranes for Kr/Xe Separation." Industrial Engineering Chemistry Research 56, no. 6:1682-1686. PNNL-SA-125555. doi:10.1021/acs.iecr.6b04868

Xiao X., M.Y. Hu, X. Zhang, and J.Z. Hu. 2017. "NMR-based Metabolomics Analysis of Liver from C57BL/6 Mouse Exposed to Ionizing Radiation." Radiation Research 188, no. 1:44-55. PNNL-SA-120056. doi:10.1667/RR14602.1

Xie W., Q. Feng, R. Srinivasan, A.J. Stevens, and N.D. Browning. 2017. "Acquisition of STEM Images by Adaptive Compressive Sensing." Microscopy and Microanalysis 23, no. S1:96-97. PNNL-SA-123983. doi:10.1017/S1431927617001167

Xiong H., S. Lin, J.G. Goetze, P. Pletcher, H. Guo, L. Kovarik, and K. Artyushkova, et al. 2017. "Thermally Stable and Regenerable Platinum-Tin Clusters for Propane Dehydrogenation Prepared by Atom Trapping on Ceria." Angewandte Chemie International Edition 56, no. 31:8986-8991. PNNL-SA-126830. doi:10.1002/anie.201701115

Xu C., M. Lee, Y. Wang, D. Cantu Cantu, J. Li, V. Glezakou, and R.J. Rousseau. 2017. "Structural Rearrangement of Au-Pd Nanoparticles Under Reactions Conditions: An Ab Initio Molecular Dynamics Study." ACS Nano 11, no. 2:1649-1658. PNNL-SA-122190. doi:10.1021/acsnano.6b07409

Xu K., P.R. Hrma, N.M. Washton, M.J. Schweiger, and A.A. Kruger. 2017. "Conversion of Nuclear Waste to Molten Glass: Formation of Porous Amorphous Alumina in a High-Al Melter Feed." Journal of Nuclear Materials 483. PNNL-SA-118421. doi:10.1016/j.jnucmat.2016.11.005

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

Xu Y., N.G. Petrik, R.S. Smith, B.D. Kay, and G.A. Kimmel. 2017. "Homogeneous Nucleation of Ice in Transiently-Heated, Supercooled Liquid Water Films." Journal of Physical Chemistry Letters 8, no. 23:5736-5743. PNNL-SA-129848. doi:10.1021/acs.jpclett.7b02685

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

Yuan C., R.S. Smith, and B.D. Kay. 2017. "Communication: Distinguishing between bulk and interface-enhanced crystallization in nanoscale films of amorphous solid water." Journal of Chemical Physics 146, no. 3:031102. PNNL-SA-122506. doi:10.1063/1.4974492

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 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

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

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., 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

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

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." 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.

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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

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Yu L., J. Smith, A. Laskin, K. George, C.N. Anastasio, J. Laskin, and A.M. Dillner, et al. 2016. "Molecular transformations of phenolic SOA during photochemical aging in the aqueous phase: competition among oligomerization, functionalization, and fragmentation." Atmospheric Chemistry and Physics 16, no. 7:4511-4527. PNNL-SA-114037. doi:10.5194/acp-16-4511-2016

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

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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

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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

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2015

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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

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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.

Boone E.J., A. Laskin, J. Laskin, C. Wirth, P.B. Shepson, B.H. Stirm, and K.A. Pratt. 2015. "Aqueous Processing of Atmospheric Organic Particles in Cloud Water Collected via Aircraft Sampling." Environmental Science & Technology 49, no. 14:8523-8530. PNNL-SA-109201. doi:10.1021/acs.est.5b01639

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

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2014

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Abellan Baeza P., T.J. Woehl, L.R. Parent, N.D. Browning, J.E. Evans, and I. Arslan. 2014. "Factors influencing quantitative liquid (scanning) transmission electron microscopy." Chemical Communications 50, no. 38:4873-80. PNNL-SA-99641. doi:10.1039/c3cc48479c

Abgrall N., E. Aguayo, F.T. Avignone, A. Barabash, F. Bertrand, M. Boswell, and M. Boswell, et al. 2014. "The MAJORANA DEMONSTRATOR Neutrinoless Double-Beta Decay Experiment." Advances in High Energy Physics 2014. PNNL-SA-101090. doi:10.1155/2014/365432

Adams B.D., R. Black, C. Radtke, Z. Williams, B.L. Mehdi, N.D. Browning, and L.F. Nazar. 2014. "The Importance of Nanometric Passivating Films on Cathodes forLi - Air Batteries." ACS Nano 8, no. 12:124831-12493. PNNL-SA-108401. doi:10.1021/nn505337p

Aguayo E., R.T. Kouzes, and E.R. Siciliano. 2014. "Neutron Spallation Measurements And Impacts On Low Background Experiments." Physical Review. C, Nuclear Physics 90, no. 3:Article No. 034607. PNNL-SA-101429. doi:10.1103/PhysRevC.90.034607

Akagi S., I.R. Burling, A. Mendoza, T.J. Johnson, M. Cameron, D. Griffith, and D. Griffith, et al. 2014. "Field measurements of trace gases emitted by prescribed fires in southeastern U.S. pine forests using an open-path FTIR system." Atmospheric Chemistry and Physics 14, no. 1:199-215. PNNL-SA-94286. doi:10.5194/acp-14-199-2014

Akagi S., R.J. Yokelson, I.R. Burling, D. Weise, J. Reardon, S. Urbanski, and T.J. Johnson. 2014. "First Look at Smoke Emissions from Prescribed Burns in Long-unburned Longleaf Pine Forests." In Proceedings of 4th Fire Behavior and Fuels Conference, February 18-22, 2013, Raleigh, North Carolina and July 1-4, 2013, St. Petersburg, Russia, edited by DD Wade and RL Fox, 23-25. Missoula, Montana:International Association of Wildland Fire. PNNL-SA-98297.

Akula M., P.Z. El-Khoury, A. Nag, and A. Bhattacharya. 2014. "Selective Zn2+ sensing using a modified bipyridine complex." RSC Advances 4, no. 49:25605-25608. PNNL-SA-100766. doi:10.1039/C4RA00922C

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Amonette J.E., T.A. Johnson, C.F. Spencer, L. Zhong, J.E. Szecsody, and V.R. Vermeul. 2014. "Geochemical Monitoring Considerations for the FutureGen 2.0 Project." Energy Procedia 63. PNWD-SA-10397. doi:10.1016/j.egypro.2014.11.441

Andersen A., S.M. Kathmann, M.A. Lilga, K.O. Albrecht, R.T. Hallen, and D. Mei. 2014. "Effects of Potassium Doping on CO Hydrogenation Over MoS2 Catalysts: A First-Principles Investigation." Catalysis Communications 52. PNNL-SA-93304. doi:10.1016/j.catcom.2014.02.011

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Apra E., M. Klemm, and K. Kowalski. 2014. "Efficient Implementation of Many-body Quantum Chemical Methods on the Intel Xeon Phi Coprocessor." In International Conference for High Performance Computing, Networking, Storage and Analysis (SC14), November 16-21, 2014, New Orleans, Louisiana, 674-684. Piscataway, New Jersey:IEEE. PNNL-SA-102322. doi:10.1109/SC.2014.60

Bacon D.H., R. Ramanathan, H.T. Schaef, and B.P. McGrail. 2014. "Simulating Geologic Co-sequestration of Carbon Dioxide and Hydrogen Sulfide in a Basalt Formation." International Journal of Greenhouse Gas Control 21. PNNL-SA-97883. doi:10.1016/j.ijggc.2013.12.012

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Bays J.T., N. Priyadarshani, M.S. Jeletic, E. Hulley, D.L. Miller, J.C. Linehan, and W.J. Shaw. 2014. "The Influence of the Second and Outer Coordination Spheres on Rh(diphosphine)2 CO2 Hydrogenation Catalysts." ACS Catalysis 4, no. 10:3663-3670. PNNL-SA-103717. doi:10.1021/cs5009199

Berardo E., H. Hu, H.J. van Dam, S.A. Shevlin, S.M. Woodley, K. Kowalski, and M.A. Zwijnenburg. 2014. "Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT." Journal of Chemical Theory and Computation 10, no. 12:5538-5548. PNNL-SA-105025. doi:10.1021/ct500787x

Berardo E., H. Hu, S.A. Shevlin, S.M. Woodley, K. Kowalski, and M.A. Zwijnenburg. 2014. "Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description." Journal of Chemical Theory and Computation 10, no. 3:1189-1199. PNNL-SA-99856. doi:10.1021/ct4010273

