Publications

Publications listed in which all or part the research was carried out using EMSL resources.

2020

Chowdhury A.J., W. Yang, K.E. Abdelfatah, M. Zare, A. Heyden, and G.A. Terejanu. 2020. "A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications." Journal of Chemical Theory and Computation 16, no. 2:1105â1114. doi:10.1021/acs.jctc.9b00986
Schilling A.C., K.J. Groden, J.P. Simonovis, A. Hunt, R.T. Hannagan, V. Cinar, and J. McEwen, et al. 2020. "Accelerated Cu2O Reduction by Single Pt Atoms at the Metal-Oxide InterfaceÂ§." ACS Catalysis 10, no. 7:4215â4226. PNNL-SA-151943. doi:10.1021/acscatal.9b05270
Wang H., R.C. Easter, R. Zhang, P. Ma, B. Singh, K. Zhang, and D. Ganguly, et al. 2020. "Aerosols in the E3SM Version 1: New Developments and Their Impacts on Radiative Forcing." Journal of Advances in Modeling Earth Systems 12, no. 1:Article No. e2019MS001851. PNNL-SA-146124. doi:10.1029/2019MS001851
Gouaux E., J. Coleman, V. Navratna, D. Yang, J. Bull, and D. Antermite. 2020. "Chemical and structural investigation of the paroxetine-human serotonin transporter complex." eLife. doi:10.7554/eLife.56427
Flores J., S.L. Reichow, J. Myers, C. Yoshioka, B. Haddad, J. Copperman, and D. Zuckerman. 2020. "Connexin-46/50 in a dynamic lipid environment resolved by CryoEM at 1.9?Ã." Nature Communications. doi:10.1038/s41467-020-18120-5
Chen M., A. Mcneill, Y. Hu, and D.A. Dixon. 2020. "Elucidation of Bottom-up Growth of CaCO3 Involving Prenucleation Clusters from Structure Predictions and Decomposition of Globally Optimized (CaCO3)n Nanoclusters." ACS Nano 14, no. 4:4153-4165. PNNL-SA-152710. doi:10.1021/acsnano.9b08907
Pearce C.I., E. Cordova, W.L. Garcia, S.A. Saslow, K.J. Cantrell, J.W. Morad, and O. Qafoku, et al. 2020. "Evaluation of materials for iodine and technetium immobilization through sorption and redox-driven processes." Science of the Total Environment 716. PNNL-SA-138462. doi:10.1016/j.scitotenv.2019.136167
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. 23:26113â26126. PNNL-SA-147889. doi:10.1021/acsami.0c01527
Rajbanshi B., S. Saha, S. Ammal, and A. Heyden. 2020. "Oxidative Dehydrogenation of Propane on the Oxygen Adsorbed Edges of Boron Nitride Nanoribbons." Catalysis Science & Technology 10, no. 15:5181-5195.
Yuk S.F., G.B. Collinge, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Selective acetylene hydrogenation over single metal atoms supported on Fe3O4 (001): a first-principle study." Journal of Chemical Physics 152, no. 15:154703. PNNL-SA-150095. doi:10.1063/1.5142748
Xi Y., and A. Heyden. 2020. "Selective Activation of Methane CH Bond in the Presence of Methanol." Journal of Catalysis 386. doi:10.1016/j.jcat.2020.03.036
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
Yang X., Q. Wang, and E. Cao. 2020. "Structure of the Human Cationâchloride Cotransporter NKCC1 Determined by Single-particle Electron Cryo-microscopy." Nature Communications 11, no. 1016. doi:10.1038/s41467-020-14790-3
Wang X., N. Liu, Q. Zhang, X. Liang, B. Chen, and D. Mei. 2020. "Thermodynamic and Kinetic Roles of H-2 on Structure Evolution of Urchin-like Co: A density functional theory study." Particuology 48, no. SI:2-12. PNNL-SA-135307. doi:10.1016/j.partic.2018.08.007
Hu Y., M. Vasiliu, S. Thanthiriwatte, V.E. Jackson, A.M. Chaka, and D.A. Dixon. 2020. "Thermodynamics of Metal Carbonates and Bicarbonates and Their Hydrates for Mg, Ca, Fe, and Cd Relevant to Mineral Energetics." Journal of Physical Chemistry A 124, no. 9:1829-1840. PNNL-SA-150219. doi:10.1021/acs.jpca.9b11741
You K., S. Ammal, Z. Lin, W. Wan, J.G. Chen, and A. Heyden. 2020. "Understanding the Effect of Mo2C Support on the Activity of Cu for the Hydrodeoxygenation of Glycerol." Journal of Catalysis 388.
Yang W., R.V. Solomon, J. Lu, O. Mamun, J.Q. Bond, and A. Heyden. 2020. "Unraveling the Mechanism of the Hydrodeoxygenation of Propionic Acid Over a Pt (1 1 1) Surface in Vapor and Liquid Phases." Journal of Catalysis 381. doi:10.1016/j.jcat.2019.11.036
Couvillion S.P., N. Agrawal, S.M. Colby, K.R. Brandvold, and T.O. Metz. 2020. "Who is metabolizing what? Discovering novel biomolecules in the microbiome and the organisms who make them." Frontiers in Cellular and Infection Microbiology 10. PNNL-SA-153398. doi:10.3389/fcimb.2020.00388

2019

Zheng Q., W. Chu, C. Zhao, L. Zhang, H. Guo, Y. Wang, and X. Jiang, et al. 2019. "Ab Initio Nonadiabatic Molecular Dynamics Investigations on the Excited Carriers in Condensed Matter Systems." Wiley Interdisciplinary Reviews. Computational Molecular Science. doi:10.1002/wcms.1411
Kothandaraman J., J. Zhang, V. Glezakou, M.T. Mock, and D.J. Heldebrant. 2019. "Chemical Transformations of Captured CO2 into Cyclic and Polymeric Carbonates." Journal of CO2 utilization 32. PNNL-SA-139496. doi:10.1016/j.jcou.2019.04.020
Saleheen M., M. Zare, M. Faheem, and A. Heyden. 2019. "Computational Investigation of Aqueous Phase Effects on the Dehydrogenation and Dehydroxylation of Polyols over Pt(111)." Journal of Physical Chemistry C 123, no. 31:19052-19065. doi:10.1021/acs.jpcc.9b04994
Balema T.A., N.Z. Ulumuddin, C.J. Murphy, D.P. Slough, Z.C. Smith, R.T. Hannagan, and N.A. Wasio, et al. 2019. "Controlling Molecular Switching via Chemical Functionality: Ethyl vs Methoxy Rotors." Journal of Physical Chemistry C 123, no. 38:23738-23746. doi:10.1021/acs.jpcc.9b06664
Chilukuri B., U. Mazur, and K.W. Hipps. 2019. "Cooperativity and Coverage Dependent MolecularDesorption in Self-assembled Monolayers: Computational Case Study with Coronene on Au(111) and HOPG." Physical Chemistry Chemical Physics. PCCP 21. doi:10.1039/C9CP01774G
Xi Y., and A. Heyden. 2019. "Direct Oxidation of Methane to Methanol Enabled by Electronic Atomic Monolayer-Metal Support Interaction." ACS Catalysis 9, no. 7:6073-6079. doi:10.1021/acscatal.9b01619
Hoeke V., L. Tociu, D.A. Case, L.C. Seefeldt, S. Raugei, and B. Hoffman. 2019. "High resolution ENDOR spectroscopy combined with quantum chemical calculations reveals the structure of the nitrogenase Janus intermediate E4(4H)." Journal of the American Chemical Society 141, no. 30:11984-11996. PNNL-SA-143095. doi:10.1021/jacs.9b04474
Mamun O., M. Saleheen, J.Q. Bond, and A. Heyden. 2019. "Investigation of Solvent Effects in the Hydrodeoxygenation of Levulinic Acid to c-valerolactone over Ru Catalysts." Journal of Catalysis 379. doi:10.1016/j.jcat.2019.09.026
Saleheen M., A. Mohan Verma, O. Mamun, J. Lu, and A. Heyden. 2019. "Investigation of Solvent Effects on the Hydrodeoxygenation of Guaiacol over Ru Catalysts." Catalysis Science & Technology 9. doi:10.1039/c9cy01763a
Ren J., Y. Wang, J. Zhao, S. Tan, and H. Petek. 2019. "K Atom Promotion of O2 Chemisorption on Au(111) Surface." Journal of the American Chemical Society 141, no. 10:4438-4444. doi:10.1021/jacs.8b13843
Pegis M.L., D.J. Martin, C.F. Wise, A.C. Brezny, S. Johnson, L.E. Johnson, and N. Kumar, et al. 2019. "Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin." Journal of the American Chemical Society 141, no. 20:8315-8326. PNNL-SA-141930. doi:10.1021/jacs.9b02640
Zhang L., A.S. Vasenko, J. Zhao, and O.V. Prezhdo. 2019. "Mono-Elemental Properties of 2D Black Phosphorus Ensure Extended Charge Carrier Lifetimes under Oxidation: Time-Domain Ab Initio Analysis." Journal of Physical Chemistry Letters 10, no. 5:1083-1091. doi:10.1021/acs.jpclett.9b00042
Wang Y., Y. Shi, C. Zhao, Q. Zheng, and J. Zhao. 2019. "Photogenerated Carrier Dynamics at the Anatase/rutile TiO2 Interface." Physical Review B 99, no. 16:165309. doi:10.1103/PhysRevB.99.165309