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Vasdekis A.E., M.J. Wilkins, J.W. Grate, R.T. Kelly, A. Konopka, S.S. Xantheas, and M.T. Chang. 2014. "Solvent Immersion Imprint Lithography." Lab on a Chip 14, no. 12:2072-2080. PNNL-SA-95141. doi:10.1039/C4LC00226A

Vermeul V.R., C.E. Strickland, P.D. Thorne, B.N. Bjornstad, R.D. Mackley, M.E. Kelley, and E.C. Sullivan, et al. 2014. "FutureGen 2.0 Monitoring Program: An Overview of the Monitoring Approach and Technologies Selected for Implementation." Energy Procedia 63. PNWD-SA-10395. doi:10.1016/j.egypro.2014.11.438

Vijayakumar M., B. Schwenzer, V. Shutthanandan, J.Z. Hu, J. Liu, and I.A. Aksay. 2014. "Elucidating graphene - Ionic Liquid interfacial region: a combined experimental and computational study." Nano Energy 3. PNNL-SA-87010. doi:10.1016/j.nanoen.2012.09.014

Vijayakumar M., N. Govind, E.D. Walter, S.D. Burton, A.K. Shukla, A. Devaraj, and J. Xiao, et al. 2014. "Molecular Structure and Stability of Dissolved Lithium Polysulfide Species." Physical Chemistry Chemical Physics. PCCP 16, no. 22:10923-10932. PNNL-SA-99942. doi:10.1039/c4cp00889H

Vjunov A., J.L. Fulton, T. Huthwelker, S. Pin, D. Mei, G.K. Schenter, and N. Govind, et al. 2014. "Quantitatively Probing the Al Distribution in Zeolites." Journal of the American Chemical Society 136, no. 23:8296-8306. PNNL-SA-100687. doi:10.1021/ja501361v

Vjunov A., M.Y. Hu, J. Feng, D.M. Camaioni, D. Mei, J.Z. Hu, and C. Zhao, et al. 2014. "Following Solid-Acid-Catalyzed Reactions by MAS NMR Spectroscopy in Liquid Phase -Zeolite-Catalyzed Conversion of Cyclohexanol in Water." Angewandte Chemie International Edition 53, no. 2:479-482. PNNL-SA-96916. doi:10.1002/anie.201306673

Wang D., F. Gao, C.H. Peden, J. Li, K. Kamasamudram, and W.S. Epling. 2014. "Selective catalytic reduction of NOx with NH3 over a Cu-SSZ-13 catalyst prepared by a solid state ion exchange method." ChemCatChem 6, no. 6:1579-1583. PNNL-SA-100650. doi:10.1002/cctc.201402010

Wang D., S.L. Capehart, S. Pal, M. Liu, L. Zhang, P.J. Schuck, and Y. Liu, et al. 2014. "Hierarchical Assembly of Plasmonic Nanostructures using Virus Capsid Scaffolds and DNA Origami Tiles." ACS Nano 8, no. 8:7896-7904. PNNL-SA-101627. doi:10.1021/nn5015819

Wang D., S.L. Capehart, S. Pal, M. Liu, L. Zhang, P.J. Schuck, and Y. Liu, et al. 2014. "Hierarchical Assembly of Plasmonic Nanostructures using Virus Capsid Scaffolds on DNA Origami Tiles." ACS Nano 8, no. 8:7896-7904. PNNL-SA-98070. doi:10.1021/nn5015819

Wang H., S. Li, Y. Si, Z. Sun, S. Li, and Y. Lin. 2014. "Recyclable enzyme mimic of cubic Fe3O4 nanoparticles loaded on graphene oxide-dispersed carbon nanotubes with enhanced peroxidase-like catalysis and electrocatalysis." Journal of Materials Chemistry B 2, no. 28:4442-4448. PNNL-SA-106656. doi:10.1039/c4tb00541d

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 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

Wei X., W. Xu, M. Vijayakumar, L. Cosimbescu, T.L. Liu, V.L. Sprenkle, and W. Wang. 2014. "TEMPO-based Catholyte for High Energy Density Nonaqueous Redox Flow Batteries." Advanced Materials 26, no. 45:7649-7653. PNNL-SA-105126. doi:10.1002/adma.201403746

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

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

Yu L., J. Smith, A. Laskin, C.N. Anastasio, J. Laskin, and Q. Zhang. 2014. "Chemical characterization of SOA formed from aqueous-phase reactions of phenols with the triplet excited state of carbonyl and hydroxyl radical." Atmospheric Chemistry and Physics 14, no. 24:13801-13816. PNNL-SA-104806. doi:10.5194/acp-14-13801-2014

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." 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., B.J. Finlayson-Pitts, H.C. Allen, A.K. Bertram, V.H. Grassian, S.T. Martin, and S.T. Martin, et al. 2013. EMSL Science Theme Advisory Panel Workshop - Atmospheric Aerosol Chemistry, Climate Change, and Air Quality. PNNL-22607. Richland, WA: Pacific Northwest National Laboratory. EMSL Science Theme Advisory Panel Workshop - Atmospheric Aerosol Chemistry, Climate Change, and Air Quality

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 and Technology A--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, Condensed Matter and Materials Physics 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

Bzdek B.R., J.W. Depalma, D.P. Ridge, J. Laskin, and M.V. Johnston. 2013. "Fragmentation Energetics of Clusters Relevant to Atmospheric New Particle Formation." Journal of the American Chemical Society 135, no. 8:3276-3285. PNNL-SA-92752. doi:10.1021/ja3124509

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

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Welch D.A., R. Faller, J.E. Evans, and N.D. Browning. 2013. "Simulating realistic imaging conditions for in situ liquid microscopy." Ultramicroscopy 135. PNNL-SA-93512. doi:10.1016/j.ultramic.2013.05.010

Wen H., G. Hou, S.M. Kathmann, M. Valiev, and X.B. Wang. 2013. "Communication: Solute Anisotropy Effects in Hydrated Anion and Neutral Clusters." Journal of Chemical Physics 138, no. 3:Article No. 031101. PNNL-SA-91019. doi:10.1063/1.4776766

White G.F., Z. Shi, L. Shi, Z. Wang, A. Dohnalkova, M.J. Marshall, and J.K. Fredrickson, et al. 2013. "Rapid electron exchange between surface-exposed bacterial cytochromes and Fe(III) minerals." Proceedings of the National Academy of Sciences of the United States of America 110, no. 16:6346-6351. PNNL-SA-94506. doi:10.1073/pnas.1220074110

Wiedner E.S., A.M. Appel, D.L. DuBois, and R.M. Bullock. 2013. "Thermochemical and Mechanistic Studies of Electrocatalytic Hydrogen Production by Cobalt Complexes Containing Pendant Amines." Inorganic Chemistry 52, no. 24:14391-14403. PNNL-SA-98467. doi:10.1021/ic4025475

Wiedner E.S., J.A. Roberts, W.G. Dougherty, W.S. Kassel, D.L. DuBois, and R.M. Bullock. 2013. "Synthesis and Electrochemical Studies of Cobalt(III) Monohydride Complexes Containing Pendant Amines." Inorganic Chemistry 52, no. 17:9975-9988. PNNL-SA-95739. doi:10.1021/ic401232g

Wiese S., U.J. Kilgore, M. Ho, S. Raugei, D.L. DuBois, R.M. Bullock, and M.L. Helm. 2013. "Hydrogen Production using Nickel Electrocatalysts with Pendant Amines: Ligand Effects on Rates and Overpotentials." ACS Catalysis 3, no. 11:2527-2535. PNNL-SA-95190. doi:10.1021/cs400638f

Williams R., J. Grim, Q. Li, K.B. Ucer, G.A. Bizarri, S.N. Kerisit, and F. Gao, et al. 2013. "Experimental and computational results on exciton/free-carrier ratio, hot/thermalized carrier diffusion, and linear/nonlinear rate constants affecting scintillator proportionality." In Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XV, August 25, 2013, San Diego, California. Proceedings of the SPIE, edited by M Fiederle, et al, 8852, Paper No. 88520J. Bellingham, Washington:SPIE. PNNL-SA-99335. doi:10.1117/12.2027716

Williams S.D., T.J. Johnson, S.W. Sharpe, V. Yavelak, R.P. Oats, and C.S. Brauer. 2013. "Quantitative Vapor-phase IR Intensities and DFT Computations to Predict Absolute IR Spectra based on Molecular Structure: I. Alkanes." Journal of Quantitative Spectroscopy and Radiative Transfer 129. PNNL-SA-93165. doi:10.1016/j.jqsrt.2013.07.005

Woehl T.J., K.L. Jungjohann, J.E. Evans, I. Arslan, W.D. Ristenpart, and N.D. Browning. 2013. "Experimental procedures to mitigate electron beam induced artifacts during in situ fluid imaging of nanomaterials." Ultramicroscopy 127. PNNL-SA-85659. doi:10.1016/j.ultramic.2012.07.018