Kariev A.M., and M.E. Green. 2019. "Quantum Calculation of Proton and Other Charge Transfer Steps in Voltage Sensing in the Kv1.2 Channel." Journal of Physical Chemistry B 123, no. 38:7984-7998. doi:10.1021/acs.jpcb.9b05448
Zhao Y., H. Wang, J. Han, X. Zhu, D. Mei, and Q. Ge. 2019. "Simultaneous Activation of CH4 and CO2 for Concerted C-C Coupling at the Oxide-Oxide Interfaces." ACS Catalysis 9, no. 4:3187-3197. PNNL-SA-138001. doi:10.1021/acscatal.9b00291
Therrien A.J., A.J. Hensley, R.T. Hannagan, A.C. Schilling, M.D. Marcinkowski, A.M. Larson, and J. McEwen, et al. 2019. "Surface-Templated Assembly of Molecular Methanol on the Thin Film â29â Cu(111) Surface Oxide." Journal of Physical Chemistry C 123, no. 5:2911â2921. doi:10.1021/acs.jpcc.8b10284
Cook B.J., S. Johnson, G.M. Chambers, W. Kaminsky, and R.M. Bullock. 2019. "Triple Hydrogen Atom Abstraction from Mn-NH3 Complexes Results in Cyclophosphazenium Cations." Chemical Communications 55, no. 93:14058-14061. PNNL-SA-144932. doi:10.1039/C9CC06915A
Sun H., Q. Zheng, W. Lu, and J. Zhao. 2019. "Ultrafast Dynamics of Solvated Electrons at Anatase TiO2/H2O Interface." Journal of Physics: Condensed Matter 31, no. 11:11400. doi:10.1088/1361-648X/aafcf6
Larson A.M., K.J. Groden, R.T. Hannagan, J. McEwen, and E.H. Sykes. 2019. "Understanding Enantioselective Interactions by Pulling Apart Molecular Rotor Complexes." ACS Nano 13, no. 5:5939-5946. doi:10.1021/acsnano.9b01781
Ammal S., and A. Heyden. 2019. "Understanding the Nature and Activity of Supported Platinum Catalysts for the Water-Gas Shift Reaction: From Metallic Nanoclusters to Alkali-Stabilized Single-Atom Cations." ACS Catalysis 9, no. 9:7721-7740. doi:10.1021/acscatal.9b01560
Celik G., R.M. Kennedy, R.A. Hackler, M.S. Ferrandon, A. Tennakoon, S. Patnaik, and A. LaPointe, et al. 2019. "Upcycling Single-Use Polyethylene into High-Quality Liquid Products." ACS Central Science 5, no. 11:1795-1803. doi:10.1021/acscentsci.9b00722

2018

Xu L., E.E. Stangland, and M. Mavrikakis. 2018. "A DFT Study of Chlorine Coverage Over Late Transition Metals and its Implication on 1,2-dichloroethane Hydrodechlorination." Catalysis Science & Technology. doi:10.1039/C7CY02647A
Jin Q., B. Chen, Z. Ren, X. Liang, N. Liu, and D. Mei. 2018. "A Theoretical Study on Reaction Mechanisms and Kinetics of Thiophene Hydrodesulfurization over MoS2 Catalysts." Catalysis Today 312. PNNL-SA-130462. doi:10.1016/j.cattod.2018.02.013
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
Cai Q., J.A. Lopez-Ruiz, A.R. Cooper, J. Wang, K.O. Albrecht, and D. Mei. 2018. "Aqueous-Phase Acetic Acid Ketonization over Monoclinic Zirconia." ACS Catalysis 8, no. 1:488-502. PNNL-SA-112607. doi:10.1021/acscatal.7b03298
Xu L., J. Lin, Y. Bai, and M. Mavrikakis. 2018. "Atomic and Molecular Adsorption on Cu(111)." Topics in Catalysis 9, no. 11:736â750. doi:10.1007/s11244-018-0943-0
Xu L., D. Kirvassilis, Y. Bai, and E. Mavrikakis. 2018. "Atomic and Molecular Adsorption on Fe(110)." Surface Science 667. doi:10.1016/j.susc.2017.09.002
Tan S., Y. Dai, S. Zhang, L. Liu, J. Zhao, and H. Petek. 2018. "Coherent Electron Transfer at the Ag/Graphite Heterojunction Interface." Physical Review Letters 120. doi:10.1103/PhysRevLett.120.126801
Yu H., T. Szilvasi, P. Rai, R.J. Twieg, M. Mavrikakis, and N.L. Abbott. 2018. "Computational Chemistry-Guided Design of Selective Chemoresponsive Liquid Crystals Using Pyridine and Pyrimidine Functional Groups." Advanced Functional Materials 28, no. 13:1703581. doi:10.1002/adfm.201703581
Wan W., S. Ammal, Z. Lin, K. You, A. Heyden, and J.G. Chen. 2018. "Controlling Reaction Pathways of Selective CâO Bond Cleavage of Glycerol." Nature Communications 9. doi:10.1038/s41467-018-07047-7
Raugei S., L.C. Seefeldt, and B. Hoffman. 2018. "Critical Computational Analysis Illuminates the Reductive-Elimination Mechanism That Activates Nitrogenase for N2 Reduction." Proceedings of the National Academy of Sciences (PNAS). 115, no. 45:E10521-E10530. PNNL-SA-130353. doi:10.1073/pnas.1810211115
Sun H., S. Tan, M. Feng, J. Zhao, and H. Petek. 2018. "Deconstruction of the Electronic Properties of a Topological Insulator with a Two-Dimensional Noble Metal-Organic Honeycomb-Kagome Band Structure." Journal of Physical Chemistry C 122. doi:10.1021/acs.jpcc.8b03353
Zhang L., Q. Zheng, Y. Xie, Z. Lan, O. Prezhdo, W.A. Al-Saidi, and J. Zhao. 2018. "Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors." Nano Letters 18, no. 3:1592â1599. doi:10.1021/acs.nanolett.7b03933
Bai Y., B.W. Chen, G. Peng, and M. Mavrikakis. 2018. "Density Functional Theory Study of Thermodynamic and Kinetic Isotope Effects of H2/D2 Dissociative Adsorption on Transition Metals." Catalysis Science & Technology 8. doi:10.1039/C8CY00878G
Baxter E.T., M. Ha, A.C. Cass, H. Zhai, A.N. Alexandrova, and S.L. Anderson. 2018. "Diborane Interactions with Pt7/Alumina: Preparation of Size-Controlled Borated Pt Model Catalysts." Journal of Physical Chemistry C 122, no. 3:1631â1644. doi:10.1021/acs.jpcc.7b10423
Zhang R., L. Zhang, Q. Zheng, P. Gao, J. Zhao, and J. Yang. 2018. "Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures." The Journal of Physical Chemistry Letters 9, no. 18:5419-5424. doi:10.1021/acs.jpclett.8b02369
Lo B.W., L. Ye, G.Z. Change, K. Purchase, S. Day, C. Tang, and D. Mei, et al. 2018. "Dynamic Modification of Pore Opening of SAPO-34 by Adsorbed Surface Methoxy Species during Induction of Catalytic Methanol-to-Olefins Reactions." Applied Catalysis. B, Environmental 237. PNNL-SA-135309. doi:10.1016/j.apcatb.2018.05.090
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
Kanzler C.R., P. Lian, E.L. Trainer, X. Yang, N. Govind, J.M. Parks, and A.M. Graham. 2018. "Emerging Investigator Series: Methylmercury Speciation and Dimethylmercury Production in Sulfidic Solutions." Environmental Science Processes & Impacts 20, no. 4:584-594. PNNL-SA-130738. doi:10.1039/C7EM00533D
Zhao P., L. Ye, Z. Sun, B.W. Lo, H. Woodcock, C. Huang, and C. Tang, et al. 2018. "Entrapped Single Tungstate Site in Zeolite for Cooperative Catalysis of Olefin Metathesis with BrÃ¸nsted Acid Site." Journal of the American Chemical Society 140, no. 21:6661-6667. PNNL-SA-134054. doi:10.1021/jacs.8b03012
Peng G., D. Gerceker, M. Kumbhalkar, J.A. Dumesic, and M. Mavrikakis. 2018. "Ethane Dehydrogenation on Pristine and AlOx Decorated Pt Stepped Surfaces." Catalysis Science & Technology 8. doi:10.1039/c8cy00398j
Xu Z., J. Chada, L. Xu, D. Zhao, D.C. Rosenfeld, J.L. Rogers, and I. Hermans, et al. 2018. "Ethylene Dimerization and Oligomerization to 1-Butene and Higher Olefins with Chromium-Promoted Cobalt on Carbon Catalyst." ACS Catalysis 8, no. 3:2488â2497. doi:10.1021/acscatal.7b03205
Xu L., E.E. Stangland, and M. Mavrikakis. 2018. "Ethylene versus Ethane: A DFT-based Selectivity Descriptor for Efficient Catalyst Screening." Journal of Catalysis 362. doi:10.1016/j.jcat.2018.03.019
Shi Y., B. Song, R. Shahbazian-Yassar, J. Zhao, and W.A. Al-Saidi. 2018. "Experimentally Validated Structures of Supported Metal Nanoclusters on MoS2." Journal of Physical Chemistry Letters 9, no. 11:2972â2978. doi:10.1021/acs.jpclett.8b01233
Hu H., and N. Kaltsoyannis. 2018. "High Spin Ground States in Matryoshka Actinide Nanoclusters: A Computational Study." Chemistry - A European Journal 24, no. 2:347-350. doi:10.1002/chem.201705196