Wright C.R., J. Holmes, J.W. Nibler, K. Hedberg, J.D. White, L. Hedberg, and A. Weber, et al. 2013. "High-Resolution Infrared and Electron-Diffraction Studies of Trimethylenecyclopropane ([3]-Radialene)." Journal of Physical Chemistry A 117, no. 19:4035-4043. PNNL-SA-95554. doi:10.1021/jp401813t

Xia Y., K. Zhu, T.C. Kaspar, Y. Du, B. Birmingham, K.T. Park, and Z. Zhang. 2013. "Atomic Structure of the Anatase TiO2(001) Surface." Journal of Physical Chemistry Letters 4, no. 17:2958-2963. PNNL-SA-96795. doi:10.1021/jz401284u

Xie Z., Y. Xu, G. Liu, Q. Liu, J. Zhu, C. Tu, and J.E. Amonette, et al. 2013. "Impact of biochar application on nitrogen nutrition of rice, greenhouse-gas emissions and soil organic carbon dynamics in two paddy soils of China." Plant and Soil 370, no. 1-2:527-540. PNNL-SA-92744. doi:10.1007/s11104-013-1636-x

Xu Z., D. Li, W. Xu, A. Devaraj, R.J. Colby, and S. Thevuthasan. 2013. "A Level Set Evaporation Model for Heterogeneous Atom Probe Tip." In Proceedings of Microscopy & Microanalysis 2013, August 4-8, 2013, Indianapolis, Indiana, 19, 934-935. Cambridge:Cambridge University Press. PNNL-SA-94999. doi:10.1017/S1431927613006661

Xu Z., D. Li, W. Xu, A. Devaraj, R.J. Colby, and S. Thevuthasan. 2013. "A Level Set Evaporation Model for Heterogeneous Atom Probe Tip." In Proceedings of Microscopy & Microanalysis 2013, 19, 934-935. Cambridge:Cambridge University Press. PNNL-SA-93961. doi:10.1017/S1431927613006661

Yang F., D.R. Coughlin, P.J. Phillips, L. Yang, A. Devaraj, L. Kovarik, and R.D. Noebe, et al. 2013. "Structure Analysis of a Precipitate Phase in an Ni-Rich High Temperature NiTiHf Shape Memory Alloy." Acta Materialia 61, no. 9:3335-3346. PNNL-SA-91683. doi:10.1016/j.actamat.2013.02.023

Yang H., H.S. Lee, M.C. Sarahan, Y. Sato, M. Chi, P. Moeck, and Y. Ikuhara, et al. 2013. "Quantifying stoichiometry-induced variations in structure and energy of a SrTiO3 symmetric S13 {510}/<100?>?grain boundary." Philosophical Magazine A 93, no. 10-12:1219-1229. PNNL-SA-97125. doi:10.1080/14786435.2012.746479

Yang J.Y., S.E. Smith, T.L. Liu, W.G. Dougherty, W.A. Hoffert, W.S. Kassel, and M. Rakowski DuBois, et al. 2013. "Two Pathways for Electrocatalytic Oxidation of Hydrogen by a Nickel Bis(diphosphine) Complex with Pendant Amines in the Second Coordination Sphere." Journal of the American Chemical Society 135, no. 26:9700-9712. PNNL-SA-92342. doi:10.1021/ja400705a

Yang L., D. Tunega, L. Xu, N. Govind, R. Sun, R. Taylor, and H. Lischka, et al. 2013. "Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2 (110) Intermolecular Interaction." Journal of Physical Chemistry C 117, no. 34:17613-17622. PNNL-SA-87274. doi:10.1021/jp404898v

Yokelson R.J., I.R. Burling, J. Gilman, C. Warneke, C.E. Stockwell, J.A. de Gouw, and S. Akagi, et al. 2013. "Coupling field and laboratory measurements to estimate the emission factors of identified and unidentified trace gases for prescribed fires." Atmospheric Chemistry and Physics 13, no. 1:89-116. PNNL-SA-89044. doi:10.5194/acp-13-89-2013

Zachara J.M., E.S. Ilton, and C. Liu. 2013. "Reactive Transport of the Uranyl Ion in Soils, Sediments, and Groundwater Systems." In Uranium - Cradle to Grave. Short Course Series, edited by PC Burns and GE Sigmon. 255-299. Quebec, :Mineralogical Association of Canada. PNNL-SA-94443.

Zhang J., D. Hrovat, Z. Sun, X. Bao, W. Borden, and X.B. Wang. 2013. "The Ground State of (CS)4 Is Different from that of (CO)4: An Experimental Test of a Computational Prediction by Negative Ion Photoelectron Spectroscopy." Journal of Physical Chemistry A 117, no. 33:7841-7846. PNNL-SA-96467. doi:10.1021/jp406160d

Zhang S., Y. Shao, G. Yin, and Y. Lin. 2013. "Recent Progress in Nanostructured Electrocatalysts for PEM Fuel Cells." Journal of Materials Chemistry A 1, no. 15:4631-4641. PNNL-SA-93417. doi:10.1039/C3TA01161E

Zhang W., X. Ge, Y. Tang, D. Du, D. Liu, and Y. Lin. 2013. "Nanoparticle-Based Immunochromatographic Test Strip with Fluorescent Detector for Quantification of Phosphorylated Acetycholinesterase: An Exposure Biomarker of Organophosphorous Agents." Analyst 138, no. 18:5431-5436. PNNL-SA-96290. doi:10.1039/c3an00621b

Zhang W., Y. Tang, D. Du, J.N. Smith, C. Timchalk, D. Liu, and Y. Lin. 2013. "Direct analysis of trichloropyridinol in human saliva using an Au nanoparticles-based immunochromatographic test strip for biomonitoring of exposure to chlorpyrifos." Talanta 114. PNWD-SA-10139. doi:10.1016/j.talanta.2013.06.012

Zhang X., H. Wang, C. Yang, D. Du, and Y. Lin. 2013. "Preparation, characterization of Fe3O4 at TiO2 magnetic nanoparticles and their application for immunoassay of biomarker of exposure to organophosphorus pesticides." Biosensors and Bioelectronics 41. PNNL-SA-92347. doi:10.1016/j.bios.2012.09.047

Zhao J., M. Liu, Y. Zhang, H. Li, Y. Lin, and S. Yao. 2013. "Apoferritin Protein Nanoparticles Dually labeled with Aptamer and Horseradish Peroxidase as a Sensing Probe for Thrombin Detection." Analytica Chimica Acta 759. PNNL-SA-92301. doi:10.1016/j.aca.2012.10.041

Zhao Y., W. Zhang, Y. Lin, and D. Du. 2013. "The Vital Function of Fe3O4@Au nanocomposites for Hydrolase Biosensor Design and Its Application in Detection of Methyl Parathion." Nanoscale 5, no. 3:1121-1126. PNNL-SA-92348. doi:10.1039/C2NR33107A

Zhu H., J. Kwak, C.H. Peden, and J. Szanyi. 2013. "In situ DRIFTS-MS studies on the oxidation of adsorbed NH3 by NOx over a Cu-SSZ-13 zeolite." Catalysis Today 205. PNNL-SA-88850. doi:10.1016/j.cattod.2012.08.043

2012

Aguayo Navarrete E., R.T. Kouzes, J.L. Orrell, D.J. Reid, and J.E. Fast. 2012. Optimization of the Transport Shield for Neutrinoless Double Beta-decay Enriched Germanium. PNNL-21302. Richland, WA: Pacific Northwest National Laboratory. Optimization of the Transport Shield for Neutrinoless Double Beta-decay Enriched Germanium

Aguayo Navarrete E., R.T. Kouzes, J.L. Orrell, T.J. Berguson, and A.T. Greene. 2012. Estimation of Cosmic Induced Contamination in Ultra-low Background Detector Materials. PNNL-21696. Richland, WA: Pacific Northwest National Laboratory. Estimation of Cosmic Induced Contamination in Ultra-low Background Detector Materials

Aguiar J., Q.M. Ramasse, M.D. Asta, and N.D. Browning. 2012. "Investigating the electronic structure of fluorite-structured oxide compounds: comparison of experimental EELS with first principles calculations." Journal of Physics: Condensed Matter 24, no. 29:295503. PNNL-SA-91662. doi:10.1088/0953-8984/24/29/295503

Aijaz A., A.J. Karkamkar, Y. Choi, N. Tsumori, E. Ronnebro, T. Autrey, and H. Shioyama, et al. 2012. "Immobilizing Highly Catalytically Active Pt Nanoparticles inside the Pores of Metal-Organic Framework: A Double Solvents Approach." Journal of the American Chemical Society 134, no. 34:13926-13929. PNNL-SA-87806. doi:10.1021/ja3043905

Alvine K.J., M. Vijayakumar, M.E. Bowden, A.L. Schemer-Kohrn, and S.G. Pitman. 2012. "Hydrogen diffusion in Lead Zirconate Titanate and Barium Titanate." Journal of Applied Physics 112, no. 4:Article No. 043511. PNNL-SA-82843. doi:10.1063/1.4748283

Amonette J.E., P.M. Jeffers, O. Qafoku, C.K. Russell, D.R. Humphrys, T.W. Wietsma, and M.J. Truex. 2012. Abiotic degradation rates for carbon tetrachloride and chloroform: Final report. PNNL-22062; RPT-DVZ-AFRI-012. Richland, WA: Pacific Northwest National Laboratory. Abiotic degradation rates for carbon tetrachloride and chloroform: Final report.

Andersen A., S.M. Kathmann, M.A. Lilga, K.O. Albrecht, R.T. Hallen, and D. Mei. 2012. "First-principles characterization of potassium intercalation in the hexagonal 2H-MoS2." Journal of Physical Chemistry C 116, no. 2:1826-1832. PNNL-SA-81153. doi:10.1021/jp206555b

Aryal U.K., C.T. Lin, J. Kim, T.H. Heibeck, J. Wang, W. Qian, and Y. Lin. 2012. "Identification of phosphorylated butyrylcholinesterase in human plasma using immunoaffinity purification and mass spectrometry." Analytica Chimica Acta 723. PNNL-SA-83170.

Atta-Fynn R., D.F. Johnson, E.J. Bylaska, E.S. Ilton, G.K. Schenter, and W.A. De Jong. 2012. "Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations." Inorganic Chemistry 51, no. 5:3016-3024. PNNL-SA-83752. doi:10.1021/ic202338z

Atta-Fynn R., E.J. Bylaska, and W.A. De Jong. 2012. "Free energies and mechanisms of water exchange around Uranyl from first principles molecular dynamics." In 2011 Materials Research Society Fall Meeting - Symposium A - Material Challenges in Current and Future Nuclear Technologies, 1383, mrsf11-1383-a07-06. Cambridge:Cambridge University Press. PNNL-SA-84308. doi:10.1557/opl.2012.181

Baer M.D., A.C. Stern, Y. Levin, D.J. Tobias, and C.J. Mundy. 2012. "Electrochemical Surface Potential due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface." The Journal of Physical Chemistry Letters 3, no. 11:1565-1570. PNNL-SA-85917. doi:10.1021/jz300302t

Bagus P.S., E.S. Ilton, R.L. Martin, H.A. Jensen, and S. Knecht. 2012. "Spin-Orbit Coupling in Actinide Cations." Chemical Physics Letters 546. PNNL-SA-91843. doi:10.1016/j.cplett.2012.07.035

Balko B.A., S.A. Bosse, A.E. Cade, E.F. Jones-Landry, J.E. Amonette, and J.L. Daschbach. 2012. "THE EFFECT OF SMECTITE ON THE CORROSION OF IRON METAL." Clays and Clay Minerals 60, no. 2:136-152. PNNL-SA-84306.

Bateman A.P., J. Laskin, A. Laskin, and S. Nizkorodov. 2012. "Applications of High-Resolution Electrospray Ionization Mass Spectrometry to Measurements of Average Oxygen to Carbon Ratios in Secondary Organic Aerosols." Environmental Science & Technology 46, no. 15:8315-8324. PNNL-SA-89371. doi:10.1021/es3017254

Beletskiy E.V., J.C. Schmidt, X.B. Wang, and S.R. Kass. 2012. "Three Hydrogen Bond Donor Catalysts: Oxyanion Hole Mimics and Transition State Analogues." Journal of the American Chemical Society 134, no. 45:18534-18537. PNNL-SA-88858. doi:10.1021/ja3085862

Benavidez A.D., L. Kovarik, A. Genc, N. Agrawal, E.M. Larsson, T.W. Hansen, and A.M. Karim, et al. 2012. "Environmental Transmission Electron Microscopy Study of the Origins of Anomalous Particle Size Distributions in Supported Metal Catalysts." ACS Catalysis 2, no. 11:2349-2356. PNNL-SA-89922. doi:10.1021/cs3005117

Bhaskaran-Nair K., and K. Kowalski. 2012. "Note: Excited State Studies of Ozone using State-Specific Multireference Coupled Cluster Methods." Journal of Chemical Physics 137, no. 21:Article No. 216101. PNNL-SA-90742. doi:10.1063/1.4769775

Bhaskaran-Nair K., J. Brabec, E. Apra, H.J. van Dam, J. Pittner, and K. Kowalski. 2012. "Implementation of the multireference Brillouin-Wigner and Mukherjee’s coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism." Journal of Chemical Physics 137, no. 9:094112-1 to 094112-12. PNNL-SA-88195. doi:10.1063/1.4747698

Brabec J., H.J. van Dam, J. Pittner, and K. Kowalski. 2012. "Universal state-selective corrections to multireference coupled-cluster theories with single and double excitations." Journal of Chemical Physics 136, no. 12:Article No. 124102. PNNL-SA-83264. doi:10.1063/1.3692969

Brabec J., J. Pittner, H.J. van Dam, E. Apra, and K. Kowalski. 2012. "Parallel implementation of multireference coupled-cluster theories based on the reference-level parallelism." Journal of Chemical Theory and Computation 8, no. 2:487-497. PNNL-SA-84133.

Brabec J., K. Bhaskaran-Nair, K. Kowalski, J. Pittner, and H.J. van Dam. 2012. "Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes." Chemical Physics Letters 542. PNNL-SA-85744. doi:10.1016/j.cplett.2012.05.064

Brabec J., K. Bhaskaran-Nair, N. Govind, J. Pittner, and K. Kowalski. 2012. "Communication: Application of state-specific multireference coupled cluster methods to core-level excitations." Journal of Chemical Physics 137, no. 17:Article No.171101. PNNL-SA-90515. doi:10.1063/1.4764355

Brandes M.C., L. Kovarik, M.K. Miller, and M.J. Mills. 2012. "Morphology, structure, and chemistry of nanoclusters in a mechanically alloyed nanostructured ferritic steel." Journal of Materials Science 47, no. 8:3913-3923. PNNL-SA-75316. doi:10.1007/s10853-012-6249-x

Breuer M., P.P. Zarzycki, J. Blumberger, and K.M. Rosso. 2012. "Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome MtrF." Journal of the American Chemical Society 134, no. 24:9868-9871. PNNL-SA-86515. doi:10.1021/ja3027696

Breuer M., P.P. Zarzycki, L. Shi, T. Clarke, M. Edwards, J.N. Butt, and D.J. Richardson, et al. 2012. "Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF." Biochemical Society: Transactions 40, no. 6:1198-1203. PNNL-SA-88376. doi:10.1042/BST20120139

Burd S.D., S. Ma, J.A. Perman, B. Sikora, R.Q. Snurr, P.K. Thallapally, and J. Tian, et al. 2012. "Highly Selective Carbon Dioxide Uptake by [Cu(bpy-n)2(SiF6)] (bpy-1 = 4,4’-bipyridine; bpy-2 = 1,2-bis(4-pyridyl)ethene)." Journal of the American Chemical Society 134, no. 8:3663 - 3666. PNNL-SA-84072. doi:10.1021/ja211340t

Camaioni D.M., B. Ginovska-Pangovska, G.K. Schenter, S.M. Kathmann, and T. Autrey. 2012. "Analysis of the Activation and Heterolytic Dissociation of H2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl)." Journal of Physical Chemistry A 116, no. 26:7228-7237. PNNL-SA-85092. doi:10.1021/jp3039829

Cao Y., L. Xiao, M.L. Sushko, W. Wang, B. Schwenzer, J. Xiao, and Z. Nie, et al. 2012. "Sodium Ion Insertion in Hollow Carbon Nanowires for Battery Applications." Nano Letters 12, no. 7:3783-3787. PNNL-SA-88364. doi:10.1021/nl3016957

Capan C., G. Sun, M.E. Bowden, and S.A. Chambers. 2012. "Epitaxial Cr on n-SrTiO3(001)-An ideal Ohmic contact." Applied Physics Letters 100, no. 5:052106. PNNL-SA-83506. doi:10.1063/1.3680608

Cauet E.L., S.A. Bogatko, E.J. Bylaska, and J.H. Weare. 2012. "Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics." Inorganic Chemistry 51, no. 20:10856-10869. PNNL-SA-88411.