Wang G., E.R. Batista, and P. Yang. 2018. "Ligand Induced Shape Transformation of Thorium Dioxide Nanocrystals." Physical Chemistry Chemical Physics. PCCP 20, no. 26:17563-17573. doi:10.1039/c8cp00240a
Saleheen M., and A. Heyden. 2018. "Liquid-Phase Modeling in Heterogeneous Catalysis." ACS Catalysis 8, no. 3:2188â2194. doi:10.1021/acscatal.7b04367
Jin Q., N. Liu, B. Chen, and D. Mei. 2018. "Mechanisms of Semiconducting 2H to Metallic 1T Phase Transition in Two-dimensional MoS2 Nanosheets." Journal of Physical Chemistry C 122, no. 49:28215-28224. PNNL-SA-137922. doi:10.1021/acs.jpcc.8b10256
Bai Y., and E. Mavrikakis. 2018. "Mechanistic Study of Nitric Oxide Reduction by Hydrogen on Pt(100) (I): A DFT Analysis of the Reaction Network." Journal of Physical Chemistry B 122, no. 2:432â443. doi:10.1021/acs.jpcb.7b01115
Xi Y., W. Yang, S. Ammal, J. Lauterbach, Y. Pagan-Torres, and A. Heyden. 2018. "Mechanistic Study of the Ceria Supported, Re-catalyzed Deoxydehydration of Vicinal OH Groups." Catalysis Science & Technology. doi:10.1039/c8cy01782d
Ren Z., N. Liu, B. Chen, J. Li, and D. Mei. 2018. "Nucleation of Cun (n = 1-5) Clusters and Equilibrium Morphology of Cu Particles Supported on CeO2 Surface: A Density Functional Theory Study." Journal of Physical Chemistry C 122, no. 48:27402â27411. PNNL-SA-137468. doi:10.1021/acs.jpcc.8b07993
Wang G., P. Yang, N.A. Moody, and E.R. Batista. 2018. "Overcoming the Quantum Efficiency-lifetime Tradeoff of Photocathodes by Coating with Atomically Thin Two-dimensional Nanomaterials." npj 2D Materials and Applications. doi:10.1038/s41699-018-0062-6
Zheng Q., Y. Xie, Z. Lan, O. Prezhdo, W.A. Al-Saidi, and J. Zhao. 2018. "Phonon-coupled Ultrafast Interlayer Charge Oscillation at Van der Waals Heterostructure Interfaces." Physical Review B 97. doi:10.1103/PhysRevB.97.205417
Atkinson B.E., H. Hu, and N. Kaltsoyannis. 2018. "Post HartreeâFock Calculations of Pnictogenâuranium Bonding in EUF3 (E = NâBi)." ChemComm 54, no. 79:11100. doi:10.1039/c8cc05581e
Chowdhury A.J., W. Yang, E.A. Walker, M.G. Mamun, A. Heyden, and G.A. Terejanu. 2018. "Prediction of Adsorption Energies for Chemical Species on Metal Catalyst Surfaces Using Machine Learning." Journal of Physical Chemistry C 122. doi:10.1021/acs.jpcc.8b09284
Tacey S.A., L. Xu, T. Szilvasi, J.J. Schauer, and M. Mavrikakis. 2018. "Quantum Chemical Calculations to Determine Partitioning Coefficients for HgCl2 on Iron-oxide Aerosols." Science of the Total Environment 636. doi:10.1016/j.scitotenv.2018.04.289
Szilvasi T., N. Bao, K. Nayani, H. Yu, P. Rai, R.J. Twieg, and M. Mavrikakis, et al. 2018. "Redox-Triggered Orientational Responses of Liquid Crystals to Chlorine Gas." Angewandte Chemie International Edition 57, no. 31:9665-9669. doi:10.1002/anie.201803194
Artyushkova K., M.J. Workman, I. Matanovic, M.J. Dzara, C. Ngo, S. Pylypenko, and A. Serov, et al. 2018. "Role of Surface Chemistry on Catalyst/Ionomer Interactions for Transition MetalâNitrogenâCarbon Electrocatalysts." Applied Energy Materials 1, no. 1:68-77. doi:10.1021/acsaem.7b00002
Keable S.M., O. Zadvornyy, L.E. Johnson, B. Ginovska, A.J. Rasmussen, K. Danyal, and S. Raugei, et al. 2018. "Structural characterization of the P1+ intermediate state of the P-cluster of nitrogenase." Journal of Biological Chemistry 293, no. 25:9629-9635. PNNL-SA-132325. doi:10.1074/jbc.RA118.002435
Sun H., W. Lu, and J. Zhao. 2018. "Structure and Reactivity of Anatase TiO2(001)-(1 Ã 4) Surface." Journal of Physical Chemistry C 122, no. 26:14528-14536. doi:10.1021/acs.jpcc.8b02777
Guo H., C. Zhao, Q. Zheng, Z. Lan, O. Prezhdo, W.A. Al-Saidi, and J. Zhao. 2018. "Superatom Molecular Orbital as an Interfacial Charge Separation State." Journal of Physical Chemistry Letters 9, no. 12:3485â3490. doi:10.1021/acs.jpclett.8b01302
Tacey S.A., T. Szilvasi, L. Xu, J.J. Schauer, and M. Mavrikakis. 2018. "The Role of Iron-oxide Aerosols and Sunlight in the Atmospheric Reduction of Hg(II) Species: A DFT+U Study." Applied Catalysis B: Environmental 234. doi:10.1016/j.apcatb.2018.04.049
Ren Z., N. Liu, B. Chen, J. Li, and D. Mei. 2018. "Theoretical Investigation of the Structural Stabilities of Ceria Surfaces and Supported Metal Nanocluster in Vapor and Aqueous Phases." Journal of Physical Chemistry C 122, no. 9:4828-4840. PNNL-SA-129903. doi:10.1021/acs.jpcc.7b10208
Wang Y., H. Guo, Q. Zheng, W.A. Al-Saidi, and J. Zhao. 2018. "Tuning Solvated Electrons by Polar-Nonpolar Oxide Heterostructure." Journal of Physical Chemistry Letters 9, no. 11:3049â3056. doi:10.1021/acs.jpclett.8b00938
Borders B., M. Adinehnia, B. Chilukuri, M. Ruf, K.W. Hipps, and U. Mazur. 2018. "Tuning the Optoelectronic Characteristics of Ionic Organic Crystalline Assemblies." Journal of Materials Chemistry C 6. doi:10.1039/c8tc00416a

2017

Ren Z., F. Peng, B. Chen, D. Mei, and J. Li. 2017. "A combined experimental and computational study of water-gas shift reaction over rod-shaped Ce0.75M0.25O2 (M = Ti, Zr, and Mn) supported Cu catalysts." International Journal of Hydrogen Energy 42, no. 51:30086-30097. PNNL-SA-129864. doi:10.1016/j.ijhydene.2017.10.047
Zhao C., Q. Zheng, J. Wu, and J. Zhao. 2017. "Ab Initio Nonadiabatic Molecular Dynamics Investigation on the Dynamics of Photogenerated Spin Hole Current in Cu-doped MoS2." Physical Review B 96, no. 13:134308. doi:10.1103/PhysRevB.96.134308
Kodali M., C. Santoro, A. Serov, S. Kabir, K. Artyushkova, I. Matanovic, and P. Atanassov. 2017. "Air Breathing Cathodes for Microbial Fuel Cell using Mn-, Fe-, Co- and Ni-containing Platinum Group Metal-free Catalysts." Electrochimica Acta 231. doi:10.1016/j.electacta.2017.02.033
Ha M., E.T. Baxter, A.C. Cass, S.L. Anderson, and A.N. Alexandrova. 2017. "Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al2O3." Journal of the American Chemical Society 139, no. 33:11568â11575. doi:10.1021/jacs.7b05894
Szilvasi T., L.T. Roling, H. Yu, P. Rai, S. Choi, R.J. Twieg, and E. Mavrikakis, et al. 2017. "Design of Chemoresponsive Liquid Crystals through Integration of Computational Chemistry and Experimental Studies." Chemistry of Materials 29, no. 8:3563â3571. doi:10.1021/acs.chemmater.6b05430
Zhao M., A.O. Elnabawy, M. Vara, L. Xu, Z. Hood, X. Yang, and K.D. Gilroy, et al. 2017. "Facile Synthesis of Ru-Based Octahedral Nanocages with Ultrathin Walls in a Face-Centered Cubic Structure." Chemistry of Materials 29, no. 21:9227â9237. doi:10.1021/acs.chemmater.7b03092
Zhao M., A.O. Elnabawy, M. Vara, L. Xu, Z. Hood, X. Yang, and K.D. Gilroy, et al. 2017. "Facile Synthesis of Ru-Based Octahedral Nanocages with Ultrathin Walls in a Face-Centered Cubic Structure." Chemistry of Materials 29, no. 21:9227â9237. doi:10.1021/acs.chemmater.7b03092
Li S., and D.G. Truhlar. 2017. "Full-Dimensional Ground- and Excited-State Potential Energy Surfaces and State Couplings for Photodissociation of Thioanisole." Journal of Chemical Physics 146. doi:10.1063/1.4975121
Mamun M.G., M. Saleheen, J.Q. Bond, and A. Heyden. 2017. "Importance of Angelica Lactone Formation in the Hydrodeoxygenation of Levulinic Acid to y-Valerolactone over a Ru(0001) Model Surface." Journal of Physical Chemistry C 121, no. 34:18746â18761. doi:10.1021/acs.jpcc.7b06369
Sebastian D., I. Matanovic, K. Artyushkova, P. Atanassov, A.S. Arico, and V. Baglio. 2017. "Insights on the Extraordinary Tolerance to Alcohols of Fe-N-C Cathode Catalysts in Highly Performing Direct Alcohol Fuel Cells." Nano Energy 34. doi:10.1016/j.nanoen.2017.02.039