Chambers S.A., T.C. Droubay, C. Capan, and G. Sun. 2012. "Unintentional F doping of SrTiO3(001) etched in HF acid-structure and electronic properties." Surface Science 606, no. 3-4:554-558. PNNL-SA-83140. doi:10.1016/j.susc.2011.11.029

Chen A., D. Du, and Y. Lin. 2012. "Highly Sensitive and Selective Immuno-capture/Electrochemical Assay of Acetylcholinesterase Activity in Red Blood Cells: A Biomarker of Exposure to Organophosphorus Pesticides and Nerve Agents." Environmental Science & Technology 46, no. 3:1828-1833. PNNL-SA-84866. doi:10.1021/es202689u

Chen A., Y. Bao, X. Ge, Y. Shin, D. Du, and Y. Lin. 2012. "Magnetic Particle-Based Immunoassay of Phosphorylated p53 Using Protein-Cage Templated Lead Phosphate and Carbon Nanospheres for Signal Amplification." RSC Advances 2, no. 29:11029-11034. PNNL-SA-82054. doi:10.1039/C2RA20994B

Chen Z., S. Zhao, J. Chun, D.G. Thomas, N.A. Baker, P.W. Bates, and G. Wei. 2012. "Variational approach for nonpolar solvation analysis." Journal of Chemical Physics 137, no. 8:Article No. 084101. PNWD-SA-9814. doi:10.1063/1.4745084

Cheung S.H., A. Celik-Aktas, P. Dey, K. Pande, M. Weinert, B. Kabius, and D. Keavney, et al. 2012. "Effects of unreconstructed and reconstructed polar surface terminations on growth, structure, and magnetic properties of hematite films." Physical Review. B, Condensed Matter and Materials Physics 85, no. 4:045405. PNNL-SA-61050. doi:10.1103/PhysRevB.85.045405

Chua Y., W. Li, W.J. Shaw, G. Wu, T. Autrey, Z. Xiong, and Z. Xiong, et al. 2012. "Mechanistic Investigation on the Formation and Dehydrogenation of Calcium Amidoborane Ammoniate." ChemSusChem 5, no. 5:927-931. PNNL-SA-88654. doi:10.1002/cssc.201100523

Chun J., A.M. Jones, and J.S. McCloy. 2012. "Effects of domain, grain, and magnetic anisotropy distributions on magnetic permeability: Monte-Carlo approach." Journal of Applied Physics 112, no. 2:Article No. 023904. PNNL-SA-75280. doi:10.1063/1.4737417

Chung C., W. Um, M.M. Valenta, S.K. Sundaram, J. Chun, K.E. Parker, and M.L. Kimura, et al. 2012. "Characteristics of Cast Stone Cementitious Waste Form for Immobilization of Secondary Wastes from Vitrification Process." Journal of Nuclear Materials 420, no. 1-3:164-174. PNNL-SA-78535. doi:10.1016/j.jnucmat.2011.09.021

Cort J.R., P.J. Alperin, and H.M. Cho. 2012. "Measurement and analysis of diastereomer ratios for forensic characterization of brodifacoum." Forensic Science International 214, no. 1-3:178-181. PNNL-SA-68262. doi:10.1016/j.forsciint.2011.08.003

Cox S.J., S.M. Kathmann, J.A. Purton, M.J. Gillan, and A. Michaelides. 2012. "Non Hexagonal Ice at Hexagonal Surfaces: The Role of Lattice Mismatch." Physical Chemistry Chemical Physics. PCCP 14, no. 22:7944-7949. PNNL-SA-83142. doi:10.1039/c2cp23438f

Craig N.C., H. Tian, and T.A. Blake. 2012. "Analysis of the Rotational Structure in the High-Resolution Infrared Spectrum of trans-Hexatriene-1-13C1; a Semiexperimental Equilibrium Structure for the C6 Backbone for trans-Hexatriene." Journal of Physical Chemistry A 116, no. 12:3148-3155. PNNL-SA-82618. doi:10.1021/jp211791r

Dang L.X., B.T. Truong, and B. Ginovska-Pangovska. 2012. "Note: Interionic Potentials of Mean Force for Ca2+-Cl- in Polarizable Water." Journal of Chemical Physics 136, no. 12:Article No. 126101. PNNL-SA-85258. doi:10.1063/1.3697840

Dang L.X., G.K. Schenter, T. Chang, S.M. Kathmann, and T. Autrey. 2012. "Role of Solvents on the Thermodynamics and Kinetics of Forming Frustrated Lewis Pairs." Journal of Physical Chemistry Letters 3, no. 22:3312-3319. PNNL-SA-90952. doi:10.1021/jz301533a

Dang L.X., H.V. Annapureddy, X. Sun, P.K. Thallapally, and B.P. McGrail. 2012. "Understanding nanofluid stability through molecular simulation." Chemical Physics Letters 551. PNNL-SA-84205. doi:10.1016/j.cplett.2012.09.025

Davis J.N., L.J. Miara, L.V. Saraf, T.C. Kaspar, S. Gopalan, U.B. Pal, and J.C. Woicik, et al. 2012. "Hard X-ray Fluorescence Measurements of Heteroepitaxial Solid Oxide Fuel Cell Cathode Materials." ECS Transactions 41, no. 11:19-24. PNNL-SA-84456. doi:10.1149/1.3687387

Dehoff K.J., M. Oostrom, C. Zhang, and J.W. Grate. 2012. "Evaluation of two-phase relative permeability and capillary pressure relations for unstable displacements in a pore network." Vadose Zone Journal 11, no. 4. PNNL-SA-85825. doi:10.2136/vzj2012.0024

Devarakonda M.N., D.R. Herling, D. Kim, J. Kwak, C.H. Peden, M.L. Stewart, and A. Strzelec, et al. 2012. "CLEERS Aftertreatment Modeling and Analysis." In FY 2011 Progress Report for Advanced Combustion Engine Research and Development: Energy Efficiency and Renewable Energy Vehicle Technologies Program, edited by G Singh. 176-181. Washington Dc:US Department of Energy. PNNL-20935.

Devarakonda M.N., R.G. Tonkyn, and J.H. Lee. 2012. "Modeling Species Inhibition and Competitive Adsorption in Urea-SCR Catalysts." In SAE World Congress and Exhibition, April 24-26, 2012, Detroit, Michigan, SAE Technical Paper 2012-01-1295. Warrendale, Pennsylvania:SAE International. PNNL-SA-84953. doi:10.4271/2012-01-1295

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Xiao J., X. Chen, P.V. Sushko, M.L. Sushko, L. Kovarik, J. Feng, and Z. Deng, et al. 2012. "High-Performance LiNi0.5Mn1.5O4 Spinel Controlled by Mn3+ Concentration and Site Disorder." Advanced Materials 24, no. 16:2109-2116. PNNL-SA-84168. doi:10.1002/adma.201104767

Xiao L., Y. Cao, J. Xiao, W. Wang, L. Kovarik, Z. Nie, and J. Liu. 2012. "High capacity, reversible alloying reactions in SnSb/C nanocomposites for Na-ion battery applications." Chemical Communications 48, no. 27:3321-3323. PNNL-SA-85851. doi:10.1039/C2CC17129E

Xu W., J.Z. Hu, M.H. Engelhard, S.A. Towne, J.S. Hardy, J. Xiao, and J. Feng, et al. 2012. "The Stability of Organic Solvents and Carbon Electrode in Nonaqueous Li-O2 Batteries." Journal of Power Sources 215. PNNL-SA-85748. doi:10.1016/j.jpowsour.2012.05.021

Xu Z., K.M. Rosso, and S.M. Bruemmer. 2012. "Metal Oxidation Kinetics and the Transition from Thin to Thick Films." Physical Chemistry Chemical Physics. PCCP 14, no. 42:14534-14539. PNNL-SA-87165. doi:10.1039/C2CP42760E

Yang F., L. Kovarik, P.J. Phillips, R.D. Noebe, and M.J. Mills. 2012. "Characterizations Of Precipitate Phases In a Ti-Ni-Pd Alloy." Scripta Materialia 67, no. 2:145-148. PNNL-SA-87982. doi:10.1016/j.scriptamat.2012.04.003

Yang Y., H. Tu, A. Zhang, D. Du, and Y. Lin. 2012. "Preparation and Characterization of Au-ZrO2-SiO2 Nanocomposite Spheres and Their Application in Enrichment and Detection of Organophosphorus Agents." Journal of Materials Chemistry 22, no. 11:4977-4981. PNNL-SA-85438. doi:10.1039/C2JM15129D

Yantasee W., Y. Lin, and G.E. Fryxell. 2012. "Electrochemical Sensors Based on Nanomaterials for Environmental Monitoring." In Environmental Applications of Nanomaterials: Synthesis, Sorbents And Sensors, edited by GE Fryxell and G Cao. 523-559. London:2nd ed. Imperial College Press. PNNL-SA-94792.

Yezerets A., C.H. Peden, J. Szanyi, I. Nova, and B. Epling. 2012. "Preface: Special Issue on Catalytic Control of Lean-Burn Engine Exhaust Emissions." Catalysis Today 184, no. 1:1. PNNL-SA-85829. doi:10.1016/j.cattod.2012.02.011

Yu J., M.L. Sushko, S.N. Kerisit, K.M. Rosso, and J. Liu. 2012. "Kinetic Monte Carlo Study of Ambipolar Lithium Ion and Electron-Polaron Diffusion into Nanostructured TiO2." The Journal of Physical Chemistry Letters 3, no. 15:2076-2081. PNNL-SA-87002. doi:10.1021/jz300562v

Yu Y., B. Chen, W.N. Qi, X. Li, Y. Shin, C. Lei, and J. Liu. 2012. "Enzymatic Conversion of CO2 to Bicarbonate in Functionalized Mesoporous Silica." Microporous and Mesoporous Materials 153. PNNL-SA-73485. doi:10.1016/j.micromeso.2011.12.005

Zhang L., A. Zhang, D. Du, and Y. Lin. 2012. "Biosensor based on Prussian blue nanocubes/reduced graphene oxide nanocomposite for detection of organophosphorus pesticides." Nanoscale 4, no. 15:4674-4679. PNNL-SA-88931. doi:10.1039/C2NR30976A

Zhang L., L. Long, W. Zhang, D. Du, and Y. Lin. 2012. "Study of Inhibition, Reactivation and Aging Processes of Pesticides Using Graphene Nanosheets/Gold Nanoparticles-Based Acetylcholinesterase Biosensor." Electroanalysis 24, no. 8:1745-1750. PNNL-SA-89361.

Zhang Y., J.D. Biggs, D. Healion, N. Govind, and S. Mukamel. 2012. "Core and Valence Excitations in Resonant X-ray Spectroscopy using Restricted Excitation Window Time-dependent Density Functional Theory." Journal of Chemical Physics 137, no. 19:Article No. 194306. PNNL-SA-90759. doi:10.1063/1.4766356

Zhang Y., T. Autrey, and C.M. Wolverton. 2012. "First-principles Prediction of Intermediate Products in the Decomposition of Metal Amidoboranes." Journal of Physical Chemistry C 116, no. 51:26728-26734. PNNL-SA-89945. doi:10.1021/jp3106293

Zhang Z., Y. Yoon, X. Lin, D.P. Acharya, B.D. Kay, R.J. Rousseau, and Z. Dohnalek. 2012. "OH Group Dynamics of 1, 3-propanediol on TiO2(110)." Journal of Physical Chemistry Letters 3, no. 22:3257-3263. PNNL-SA-90595. doi:10.1021/jz301412m

Zhao C., D.M. Camaioni, and J.A. Lercher. 2012. "Selective catalytic hydroalkylation and deoxygenation of substituted phenols to bicycloalkanes." Journal of Catalysis 288. PNNL-SA-86860. doi:10.1016/j.jcat.2012.01.005

Zhao Y., R.J. Rousseau, J. Li, and D. Mei. 2012. "Theoretical study of syngas hydrogenation to methanol on the polar Zn-terminated ZnO(0001) surface." Journal of Physical Chemistry C 116, no. 30:15952-15961. PNNL-SA-84332. doi:10.1021/jp211055s

Zheng J., J. Xiao, X. Yu, L. Kovarik, M. Gu, F. Omenya, and X. Chen, et al. 2012. "Enhanced Li+ ion transport in LiNi0.5Mn1.5O4 through Control of Site Disorder." Physical Chemistry Chemical Physics. PCCP 14, no. 39:13515-13521. PNNL-SA-88177.

Zou Z., J. Wang, H. Wang, Y.Q. Li, and Y. Lin. 2012. "An integrated electrochemical device based on immunochromatographic test strip and enzyme labels for sensitive detection of disease-related biomarkers." Talanta 94. PNNL-SA-87212.

2011

Aalseth C.E., E. Aguayo Navarrete, M. Amman, F.T. Avignone, H.O. Back, X. Bai, and A.S. Barabash, et al. 2011. "The Majorana Experiment." Nuclear Physics. B, Proceedings Supplement 217, no. 1:44-46. PNNL-SA-87226. doi:10.1016/j.nuclphysbps.2011.04.063

Aalseth C.E., M. Amman, F.T. Avignone, H.O. Back, A.S. Barabash, P.S. Barbeau, and M. Bergevin, et al. 2011. "Astroparticle physics with a customized low-background broad energy Germanium detector." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 652, no. 1:692-695. PNNL-SA-87163. doi:10.1016/j.nima.2010.08.100

Aguayo E., J.E. Fast, E.W. Hoppe, M.E. Keillor, J.D. Kephart, R.T. Kouzes, and B.D. LaFerriere, et al. 2011. "The Majorana Demonstrator." In Proceedings of the Meeting of the Division of Particles and Fields of the American Physical Society (DPF-2011), August 9-13, 2011, Providence, Rhode Island, edited by T Speer. College Park, Maryland:American Physical Society. PNNL-SA-102130.

Aguayo E., R.T. Kouzes, and J.L. Orrell. 2011. "Simulations for Tracking Cosmogenic Activation in Germanium and Copper." In IEEE Nuclear Science Symposium and Medical Imaging Conference (NSS/MIC 2011), October 23-29, 2011, Valencia, Spain, 1-4. Piscataway, New Jersey:IEEE. PNNL-SA-83716. doi:10.1109/NSSMIC.2011.7245316

Aguayo Navarrete E., F.T. Avignone, H.O. Back, A.S. Barabash, M. Bergevin, M. Bergevin, and F. Bertrand, et al. 2011. "The MAJORANA Experiment." In AIP Conference Proceedings: Workshop on Calculation of Double-Beta-Decay Matrix Elements (MEDEX `11), June 13-16, 2011, Prague, Czech Republic, 1417. Melville, New York:American Institute of Physics. PNNL-SA-87225. doi:10.1063/1.3671044

Aguayo Navarrete E., J.L. Orrell, and R.T. Kouzes. 2011. Monte Carlo Simulations of Cosmic Rays Hadronic Interactions. PNNL-20401. Richland, WA: Pacific Northwest National Laboratory. Monte Carlo Simulations of Cosmic Rays Hadronic Interactions

Aguayo Navarrete E., R.T. Kouzes, A.S. Ankney, J.L. Orrell, T.J. Berguson, and M.D. Troy. 2011. Cosmic Ray Interactions in Shielding Materials. PNNL-20693. Richland, WA: Pacific Northwest National Laboratory. Cosmic Ray Interactions in Shielding Materials

Aguayo Navarrete E., R.T. Kouzes, and J.L. Orrell. 2011. Development of a Portable Muon Witness System. PNNL-20194. Richland, WA: Pacific Northwest National Laboratory. Development of a Portable Muon Witness System

Ali N., S. Krishnamoorthy, N. Govind, and B.J. Palmer. 2011. "A Redundant Communication Approach to Scalable Fault Tolerance in PGAS Programming Models." In Proceedings of the19th Euromicro International Conference on Parallel, Distributed and Network-Based Processing (PDP 2011), February 9-11, 2011, Ayia Napa, Cyprus, 24-31. Los Alamitos, California:IEEE Computer Society. PNNL-SA-75835.

Ali N., S. Krishnamoorthy, N. Govind, K. Kowalski, and P. Sadayappan. 2011. "Application-Specific Fault Tolerance via Data Access Characterization." In Proceedings of the 17th International European Conference on Parallel and Distributed Computing, (Euro-Par 2011), August 29-September 2, 2011, Bordeaux, France. Lecture Notes in Computer Science, edited by E Jeannot, R Namyst and J Roman, 6853, 340-352. Berlin:Springer-Verlag. PNNL-SA-79368. doi:10.1007/978-3-642-23397-5

Allian A.D., K. Takanabe, K.L. Fujdala, X. Hao, T.J. Truex, J. Cai, and C. Buda, et al. 2011. "Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters." Journal of the American Chemical Society 133, no. 12:4498-4517. doi:10.1021/ja110073u

Andersen A., N. Govind, and L. Subramanian. 2011. "Theoretical Study of the Mechanism Behind the para-Selective Nitration of Toluene in Zeolite H-Beta." In Industrial Applications of Molecular Simulations, edited by Marc Meunier. 1-22. Boca Raton, Florida:CRC Press. PNNL-SA-76439.