Huang S., P. Verma, and D.G. Truhlar. 2017. "Localizing Holes as Polarons and Predicting Band Gaps, Defect Levels, and Delithiation Energies of Solid-State Materials with a Local Exchange-Correlation Funtional." Journal of Physical Chemistry C 121, no. 43:23955â23963. doi:10.1021/acs.jpcc.7b09000
Perry A., S. Kabir, I. Matanovic, M. Chavez, K. Artyushkova, A. Serov, and P. Atanassov. 2017. "Novel Hybrid Catalyst for the Oxidation of Organic Acids: Pd Nanoparticles Supported on Mn-N-3D-Graphene Nanosheets." ChemElectroChem 4. doi:10.1002/celc.201700285
Rangarajan S., and E. Mavrikakis. 2017. "On the Preferred Active Sites of Promoted MoS2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition." ACS Catalysis 7, no. 1:501â509. doi:10.1021/acscatal.6b02735
Babanova S., I. Matanovic, J. Cornejo, O. Bretschger, K.H. Nealson, and P. Atanassov. 2017. "Outer Membrane Cytochromes/Flavin Interactions in Shewanella spp.âA Molecular Perspective." Biointerphases 12. doi:10.1116/1.4984007
Artyushkova K., I. Matanovic, B. Halevi, and P. Atanassov. 2017. "Oxygen Binding to Active Sites of FeâNâC ORR Electrocatalysts Observed by Ambient-Pressure XPS." Journal of Physical Chemistry C 121, no. 5:2836â2843. doi:10.1021/acs.jpcc.6b11721
Zheng Q., W.A. Al-Saidi, Y. Xie, Z. Lan, O. Prezhdo, H. Petek, and J. Zhao. 2017. "Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface." Nano Letters 17, no. 10:6435â6442. doi:10.1021/acs.nanolett.7b03429
Hossain E., S. Deng, S. Gozem, A. Krylov, X. Wang, and P.G. Wenthold. 2017. "Photoelectron Spectroscopy Study of Quinonimides." Journal of the American Chemical Society 139, no. 32:11138-11148. PNNL-SA-126328. doi:10.1021/jacs.7b05197
Lukoyanov D., N. Khadka, D.R. Dean, S. Raugei, L.C. Seefeldt, and B. Hoffman. 2017. "Photoinduced Reductive Elimination of H2 from the Nitrogenase Dihydride (Janus) State Involves a FeMo-cofactor-H2 Intermediate." Inorganic Chemistry 56, no. 4:2233-2240. PNNL-SA-123286. doi:10.1021/acs.inorgchem.6b02899
Tan S., A. Argondizzo, J. Ren, L. Liu, J. Zhao, and H. Petek. 2017. "Plasmonic Coupling at a Metal/Semiconductor Interface." Nature Photonics 11. doi:10.1038/s41566-017-0049-4
Shi Y., H. Sun, W.A. Al-Saidi, M. Nguyen, C. Wang, K. Ho, and J. Yang, et al. 2017. "Role of Surface Stress on the Reactivity of Anatase TiO2(001)." Journal of Physical Chemistry Letters 8, no. 8:1764â1771. doi:10.1021/acs.jpclett.7b00181
Rangarajan S., C.T. Maravelias, and E. Mavrikakis. 2017. "Sequential-Optimization-Based Framework for Robust Modeling and Design of Heterogeneous Catalytic Systems." Journal of Physical Chemistry C 121, no. 46:25847â25863. doi:10.1021/acs.jpcc.7b08089
Davidson S.D., K.A. Spies, D. Mei, L. Kovarik, I.V. Kutnyakov, X.S. Li, and V. Dagle, et al. 2017. "Steam Reforming of Acetic Acid over Co-supported Catalysts: Coupling Ketonization for Greater Stability." ACS Sustainable Chemistry & Engineering 5, no. 10:9136-9149. PNNL-SA-125545. doi:10.1021/acssuschemeng.7b02052
Shi Y., H. Sun, M. Nguyen, C. Wang, K. Ho, W.A. Al-Saidi, and J. Zhao. 2017. "Structures of Defects on Anatase TiO2(001) Surfaces." Nanoscale 9, no. 32:11553. doi:10.1039/c7nr02458d
Liu Y., F. Goeltl, I. Ro, M.R. Ball, C. Sener, I. Barbosa Araga, and D. Zanchet, et al. 2017. "Synthesis Gas Conversion over Rh-Based Catalysts Promoted by Fe and Mn." ACS Catalysis 7, no. 7:4550â4563. doi:10.1021/acscatal.7b01381
Szilvasi T., and N. Bao. 2017. "The Role of Anions in Adsorbate-induced Anchoring Transitions of Liquid Crystals on Surfaces with Discrete Cation Binding Sites." Soft Matter 14. doi:10.1039/c7sm01981e
Mamun M.G., E.A. Walker, M. Faheem, J.Q. Bond, and A. Heyden. 2017. "Theoretical Investigation of the Hydrodeoxygenation of Levulinic Acid to ?-Valerolactone over Ru(0001)." ACS Catalysis 7, no. 1:215â228. doi:10.1021/acscatal.6b02548
Gilroy K.D., A.O. Elnabawy, T. Yang, L.T. Roling, J. Howe, E. Mavrikakis, and Y. Xia. 2017. "Thermal Stability of Metal Nanocrystals: An Investigation of the Surface and Bulk Reconstructions of Pd Concave Icosahedra." Nano Letters 17. doi:10.1021/acs.nanolett.7b00844
Ammal S., and A. Heyden. 2017. "Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction." Chemie Ingenieur Technik 89, no. 10:1343â1349. doi:10.1002/cite.201700046
Roling L.T., and E. Mavrikakis. 2017. "Toward Rational Nanoparticle Synthesis: Predicting Surface Intermixing in Bimetallic Alloy Nanocatalysts." Nanoscale 9. doi:10.1039/c7nr04779g
Roling L.T., and M. Zavarin. 2017. "Toward Rational Nanoparticle Synthesis: Predicting Surface Intermixing in Bimetallic Alloy Nanocatalysts." Nanoscale 9. doi:10.1039/c7nr04779g
Roling L.T., and M. Mavrikakis. 2017. "Toward Rational Nanoparticle Synthesis: Predicting Surface Intermixing in Bimetallic Alloy Nanocatalysts." Nanoscale 9. doi:10.1039/c7nr04779g
Tan S., L. Liu, Y. Dai, J. Ren, J. Zhao, and H. Petek. 2017. "Ultrafast Plasmon-Enhanced Hot Electron Generation at Ag Nanocluster/Graphite Heterojunctions." Journal of the American Chemical Society. doi:10.1021/jacs.7b01079
Vara M., L.T. Roling, X. Wang, A.O. Elnabawy, Z. Hood, M. Chi, and E. Mavrikakis, et al. 2017. "Understanding the Thermal Stability of PalladiumâPlatinum CoreâShell Nanocrystals by In Situ Transmission Electron Microscopy and Density Functional Theory." ACS Nano 11, no. 5:4571â4581. doi:10.1021/acsnano.6b08692

2016

Fang Z., P. Zetterholm, and D.A. Dixon. 2016. "1,2-Ethanediol and 1,3-Propanediol Conversions over (MO3)3 (M =." Journal of Physical Chemistry A 120, no. 11:1897â1907. doi:10.1021/acs.jpca.6b00158
Hou X., L. Yan, T. Huang, Y. Hong, S. Miao, X. Peng, and Y. Liu, et al. 2016. "A Density Functional Theory Study on Structures, Stabilities, and Electronic and Magnetic Properties of AunC (n = 1â9) Clusters." Chemical Physics 42. doi:10.1016/j.chemphys.2016.03.009
Herron J.A., Y. Morikawa, and E. Mavrikakis. 2016. "Ab Initio Molecular Dynamics of Solvation Effects on Reactivity at Electrified Interfaces." Proceedings of the National Academy of Sciences of the United States of America 113, no. 34:E4937-E4945. doi:10.1073/pnas.1604590113
Plauck A.D., E.E. Stangland, J.A. Dumesic, and E. Mavrikakis. 2016. "Active Sites and Mechanisms for H2O2 Decomposition over Pd Catalysts." Proceedings of the National Academy of Sciences of the United States of America 113, no. 14:E1973âE1982. doi:10.1073/pnas.1602172113
Yeh Y., R.J. Gorte, S. Rangarajan, and E. Mavrikakis. 2016. "Adsorption of Small Alkanes on ZSM-5 Zeolites: Influence of BrÃ¸nsted Sites." Journal of Physical Chemistry C 120, no. 22:12132â12138. doi:10.1021/acs.jpcc.6b03855
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
Alexopoulos K, MS Lee, Y Liu, Y Zhi, Y Liu, MF Reyniers, GB Marin, VA Glezakou, RJ Rousseau, and JA Lercher.2016."Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy and Adsorption Free Energy of Ethanol in H-ZSM-5."Journal of Physical Chemistry C 120(13):7172-7182. doi:10.1021/acs.jpcc.6b00923
Fang Z, JH Both, S Li, S Yue, E Apra, M Keceli, AF Wagner, and DA Dixon.2016."Benchmark Calculations of Energetic Properties of Groups 4 and 6 Transition Metal Oxide Nanoclusters Including Comparison to Density Functional Theory."Journal of Chemical Theory and Computation 12(8):36893710. doi:10.1021/acs.jctc.6b00464
Wang C., Y. Ma, J. Chen, S. Jiang, Y. Liu, H. Wen, and Y. Feng, et al. 2016. "Bidirectional Interaction of Alanine with Sulfuric Acid in the Presence of Water and the Atmospheric Implication." Journal of Physical Chemistry A 120, no. 15. doi:10.1021/acs.jpca.5b11678
Xu L., X. Yao, A. Khan, and E. Mavrikakis. 2016. "Chloroform Hydrodechlorination over PalladiumâGold Catalysts: A First-Principles DFT Study." ChemCatChem 8, no. 9:1739â1746. doi:10.1002/cctc.201600144
Adinehnia M., B. Borders, M. Ruf, B. Chilukuri, K.W. Hipps, and U. Mazur. 2016. "Comprehensive structureâFunction Correlation of Photoactive Ionic p-Conjugated Supermolecular Assemblies: an Experimental and Computational Study." Journal of Materials Chemistry C 4, no. 43:10223-10239. doi:10.1039/C6TC03957J
Huang S., Y. Fang, B.`. Wang, B.E. Wilson, N. Tran, D.G. Truhlar, and A. Stein. 2016. "Conduction and Surface Effects in Cathode Materials: Li8ZrO6 and Doped Li8ZrO6." Journal of Physical Chemistry C 120. doi:10.1021/acs.jpcc.6b02077
Rippy KC, EV Bukovsky, TT Clikeman, YS Chen, GL Hou, XB Wang, A Popov, OV Boltalina, and SH Strauss.2016."Copper Causes Regiospecific Formation of C4F8-Containing Six-Membered Rings and their Defluorination/Aromatization to C4F4-Containing Rings in Triphenylene/1,4-C4F8I2 Reactions."Chemistry - A European Journal 22(3):874-877. doi:10.1002/chem.201504291
Rippy K.C., E.V. Bukovsky, T.T. Clikeman, Y. Chen, G. Hou, X.B. Wang, and A. Popov, et al. 2016. "Copper Causes Regiospecific Formation of C4F8-Containing Six-Membered Rings and their Defluorination/Aromatization to C4F4-Containing Rings in Triphenylene/1,4-C4F8I2 Reactions." Chemistry - A European Journal 22, no. 3:874-877. PNNL-SA-111662. doi:10.1002/chem.201504291
Matanovic I., K. Artyushkova, M.B. Strand, M.J. Dzara, S. Pylypenko, and P. Atanassov. 2016. "Core Level Shifts of Hydrogenated Pyridinic and Pyrrolic Nitrogen in the Nitrogen-Containing Graphene-Based Electrocatalysts: In-Plane vs Edge Defects." Journal of Physical Chemistry C 120, no. 51:29225â29232. doi:10.1021/acs.jpcc.6b09778
Song W., Y. Liu, E. Barath, L. Wang, C. Zhao, D. Mei, and J.A. Lercher. 2016. "Dehydration of 1-octadecanol over H-BEA: A combined experimental and computational study." ACS Catalysis 6, no. 2:878-889. PNNL-SA-111205. doi:10.1021/acscatal.5b01217
Song W, Y Liu, E Barath, L Wang, C Zhao, D Mei, and JA Lercher.2016."Dehydration of 1-octadecanol over H-BEA: A combined experimental and computational study."ACS Catalysis 6(2):878-889. doi:10.1021/acscatal.5b01217
Scaranto J., and E. Mavrikakis. 2016. "Density Functional Theory Studies of HCOOH Decomposition on Pd(111)." Surface Science 650. doi:10.1016/j.susc.2015.11.020
Rangarajan S., and E. Mavrikakis. 2016. "DFT Insights into the Competitive Adsorption of Sulfur- and Nitrogen-Containing Compounds and Hydrocarbons on Co-Promoted Molybdenum Sulfide Catalysts." ACS Catalysis 6. doi:10.1021/acscatal.6b00058
Roling L.T., J.A. Herron, W. Budiman, P.A. Ferrin, and E. Mavrikakis. 2016. "Dimethyl Ether Electro-oxidation on Platinum Surfaces." Nano Energy. doi:10.1016/j.nanoen.2016.02.041
Hibbitts D.D., D.W. Flaherty, and E. Iglesia. 2016. "Effects of Chain Length on the Mechanism and Rates of Metal-Catalyzed Hydrogenolysis of n-Alkanes." Journal of Physical Chemistry C 120, no. 15:8125â8138. doi:10.1021/acs.jpcc.6b00323
Faheem M., M. Saleheen, J. Lu, and A. Heyden. 2016. "Ethylene Glycol Reforming on Pt(111): First-principles Microkinetic Modeling in Vapor and Aqueous Phases." Catalysis Science & Technology 6, no. 23:8242-8256. doi:10.1039/C6CY02111E
Perry A., S. Babanova, I. Matanovic, A. Neumman, A. Serov, K. Artyushkova, and P. Atanassov. 2016. "Evaluation of Pt Alloys as Electrocatalysts for Oxalic Acid Oxidation: A Combined Experimental and Computational Study." Journal of the Electrochemical Society 163, no. 9:H787-H795. doi:10.1149/2.0861609jes
Winston M.S., E.R. Batista, P. Yang, A.M. Tondreau, and J.M. Boncella. 2016. "Extending Stannyl Anion Chemistry to the Actinides: Synthesis and Characterization of a UraniumâTin Bond." Inorganic Chemistry 55, no. 11:5534â5539. doi:10.1021/acs.inorgchem.6b00543
Wu D., M.P. Prange, F. Gao, and S.N. Kerisit. 2016. "First-Principles Search for Efficient Activators for LaI3." Journal of Luminescence 176. PNNL-SA-113759. doi:10.1016/j.jlumin.2016.03.023
Liu L., and J. Zhao. 2016. "Formaldehyde Adsorption and Decomposition on Rutile (110): A First-Principles Study." Surface Science 62. doi:10.1016/j.susc.2015.12.036
Duanmu K., O. Roberto-Neto, F.B. Machado, J.A. Hansen, J. Shen, P. Piecuch, and D.G. Truhlar. 2016. "Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn 0, Â± 1, n = 1-7." Journal of Physical Chemistry C 120, no. 24:13275â13286. doi:10.1021/acs.jpcc.6b03080
Sun H., B. Li, and J. Zhao. 2016. "Half-metallicity in 2D Organometallic Honeycomb Frameworks." Journal of Physics: Condensed Matter 28. doi:10.1088/0953-8984/28/42/425301
Scaranto J., and E. Mavrikakis. 2016. "HCOOH Decomposition on Pt(111): A DFT Study." Surface Science 68. doi:10.1016/j.susc.2015.09.023
Tacey S.A., L. Xu, E. Mavrikakis, and J.J. Schauer. 2016. "Heterogeneous Reduction Pathways for Hg(II) Species on Dry Aerosols: A First-Principles Computational Study." Journal of Physical Chemistry A 120, no. 13:2106â2113. doi:10.1021/acs.jpca.5b12769
Serov A., T. Asset, M. Padilla, I. Matanovic, U. Martinez, A. Roy, and K. Artyushkova, et al. 2016. "Highly-Active PdâCu Electrocatalysts for Oxidation of Ubiquitous Oxygenated Fuels." Applied Catalysis. B, Environmental 191. doi:10.1016/j.apcatb.2016.03.016
Valiev M, S Deng, and XB Wang.2016."How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN? Water Clusters."Journal of Physical Chemistry B 120(8):1518-1525. doi:10.1021/acs.jpcb.5b07257
Montemore M.M., O. Andreussi, and J.W. Medlin. 2016. "Hydrocarbon Adsorption in an Aqueous Environment: A Computational Study of Alkyls on Cu(111)." Journal of Chemical Physics 145. doi:10.1063/1.4961027
Merte L.R., Y. Bai, H. Zeuthen, G. Peng, L. Lammich, F. Besenbacher, and E. Mavrikakis, et al. 2016. "Identification of O-rich Structures on Platinum(111)-Supported Ultrathin Iron Oxide Films." Surface Science 652. doi:10.1016/j.susc.2015.12.031
Castro K.P., T.T. Clikeman, N.J. DeWeerd, E.V. Bukovsky, K.C. Rippy, I.V. Kuvychko, and G. Hou, et al. 2016. "Incremental Tuning Up of Fluorous Phenazine Acceptors." Chemistry - A European Journal 22, no. 12:3930â3936. PNNL-SA-114770. doi:10.1002/chem.201504122
Castro KP, TT Clikeman, NJ DeWeerd, EV Bukovsky, KC Rippy, IV Kuvychko, GL Hou, YS Chen, XB Wang, SH Strauss, and OV Boltalina.2016."Incremental Tuning Up of Fluorous Phenazine Acceptors."Chemistry - A European Journal 22(12):39303936. doi:10.1002/chem.201504122
Sun J., R.A. Baylon, C. Liu, D. Mei, K.J. Martin, P. Venkitasubramanian, and Y. Wang. 2016. "Key Roles of Lewis Acid-base Pairs on ZnxZryOz in Direct Ethanol/Acetone to Isobutene Conversion." Journal of the American Chemical Society 138, no. 2:507-517. PNNL-SA-114858. doi:10.1021/jacs.5b07401
Sun J, RA Baylon, C Liu, D Mei, KJ Martin, P Venkitasubramanian, and Y Wang.2016."Key Roles of Lewis Acid-base Pairs on ZnxZryOz in Direct Ethanol/Acetone to Isobutene Conversion."Journal of the American Chemical Society 138(2):507-517. doi:10.1021/jacs.5b07401
Knaeble W.J., and E. Iglesia. 2016. "Kinetic and Theoretical Insights into the Mechanism of Alkanol Dehydration on Solid BrÃ¸nsted Acid Catalysts." Journal of Physical Chemistry C 120, no. 6:3371â3389. doi:10.1021/acs.jpcc.5b11127
Tang B., S. Huang, Y. Fang, J. Hu, C. Malonzo, D.G. Truhlar, and A. Stein. 2016. "Mechanism of Electrochemical Lithiation of a Metal-organic Framework without Redoxactive Nodes." Journal of Chemical Physics 144, no. 19. doi:10.1063/1.4948706