Andersen A., S.M. Kathmann, M.A. Lilga, K.O. Albrecht, R.T. Hallen, and D. Mei. 2011. "Adsorption of Potassium on the MoS2(100) Surface: A First-Principles Investigation." Journal of Physical Chemistry C 115, no. 18:9025-9040. PNNL-SA-75323. doi:10.1021/jp110069r

Appel A.M., D.H. Pool, M.J. O'Hagan, W.J. Shaw, J.Y. Yang, M. Rakowski DuBois, and D.L. DuBois, et al. 2011. "[Ni(PPh2NBn2)2(CH3CN)]2+ as an Electrocatalyst for H2 Production: Dependence on Acid Strength and Isomer Distribution." ACS Catalysis 1, no. 7:777-785. PNNL-SA-77921. doi:10.1021/cs2000939

Aquino F.W., N. Govind, and J. Autschbach. 2011. "Scalar relativistic computations of nuclear magnetic shielding and g-shifts with the zeroth-order regular approximation and range-separated hybrid density functionals." Journal of Chemical Theory and Computation 7, no. 10:3278-3292. PNNL-SA-80687. doi:10.1021/ct200408j

Arey B.W., L. Kovarik, Z. Wang, and A.R. Felmy. 2011. "Investigation of Mineral Transformations in Wet Supercritical CO2 by Electron Microscopy." Microscopy and Microanalysis 17, no. Suppl S2:1928-1929. PNNL-SA-81736. doi:10.1017/S1431927611010518

Atta-Fynn R., E.J. Bylaska, G.K. Schenter, and W.A. De Jong. 2011. "Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies." Journal of Physical Chemistry A 115, no. 18:4665-4677. PNNL-SA-77578. doi:10.1021/jp201043f

Autrey T., M.E. Bowden, and A.J. Karkamkar. 2011. "Control of hydrogen release and uptake in amine borane molecular complexes: Thermodynamics of ammonia borane, ammonium borohydride, and the diammoniate of diborane." Faraday Discussions 151, no. 0:157-169. PNNL-SA-76789. doi:10.1039/C0FD00015A

Ayotte P., P. Marchand, J.L. Daschbach, R.S. Smith, and B.D. Kay. 2011. "HCI Adsorption and Ionization on Amorphous and Crystalline H2O Films below 50 K." Journal of Physical Chemistry A 115, no. 23:6002-6014. PNNL-SA-76060.

Baer D.R., A.S. Karakoti, P. Munusamy, B.D. Thrall, J.G. Pounds, J.G. Teeguarden, and J.E. Amonette, et al. 2011. "Testing in EHS: What is the Current Status of Experimentation?." In 11th IEEE International Conference on Nanotechnology (IEEE-NANO 2011), August 15-18, 2011, Portland, Oregon, 18-19. Piscataway, New Jersey:IEEE. PNNL-SA-90027. doi:10.1109/NANO.2011.6144671

Baer M.D., and C.J. Mundy. 2011. "Toward an Understanding of the Specific Ion Effect using Density Functional Theory." The Journal of Physical Chemistry Letters 2, no. 9:1088-1093. PNNL-SA-78516. doi:10.1021/jz200333b

Baer M.D., C.J. Mundy, M.J. McGrath, I.W. Kuo, J.I. Siepmann, and D.J. Tobias. 2011. "Re-Examining the Properties of the Aqueous Vapor-Liquid Interface Using Dispersion Corrected Density Functional Theory." Journal of Chemical Physics 135, no. 12:Article No. 124712. PNNL-SA-79783. doi:10.1063/1.3633239

Baer M.D., T.V. Pham, J.L. Fulton, G.K. Schenter, M. Balasubramanian, and C.J. Mundy. 2011. "Is Iodate a Strongly Hydrated Cation?." The Journal of Physical Chemistry Letters 2, no. 20:2650-2654. PNNL-SA-81565. doi:10.1021/jz2011435

Bateman A.P., S. Nizkorodov, J. Laskin, and A. Laskin. 2011. "Photolytic processing of secondary organic aerosols dissolved in cloud droplets." Physical Chemistry Chemical Physics. PCCP 13, no. 26:12199-12212. PNNL-SA-78898. doi:10.1039/c1cp20526a

Bayram E., J.C. Linehan, J.L. Fulton, J.A. Roberts, N. Szymczak, T.D. Smurthwaite, and S. Ozkar, et al. 2011. "Is It Homogeneous or Heterogeneous Catalysis Derived from [RhCp*Cl2]2? In Operando-XAFS, Kinetic and Crucial Kinetic Poisoning Evidence for Subnanometer Rh4 Cluster-Based Benzene Hydrogenation Catalysis." Journal of the American Chemical Society 133, no. 46:18889-18902. PNNL-SA-82012. doi:10.1021/ja2073438

Belchik S.M., D.W. Kennedy, A. Dohnalkova, Y. Wang, P.C. Sevinc, H.J. Wu, and Y. Lin, et al. 2011. "Extracellular Reduction of Hexavalent Chromium by Cytochromes MtrC and OmcA of Shewanella oneidensis MR-1." Applied and Environmental Microbiology 77, no. 12:4035-4041. PNWD-SA-9161. doi:10.1128/AEM.02463-10

Bernacki B.E., N.C. Anheier, A. Mendoza, B.G. Fritz, and T.J. Johnson. 2011. "Visible/Near-Infrared Hyperspectral Sensing of Solids under Controlled Environmental Conditions." In Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XII, April 26, 2011, Orlando, Florida. Proceedings of the SPIE, edited by AW Fountain III and PJ Garnder, 8018, Article No. 80180K. Bellingham, Washington:SPIE. PNNL-SA-79500. doi:10.1117/12.884031

Bhosale P.S., J. Chun, and J.C. Berg. 2011. "Electroacoustics of Particles Dispersed in Polymer Gel." Langmuir 27, no. 12:7376-7379. PNNL-SA-80183. doi:10.1021/la2014495

Bhosale P.S., J. Chun, and J.C. Berg. 2011. "Electrophoretic Mobility of Poly(acrylic acid)-Coated Alumina Particles." Journal of Colloid and Interface Science 358, no. 1:123-128. PNNL-SA-77166. doi:10.1016/j.jcis.2011.02.038

Boily J.F., and K.M. Rosso. 2011. "Crystallographic controls on uranyl binding at the quartz/water interface." Physical Chemistry Chemical Physics. PCCP 13, no. 17:7845-7851. PNNL-SA-74312.

Boily J.F., S.M. Chatman, and K.M. Rosso. 2011. "Inner-Helmholtz Potential Development at the Hematite (alpha-Fe2O3) (001) Surface." Geochimica et Cosmochimica Acta 75, no. 15:4113-4124. PNNL-SA-75086.

Bowden M.E., and T. Autrey. 2011. "Characterization and Mechanistic Studies of the Dehydrogenation of NHxBHx Materials." Current Opinion in Solid State and Materials Science 15, no. 2:73-79. PNNL-SA-73671. doi:10.1016/j.cossms.2011.01.005

Bowker R.H., M.C. Smith, M. Pease, K.M. Slenkamp, L. Kovarik, and M.E. Bussell. 2011. "Synthesis and Hydrodeoxygenation Properties of Ruthenium Phosphide Catalysts." ACS Catalysis 1, no. 8:917-922. PNNL-SA-80947. doi:10.1021/cs200238v

Brabec J., S. Krishnamoorthy, H.J. van Dam, K. Kowalski, and J. Pittner. 2011. "Massively parallel implementation of the multi-reference Brillouin-Wigner CCSD method." Chemical Physics Letters 514, no. 4-6:347-351. PNNL-SA-80263. doi:10.1016/j.cplett.2011.08.016

Brown G.E., A. Chaka, D.K. Shuh, E.E. Roden, C.J. Werth, N.J. Hess, and A.R. Felmy, et al. 2011. EMSL Geochemistry, Biogeochemistry and Subsurface Science-Science Theme Advisory Panel Meeting. PNNL-20601. Richland, WA: Pacific Northwest National Laboratory. EMSL Geochemistry, Biogeochemistry and Subsurface Science-Science Theme Advisory Panel Meeting

Bullock R.M. 2011. "A Mercurial Route to a Cobalt Dihydrogen Complex." Angewandte Chemie International Edition 50, no. 18:4050-4052. PNNL-SA-76096. doi:10.1002/anie.201006731

Burling I., R.J. Yokelson, S. Akagi, S. Urbanski, C.E. Wold, D. Griffith, and D. Griffith, et al. 2011. "Airborne and ground-based measurements of the trace gases and particles emitted from prescribed fires in the United States." Atmospheric Chemistry and Physics 11, no. 23:12197-12216. PNNL-SA-80379. doi:10.5194/acp-11-12197-2011

Bylaska E.J., K.L. Tsemekhman, S.B. Baden, J.H. Weare, and H. Jonsson. 2011. "Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange." Journal of Computational Chemistry 32, no. 1:54-69. PNNL-SA-64272.