Yu H., X. He, and D.G. Truhlar. 2016. "MN15-L: A New Local Exchange-Correlation Functional for KohnâSham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids." Journal of Chemical Theory and Computation 12, no. 3:1280-1293. doi:10.1021/acs.jctc.5b01082
Fast JD, LK Berg, K Zhang, RC Easter, Jr, RA Ferrare, J Hair, CA Hostetler, Y Liu, I Ortega, A Sedlacek, JE Shilling, MKB Shrivastava, SR Springston, JM Tomlinson, RM Volkamer, JM Wilson, RA Zaveri, and A Zelenyuk-Imre.2016."Model Representations of Aerosol Layers Transported from North America over the Atlantic Ocean during the Two-Column Aerosol Project."Journal of Geophysical Research. D. (Atmospheres) 121(16):9814-9848. doi:10.1002/2016JD025248
Fast J.D., L.K. Berg, K. Zhang, R.C. Easter, R.A. Ferrare, J. Hair, and C.A. Hostetler, et al. 2016. "Model Representations of Aerosol Layers Transported from North America over the Atlantic Ocean during the Two-Column Aerosol Project." Journal of Geophysical Research. D. (Atmospheres) 121, no. 16:9814-9848. PNNL-SA-119932. doi:10.1002/2016JD025248
Guo H., W.A. Al-Saidi, J. Yang, and J. Zhao. 2016. "Nano-scale Polarânonpolar Oxide Heterostructures for Photocatalysis." Nanoscale 8, no. 11:6057-6063. doi:10.1039/c5nr08689b
Sun H., and J. Zhao. 2016. "New Family of Dirac and Weyl Semimetals in XAuTe (X = Na, K, Rb) Ternary Honeycomb Compounds." Science China. Physics, Mechanics & Astronomy 59. doi:10.1007/s11433-016-0174-6
Yu H., W. Zhang, P. Verma, X. He, and D.G. Truhlar. 2016. "Nonseparable ExchangeâCorrelation Functional for Molecules, Including Homogeneous Catalysis Involving Transition Metals." Physical Chemistry Chemical Physics. PCCP 17. doi:10.1039/c5cp01425e
Li S., J. Scaranto, and M. Zavarin. 2016. "On the Structure Sensitivity of Formic Acid Decomposition on Cu Catalysts." Topics in Catalysis 59, no. 17:1580â1588. doi:10.1007/s11244-016-0672-1
Varga Z., R. Meana Paneda, G. Song, Y.Y. Paukku, and D.G. Truhlar. 2016. "Potential energy surface of triplet N2O2." Journal of Chemical Physics 144, no. 2:24310. doi:10.1063/1.4939008
Graham T., R.S. Renslow, N. Govind, and S.R. Saunders. 2016. "Precursor Ion-Ion Aggregation in the Brust-Schiffrin Synthesis of Alkanethiol Nanoparticles." Journal of Physical Chemistry C 120, no. 35:19837-19847. PNNL-SA-117643. doi:10.1021/acs.jpcc.6b06155
Graham T, RS Renslow, N Govind, and SR Saunders.2016."Precursor Ion-Ion Aggregation in the Brust-Schiffrin Synthesis of Alkanethiol Nanoparticles."Journal of Physical Chemistry C 120(35):19837-19847. doi:10.1021/acs.jpcc.6b06155
Hibbitts D.D., E. Dybeck, T. lawlor, M. Neurock, and E. Iglesia. 2016. "Preferential Activation of CO Near Hydrocarbon Chains During FischerâTropsch Synthesis on Ru." Journal of Catalysis 337. doi:10.1016/j.jcat.2016.01.010
Cui C., J. Han, X. Zhu, X. Liu, H. Wang, D. Mei, and Q. Ge. 2016. "Promotional Effect of Surface Hydroxyls on Electrochemical Reduction of CO2 over SnOx/Sn electrode." Journal of Catalysis 343. PNNL-SA-114799. doi:10.1016/j.jcat.2015.12.001
Cui C, J Han, X Zhu, X Liu, H Wang, D Mei, and Q Ge.2016."Promotional Effect of Surface Hydroxyls on Electrochemical Reduction of CO2 over SnOx/Sn electrode."Journal of Catalysis 343:257-265. doi:10.1016/j.jcat.2015.12.001
Hibbitts D.D., and M. Neurock. 2016. "Promotional Effects of Chemisorbed Oxygen and Hydroxide in the Activation of CâH and OâH Bonds Over Transition Metal Surfaces." Surface Science 650. doi:10.1016/j.susc.2016.01.012
Matanovic I., S. Babanova, M. Chavez, and P. Atanassov. 2016. "ProteinâSupport Interactions for Rationally Designed Bilirubin Oxidase Based Cathode: A Computational Study." Journal of Physical Chemistry C 120, no. 15:3634â3641. doi:10.1021/acs.jpcb.6b01616
Deshlahra P., and E. Iglesia. 2016. "Reactivity and Selectivity Descriptors for the Activation of C-H Bonds in Hydrocarbons and Oxygenates on Metal Oxides." Journal of Physical Chemistry C 120, no. 30:16741â16760. doi:10.1021/acs.jpcc.6b04604
Kelley M.P., P. Yang, S.B. Clark, and A.E. Clark. 2016. "Structural and Thermodynamic Properties of the CmIII Ion Solvated by Water and Methanol." Inorganic Chemistry 55, no. 10:4992â4999. doi:10.1021/acs.inorgchem.6b00477
Nandi G., B. Chilukuri, K.W. Hipps, and U. Mazur. 2016. "Surface Directed Reversible Imidazole Ligation to Nickel(II) Octaethylporphyrin at the Solution/Solid Interface: a Single Molecule Level Study." Physical Chemistry Chemical Physics. PCCP 18, no. 30:20819-20829. doi:10.1039/C6CP04454A
Yang X., L.T. Roling, M. Vara, A.O. Elnabawy, M. Zhao, Z. Hood, and S. Bao, et al. 2016. "Synthesis and Characterization of Pt-Ag Alloy Nanocages with Enhanced Activity and Durability toward Oxygen Reduction." Nano Letters 16, no. 10:6644â6649. doi:10.1021/acs.nanolett.6b03395
Zhao M., L. Figueroa-Cosme, A.O. Elnabawy, M. Vara, X. Yang, L.T. Roling, and M. Chi, et al. 2016. "Synthesis and Characterization of Ru Cubic Nanocages with a Face-Centered Cubic Structure by Templating with Pd Nanocubes." Nano Letters 16, no. 8:5310â5317. doi:10.1021/acs.nanolett.6b02795
Zhang S., C. Wang, X. Cui, Y. Wang, A. Argondizzo, J. Zhao, and H. Petek. 2016. "Time-resolved Photoemission Study of the Electronic Structure and Dynamics of Chemisorbed Alkali Atoms on Ru(0001)." Physical Review B 93, no. 4:045401. doi:10.1103/PhysRevB.93.045401
Reshetenko T., A. Serov, K. Artyushkova, I. Gonzales, and S. Stariha. 2016. "Tolerance of Non-Platinum Group Metals Cathodes Proton Exchange Membrane Fuel Cells to Air Contaminants." Journal of Power Sources 324. doi:10.1016/j.jpowsour.2016.05.090
Deshlahra P., and E. Iglesia. 2016. "Toward More Complete Descriptors of Reactivity in Catalysis by Solid Acids." ACS Catalysis 6, no. 8:5386â5392. doi:10.1021/acscatal.6b01402
Roling L.T., J. Scaranto, J.A. Herron, H. Yu, S. Choi, N.L. Abbott, and E. Mavrikakis. 2016. "Towards First-Principles Molecular Design of Liquid Crystal-Based Chemoresponsive Systems." Nature Communications 7. doi:10.1038/ncomms13338
Huang S., B.E. Wilson, W.H. Smyrl, D.G. Truhlar, and A. Stein. 2016. "Transition-Metal-Doped M-Li8ZrO6 (M = Mn, Fe, Co, Ni, Cu, Ce) as High-Specific-Capacity Li-Ion Battery Cathode Materials: Synthesis, Electrochemistry, and Quantum Mechanical Characterization." Chemistry of Materials 28, no. 3:746â755. doi:10.1021/acs.chemmater.5b03554
Guo H., W.A. Al-Saidi, and J. Zhao. 2016. "Tunability of the Two-dimensional Electron Gas at the LaAlO3/SrTiO3 Interface by Strain-induced Ferroelectricity." Physical Chemistry Chemical Physics. PCCP 18, no. 41:28474-28484. doi:10.1039/C6CP04769F
Chu W., W.A. Al-Saidi, Q. Zheng, Y. Xie, Z. Lan, O. Prezhdo, and H. Petek, et al. 2016. "Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface." Journal of the American Chemical Society 138, no. 41:13740â13749. doi:10.1021/jacs.6b08725
Walker E.A., S. Ammal, G.A. Terejanu, and A. Heyden. 2016. "Uncertainty Quantification Framework Applied to the WaterâGas Shift Reaction over Pt-Based Catalysts." Journal of Physical Chemistry C 120, no. 19:10328â10339. doi:10.1021/acs.jpcc.6b01348

2015

Choi S., J.A. Herron, J. Scaranto, H. Huang, Y. Wang, X. Xia, and T. Lv, et al. 2015. "A Comprehensive Study of Formic Acid Oxidation on Palladium Nanocrystals with Different Types of Facets and Twin Defects." ChemCatChem 7, no. 14:2077-2084. doi:10.1002/cctc.201500094