Campbell C.T., A.K. Datye, G.A. Henkelman, R.F. Lobo, W.F. Schneider, L.D. Spicer, and W.T. Tysoe, et al. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop. PNNL-20426. Richland, WA: Pacific Northwest National Laboratory. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop

Cao B., B. Ahmed, D.W. Kennedy, Z. Wang, L. Shi, M.J. Marshall, and J.K. Fredrickson, et al. 2011. "Contribution of Extracellular Polymeric Substances from Shewanella sp. HRCR-1 Biofilms to U(VI) Immobilization." Environmental Science & Technology 45, no. 13:5483-5490. PNNL-SA-77088. doi:10.1021/es200095j

Carr R.T., M. Neurock, and E. Iglesia. 2011. "Catalytic Consequences of Acid Strength in the Conversion of Methanol to Dimethyl Ether." Journal of Catalysis 278, no. 1:78-93. doi:10.1016/j.jcat.2010.11.017

Chambers S.A. 2011. "Understanding the mechanism of conductivity at the LaAlO3/SrTiO3(001) interface." Surface Science 605, no. 13-14:1133-1140. PNNL-SA-77419. doi:10.1016/j.susc.2011.04.011

Chambers S.A., L. Qiao, T.C. Droubay, T.C. Kaspar, B.W. Arey, and P.V. Sushko. 2011. "Band Alignment, Built-In Potential, and the Absence of Conductivity at the LaCrO3/SrTiO3(001) Heterojunction." Physical Review Letters 107, no. 20:Article No. 206802. PNNL-SA-80654. doi:10.1103/PhysRevLett.107.206802

Chang-Graham A.L., L. Profeta, T.J. Johnson, R.J. Yokelson, A. Laskin, and J. Laskin. 2011. "Case Study of Water-Soluble Metal Containing Organic Constituents of Biomass Burning Aerosol." Environmental Science & Technology 45, no. 4:1257-1263. PNNL-SA-74989. doi:10.1021/es103010j

Chatterjee S., A.S. Del Negro, Z. Wang, M.K. Edwards, F.N. Skomurski, S.E. Hightower, and J.A. Krause, et al. 2011. "Electronic and Molecular Structures of trans-Dioxotechnetium(V) Polypyridyl Complexes in the Solid State." Inorganic Chemistry 50, no. 12:5815-5823. PNNL-SA-77828. doi:10.1021/ic200747v

Chen B., S.S. Shah, Y. Shin, C. Lei, and J. Liu. 2011. "In vitro release of organophosphorus acid anhydrolase from functionalized mesoporous silica against nerve agents." Analytical Biochemistry 421, no. 2:477-81. PNNL-SA-73487. doi:10.1016/j.ab.2011.09.024

Chen S., R.J. Rousseau, S. Raugei, M. Dupuis, D.L. DuBois, and R.M. Bullock. 2011. "Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations." Organometallics 30, no. 22:6108-6118. PNNL-SA-81337. doi:10.1021/om200645x

Chin Y., C. Buda, M. Neurock, and E. Iglesia. 2011. "Reactivity of Chemisorbed Oxygen Atoms and Their Catalytic Consequences during CH4-O2 Catalysis on Supported Pt Clusters." Journal of the American Chemical Society 133, no. 40:15958-15978. doi:10.1021/ja202411v

Chin Y., C. Buda, M. Neurock, and E. Iglesia. 2011. "Selectivity of Chemisorbed Oxygen in C-H Bond Activation and CO Oxidation and Kinetic Consequences for CH4-O2 Catalysis on Pt and Rh Clusters." Journal of Catalysis 283, no. 1:10-24. doi:10.1016/j.jcat.2011.06.011

Choi D., J. Xiao, Y. Choi, J.S. Hardy, M. Vijayakumar, M.S. Bhuvaneswari, and J. Liu, et al. 2011. "Thermal Stability and Phase Transformation of Electrochemically Charged/Discharged LiMnPO4 Cathode for Li-Ion Battery." Energy & Environmental Science 4, no. 11:4560-4566. PNNL-SA-79713. doi:10.1039/C1EE01501J

Chong M., A.J. Karkamkar, T. Autrey, S. Orimo, S. Jalisatgi, and C.M. Jensen. 2011. "Reversible Dehydrogenation of Magnesium Borohydride to Magnesium Triborane in the Solid State Under Moderate Conditions." Chemical Communications 47, no. 4:1330-1332. PNNL-SA-74978. doi:10.1039/C0CC03461D

Chu I.K., and J. Laskin. 2011. "Review: Formation of Peptide Radical Ions Through Dissociative Electron Transfer in Ternary Metal-Ligand-Peptide Complexes." European Journal of Mass Spectrometry 17, no. 6:543-556. PNNL-SA-81602. doi:10.1255/ejms.1156

Chun J., J.S. McCloy, J.V. Crum, and S.K. Sundaram. 2011. "Millimeter Wave Rheometry: Theory and Experiment." Rheologica Acta 50, no. 2:125-130. PNNL-SA-71057. doi:10.1007/s00397-010-0522-1

Chun J., T. Oh, M.L. Luna, and M.J. Schweiger. 2011. "Effect of Particle Size Distribution on Slurry Rheology: Nuclear Waste Simulant Slurries." Colloids and Surfaces. A, Physicochemical and Engineering Aspects 384, no. 1-3:304-310. PNNL-SA-76785.

Clarke T.A., M. Edwards, A.J. Gates, A.J. Gates, A. Hall, G. White, and J. Bradley, et al. 2011. "Structure of a Bacterial Cell Surface Decaheme Electron Conduit." Proceedings of the National Academy of Sciences of the United States of America 108, no. 23:9384-9389. PNNL-SA-79964. doi:10.1073/pnas.1017200108

Deskins N.A., R.J. Rousseau, and M. Dupuis. 2011. "The Distribution of Ti3+ Surface Sites in Reduced TiO2." Journal of Physical Chemistry C 115, no. 15:7562-7572. PNNL-SA-77079.

Devarakonda M.N., R.G. Tonkyn, D.N. Tran, J.H. Lee, and D.R. Herling. 2011. "Modeling Species Inhibition of NO Oxidation in Urea-SCR Catalysts for Diesel Engine NOx Control." Journal of Engineering for Gas Turbines and Power. 133, no. 9:Article No. 092805. PNNL-SA-75345.

Droubay T.C., C.I. Pearce, E.S. Ilton, M.H. Engelhard, W. Jiang, S.M. Heald, and E. Arenholz, et al. 2011. "Epitaxial Fe3-xTixO4 films from magnetite to ulvöspinel by pulsed laser deposition." Physical Review. B, Condensed Matter 84, no. 12:Article No. 125443. PNNL-SA-78052. doi:10.1103/PhysRevB.84.125443

Du D., A. Chen, Y. Xie, A. Zhang, and Y. Lin. 2011. "Nanoparticle-based immunosensor with apoferritin templated metallic phosphate label for quantification of phosphorylated acetylcholinesterase." Biosensors and Bioelectronics 26, no. 9:3857-3863. PNNL-SA-80616. doi:10.1016/j.bios.2011.02.047

Du D., J. Liu, X. Zhang, X. Cui, and Y. Lin. 2011. "One-step electrochemical deposition of a graphene-ZrO2 nanocomposite: Preparation, characterization and application for detection of organophosphorus agents." Journal of Materials Chemistry 21, no. 22:8032-8037. PNNL-SA-80611. doi:10.1039/C1JM10696A

Du D., J. Wang, D. Lu, A. Dohnalkova, and Y. Lin. 2011. "Multiplexed Electrochemical Immunoassay of Phosphorylated Proteins Based on Enzyme-Functionalized Gold Nanorod Labels and Electric Field-Driven Acceleration." Analytical Chemistry 83, no. 17:6580-6585. PNNL-SA-81735. doi:10.1021/ac2009977

Du D., J. Wang, L. Wang, D. Lu, J.N. Smith, C. Timchalk, and Y. Lin. 2011. "Magnetic Electrochemical Sensing Platform for Biomonitoring of Exposure to Organophosphorus Pesticides and Nerve Agents Based on Simultaneous Measurement of Total Enzyme Amount and Enzyme Activity." Analytical Chemistry 83, no. 10:3770-3777. PNNL-SA-78964. doi:10.1021/ac200217d

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Kaspar T.C., T.C. Droubay, and J.E. Jaffe. 2011. "ZnO/Sn:In2O3 and ZnO/CdTe band offsets for extremely thin absorber photovoltaics." Applied Physics Letters 99, no. 26:263504. PNNL-SA-83072. doi:10.1063/1.3672218

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