Choi S, JA Herron, J Scaranto, H Huang, Y Wang, X Xia, T Lv, J Park, HC Peng, M Mavrikakis, and Y Xia.2015."A Comprehensive Study of Formic Acid Oxidation on Palladium Nanocrystals with Different Types of Facets and Twin Defects."ChemCatChem 7(14):2077-2084. doi:10.1002/cctc.201500094
San L.K., E.V. Bukovsky, B.W. Larson, J.B. Whitaker, S. Deng, N. Kopidakis, and G. Rumbles, et al. 2015. "A faux hawk fullerene with PCBM-like properties." Chemical Science 6, no. 3:1801-1815. PNNL-SA-105706. doi:10.1039/c4sc02970d
San LK, EV Bukovsky, BW Larson, JB Whitaker, S Deng, N Kopidakis, G Rumbles, AA Popov, YS Chen, XB Wang, OV Boltalina, and SH Strauss.2015."A faux hawk fullerene with PCBM-like properties."Chemical Science 6(3):1801-1815. doi:10.1039/c4sc02970d
Lin X., Y. Liu, T. Huang, J. Chen, S. Jiang, and W. Huang. 2015. "A Flexible Transition State Searching Method for Atmospheric Reaction Systems." Chemical Physics 450-451. doi:10.1016/j.chemphys.2015.02.002
Lin XX, YR Liu, T Huang, J Chen, S Jiang, and W Huang.2015."A Flexible Transition State Searching Method for Atmospheric Reaction Systems."Chemical Physics 450-451:21-31. doi:10.1016/j.chemphys.2015.02.002
Sun H, and GG Vaghjiani.2015."Ab Initio Kinetics and Thermal Decomposition Mechanism of Mononitrobiuret and 1,5-Dinitrobiuret."Journal of Chemical Physics 142:204301. doi:10.1063/1.4921378
Rangarajan S., and E. Mavrikakis. 2015. "Adsorption of Nitrogen- and Sulfur-Containing Compounds on NiMoS for Hydrotreating Reactions: A DFT and vdW-Corrected Study." AIChE Journal 61, no. 12:4036â4050. doi:10.1002/aic.15025
Singha K., F.D. Day-Lewis, T.C. Johnson, and L.D. Slater. 2015. "Advances in interpretation of subsurface processes with time-lapse electrical imaging." Hydrological Processes 29, no. 6:1549-1576. PNNL-SA-110809. doi:10.1002/hyp.10280
Singha K, FD Day-Lewis, TC Johnson, and LD Slater.2015."Advances in interpretation of subsurface processes with time-lapse electrical imaging."Hydrological Processes 29(6):15-49-1576. doi:10.1002/hyp.10280
Lang M., R. Devanathan, M. Toulemonde, and C. Trautmann. 2015. "Advances in Understanding of Swift Heavy-Ion Tracks in Complex Ceramics." Current Opinion in Solid State and Materials Science 19, no. 1:39-48. PNNL-SA-105245. doi:10.1016/j.cossms.2014.10.002
Lang M, R Devanathan, M Toulemonde, and C Trautmann.2015."Advances in Understanding of Swift Heavy-Ion Tracks in Complex Ceramics."Current Opinion in Solid State and Materials Science 19(1):39-48. doi:10.1016/j.cossms.2014.10.002
Zhang Y., J. Yu, Y. Yeh, R.J. Gorte, S. Rangarajan, and E. Mavrikakis. 2015. "An Adsorption Study of CH4 on ZSM-5, MOR, and ZSM-12 Zeolites." Journal of Physical Chemistry C 119, no. 52:28970â28978. doi:10.1021/acs.jpcc.5b09571
Meana-Paneda R., Y.Y. Paukku, K. Duanmu, P. Norman, T.E. Schwartzentruber, and D.G. Truhlar. 2015. "Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) a-Quartz Exposed to Atomic and Molecular Oxygen." Journal of Physical Chemistry C 119, no. 17:9287â9301. doi:10.1021/acs.jpcc.5b00120
Meana-Paneda R, YY Paukku, K Duanmu, P Norman, TE Schwartzentruber, and DG Truhlar.2015."Atomic Oxygen Recombination at Surface Defects on Reconstructed (0001) ?-Quartz Exposed to Atomic and Molecular Oxygen."Journal of Physical Chemistry C 119(17):92879301. doi:10.1021/acs.jpcc.5b00120
Dass A, S Theivendran, PR Nimmala, C Kumara, VR Jupally, A Fortunelli, L Sementa, G Barcaro, X Zuo, and BC Noll.2015."Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis."Journal of the American Chemical Society 137(14):46104613. doi:10.1021/ja513152h
Varga Z., and D.G. Truhlar. 2015. "B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule." Inorganic Chemistry 54, no. 17:8552â8559. doi:10.1021/acs.inorgchem.5b01223
Varga Z, and DG Truhlar.2015."B2N2O4: Prediction of a Magnetic Ground State for a Light Main-Group Molecule."Inorganic Chemistry 54(17):85528559. doi:10.1021/acs.inorgchem.5b01223
Long P.E., K.H. Williams, J.A. Davis, P.M. Fox, M.J. Wilkins, S.B. Yabusaki, and Y. Fang, et al. 2015. "Bicarbonate Impact on U(VI) Bioreduction in a Shallow Alluvial Aquifer." Geochimica et Cosmochimica Acta 150. PNNL-SA-106900. doi:10.1016/j.gca.2014.11.013
Long PE, KH Williams, JA Davis, PM Fox, MJ Wilkins, SB Yabusaki, Y Fang, SR Waichler, ES Berman, M Gupta, DP Chandler, CJ Murray, AD Peacock, L Giloteaux, KM Handley, DR Lovley, and JF Banfield.2015."Bicarbonate Impact on U(VI) Bioreduction in a Shallow Alluvial Aquifer."Geochimica et Cosmochimica Acta 150:106-124. doi:10.1016/j.gca.2014.11.013
Matanovic I., S. Babanova, A. Perry, A. Serov, K. Artyushkova, and P. Atanassov. 2015. "Bio-inspired Design of Electrocatalysts for Oxalate Oxidation: a Combined Experimental and Computational Study of MnâNâC Catalysts." Physical Chemistry Chemical Physics. PCCP 17, no. 20:13235-13244. doi:10.1039/C5CP00676G
Matanovic I, S Babanova, A Perry, III, A Serov, K Artyushkova, and P Atanassov.2015."Bio-inspired Design of Electrocatalysts for Oxalate Oxidation: a Combined Experimental and Computational Study of MnNC Catalysts ."Physical Chemistry Chemical Physics. PCCP 17(20):13235-13244. doi:10.1039/C5CP00676G
Li W., H. Liu, T. Jian, G.V. Lopez, Z.A. Piazza, D. Huang, and T. Chen, et al. 2015. "Bond-bending Isomerism of Au2I3-: Competition Between Covalent Bonding and Aurophilicity." Chemical Science 7. doi:10.1039/C5SC03568F
Moore B, H Sun, N Govind, K Kowalski, and J Autschbach.2015."Charge-Transfer Versus Charge-Transfer-Like Excitations Revisited."Journal of Chemical Theory and Computation 11(7):3305-3320. doi:10.1021/acs.jctc.5b00335
Sun H, DJ Mowbray, A Migani, J Zhao, H Petek, and A Rubio.2015."Comparing Quasiparticle H2O Level Alignment on Anatase and Rutile TiO2."ACS Catalysis 5(7):42424254. doi:10.1021/acscatal.5b00529
Tussupbayev S, N Govind, KA Lopata, and CJ Cramer.2015."Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states."Journal of Chemical Theory and Computation 11(3):1102-1109. doi:10.1021/ct500763y
Schaef HT, JS Loring, VA Glezakou, QR Miller, J Chen, AT Owen, MS Lee, ES Ilton, AR Felmy, BP McGrail, and CJ Thompson.2015."Competitive Sorption of CO2 and H2O in 2:1 Layer Phyllosilicates."Geochimica et Cosmochimica Acta 16:248-257. doi:10.1016/j.gca.2015.03.027
Matyba P., A. Carr, C. Chen, D.L. Miller, G. Peng, M. Stefan, and E. Mavrikakis, et al. 2015. "Controlling the Electronic Structure of Graphene Using Surface-Adsorbate Interactions." Physical Review B 92. doi:10.1103/PhysRevB.92.041407
Feng M., H. Petek, Y. Shi, H. Sun, J. Zhao, F. Calaza, and M. Sterrer, et al. 2015. "Cooperative Chemisorption-Induced Physisorption of CO2 Molecules by Metal-Organic Chains." ACS Nano 9, no. 12:12124â12136. doi:10.1021/acsnano.5b05222
Clikeman TT, EV Bukovsky, XB Wang, YS Chen, G Rumbles, SH Strauss, and OV Boltalina.2015."Core Perylene Diimide Designs via Direct Bay and Ortho (Poly)trifluoromethylation: Synthesis, Isolation, X-ray Structures, Optical and Electronic Properties."European Journal of Organic Chemistry 2015(30):6641-6654. doi:10.1002/ejoc.201501024
Clikeman T.T., E.V. Bukovsky, X.B. Wang, Y. Chen, G. Rumbles, S.H. Strauss, and O.V. Boltalina. 2015. "Core Perylene Diimide Designs via Direct Bay and Ortho (Poly)trifluoromethylation: Synthesis, Isolation, X-ray Structures, Optical and Electronic Properties." European Journal of Organic Chemistry 2015, no. 30:6641-6654. PNNL-SA-112340. doi:10.1002/ejoc.201501024
Serov A., N.I. Andersen, A. Roy, I. Matanovic, K. Artyushkova, and P. Atanassov. 2015. "CuCo2O4 ORR/OER Bi-Functional Catalyst: Influence of Synthetic Approach on Performance." Journal of the Electrochemical Society 162, no. 4:F449-F454. doi:10.1149/2.0921504jes
Serov A, NI Andersen, A Roy, I Matanovic, K Artyushkova, and P Atanassov.2015."CuCo2O4 ORR/OER Bi-Functional Catalyst: Influence of Synthetic Approach on Performance."Journal of the Electrochemical Society 162(4):F449-F454. doi:10.1149/2.0921504jes
Sementa L, G Barcaro, A Dass, M Stener, and A Fortunelli.2015."Designing Ligand-Enhanced Optical Absorption of Thiolated Gold Nanoclusters ."Chemical Communications 51(37):7935-7938. doi:10.1039/C5CC01951F
Xie J, M McClellan, R Sun, SC Kohale, N Govind, and WL Hase.2015."Direct Dynamics Simulation of Dissociation of the [CH3--I--OH]- Ion-Molecule Complex."Journal of Physical Chemistry A 119(5):817-825. doi:10.1021/jp511898y
Kudernatsch W., G. Peng, H. Zeuthen, Y. Bai, L.R. Merte, L. Lammich, and F. Besenbacher, et al. 2015. "Direct Visualization of Catalytically Active Sites at the FeO-Pt(111) Interface." ACS Nano 9, no. 8:7804-7814. doi:10.1021/acsnano.5b02339
Kudernatsch W, G Peng, H Zeuthen, Y Bai, LR Merte, L Lammich, F Besenbacher, M Mavrikakis, and S Wendt.2015."Direct Visualization of Catalytically Active Sites at the FeO-Pt(111) Interface."ACS Nano 9(8):7804-7814. doi:10.1021/acsnano.5b02339
Wang Y., D. Mei, V.A. Glezakou, J. Li, and R.J. Rousseau. 2015. "Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles." 6. PNNL-SA-106120. doi:10.1038/ncomms7511
Fulton JL, N Govind, T Huthwelker, EJ Bylaska, A Vjunov, S Pin, and TD Smurthwaite.2015."Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-Ray Absorption Near-Edge Spectra of ?-Alumina, Sodium Aluminate, Aqueous Al3+(H2O)6, and Aqueous Al(OH)4-."Journal of Physical Chemistry B 119(26):8380-8388. doi:10.1021/jp511602n
Zhang W., L. Liu, L. Wan, L. Liu, L. Cao, F. Xu, and J. Zhao, et al. 2015. "Electronic Structures of Bare and Terephthalic Acid Adsorbed TiO2(110)-(1 x 2) Reconstructed Surfaces: Origin and Reactivity of the Band Gap States." Physical Chemistry Chemical Physics. PCCP 17, no. 31:20144-20153. doi:10.1039/C5CP01298H
Gould T.D., M.M. Montemore, A.M. Lubers, L.D. Ellis, A. Weimer, J.L. Falconer, and J.W. Medlin. 2015. "Enhanced Dry Reforming of Methane on Ni and Ni-Pt Catalysts Synthesized by Atomic Layer Deposition." Applied Catalysis. A, General 492. doi:10.1016/j.apcata.2014.11.037
Gould TD, MM Montemore, AM Lubers, LD Ellis, A Weimer, JL Falconer, and JW Medlin.2015."Enhanced Dry Reforming of Methane on Ni and Ni-Pt Catalysts Synthesized by Atomic Layer Deposition."Applied Catalysis. A, General 492:107116. doi:10.1016/j.apcata.2014.11.037
Zhang J., Z. Sun, and X.B. Wang. 2015. "Examining the Critical Roles of Protons in Facilitating Oxidation of Chloride Ions by Permanganates: A Cluster Model Study." Journal of Physical Chemistry A 119, no. 24:6244-6251. PNNL-SA-109436. doi:10.1021/acs.jpca.5b03328
Zhang J, Z Sun, and XB Wang.2015."Examining the Critical Roles of Protons in Facilitating Oxidation of Chloride Ions by Permanganates: A Cluster Model Study."Journal of Physical Chemistry A 119(24):6244-6251. doi:10.1021/acs.jpca.5b03328
Fischer SA, CJ Cramer, and N Govind.2015."Excited State Absorption from Real-Time Time-Dependent Density Functional Theory."Journal of Chemical Theory and Computation 11(9):4294-4303. doi:10.1021/acs.jctc.5b00473
Johnson TC, R Versteeg, JN Thomle, GE Hammond, X Chen, and JM Zachara.2015."Four-dimensional electrical conductivity monitoring of stage-driven river water intrusion: Accounting for water table effects using a transient mesh boundary and conditional inversion constraints."Water Resources Research 51(8):6177-6196. doi:10.1002/2014WR016129
Johnson T.C., R. Versteeg, J.N. Thomle, G.E. Hammond, X. Chen, and J.M. Zachara. 2015. "Four-dimensional electrical conductivity monitoring of stage-driven river water intrusion: Accounting for water table effects using a transient mesh boundary and conditional inversion constraints." Water Resources Research 51, no. 8:6177-6196. PNNL-SA-103949. doi:10.1002/2014WR016129
Clikeman T.T., S. Deng, A.A. Popov, X.B. Wang, S.H. Strauss, and O.V. Boltalina. 2015. "Fullerene Cyanation Does Not Always Increase Electron Affinity: Experimental and Theoretical Study." Physical Chemistry Chemical Physics. PCCP 17, no. 1:551-556. PNNL-SA-105674. doi:10.1039/C4CP04287E
Clikeman TT, S Deng, AA Popov, XB Wang, SH Strauss, and OV Boltalina.2015."Fullerene Cyanation Does Not Always Increase Electron Affinity: Experimental and Theoretical Study."Physical Chemistry Chemical Physics. PCCP 17(1):551-556. doi:10.1039/C4CP04287E
Gong Y., W.A. De Jong, and J.K. Gibson. 2015. "Gas Phase Uranyl Activation: Formation of a Uranium Nitrosyl Complex from Uranyl Azide." Journal of the American Chemical Society 137, no. 18:5911-5915. doi:10.1021/jacs.5b02420
Gong Y, WA De Jong, and JK Gibson.2015."Gas Phase Uranyl Activation: Formation of a Uranium Nitrosyl Complex from Uranyl Azide."Journal of the American Chemical Society 137(18):5911-5915. doi:10.1021/jacs.5b02420
Shrivastava M.B., R.C. Easter, X. Liu, A. Zelenyuk, B. Singh, K. Zhang, and P. Ma, et al. 2015. "Global transformation and fate of SOA: Implications of Low Volatility SOA and Gas-Phase Fragmentation Reactions." Journal of Geophysical Research. D. (Atmospheres) 120, no. 9:4169-4195. PNNL-SA-105095. doi:10.1002/2014JD022563
Shrivastava MKB, RC Easter, Jr, X Liu, A Zelenyuk, B Singh, K Zhang, PL Ma, D Chand, SJ Ghan, JL Jiminez, Q Zhang, JD Fast, PJ Rasch, and P Tiitta.2015."Global transformation and fate of SOA: Implications of Low Volatility SOA and Gas-Phase Fragmentation Reactions ."Journal of Geophysical Research. D. (Atmospheres) 120(9):4169-4195. doi:10.1002/2014JD022563
Peng X., Y. Liu, T. Huang, S. Jiang, and W. Huang. 2015. "Interaction of Gas Phase Oxalic Acid with Ammonia and its Atmospheric Implications." Physical Chemistry Chemical Physics. PCCP 17, no. 14:9552-9563. doi:10.1039/C5CP00027K
Peng XQ, YR Liu, T Huang, S Jiang, and W Huang.2015."Interaction of Gas Phase Oxalic Acid with Ammonia and its Atmospheric Implications ."Physical Chemistry Chemical Physics. PCCP 17(14):9552-9563. doi:10.1039/C5CP00027K
Zhai D., K. Lau, H. Wang, J. Wen, D. Miller, J. Lu, and F. Kang, et al. 2015. "Interfacial Effects on Lithium Superoxide Disproportionation in Li-O2 Batteries." Nano Letters 15, no. 2:1041-1046. doi:10.1021/nl503943z
Zhai D, KC Lau, HH Wang, J Wen, D Miller, J Lu, F Kang, B Li, W Yang, J Gao, E Indacochea, LA Curtiss, and K Amine.2015."Interfacial Effects on Lithium Superoxide Disproportionation in Li-O2 Batteries."Nano Letters 15(2):1041-1046. doi:10.1021/nl503943z
Zheng J, P Yan, M Gu, MJ Wagner, K Hays, J Chen, XS Li, CM Wang, J Zhang, J Liu, and J Xiao.2015."Interfacial Reaction Dependent Performance of Hollow Carbon NanoSphere - Sulfur composite as a cathode for Li-S battery."Frontiers in Energy Research 3:Article No. 25. doi:10.3389/fenrg.2015.00025
Banik S, L Ravichandran, J Brabec, I Hubac, K Kowalski, and J Pittner.2015."Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory."Journal of Chemical Physics 142(15):Article No. 114106. doi:10.1063/1.4914311
Jahanbekam A., B. Chilukuri, U. Mazur, and K.W. Hipps. 2015. "Kinetically Trapped Two-Component Self-Assembled Adlayer." Journal of Physical Chemistry C 119, no. 45:25364â25376. doi:10.1021/acs.jpcc.5b07120
Li Y., B.S. Zelakiewicz, T.C. Allison, and Y.J. Tong. 2015. "Measuring Level Alignment at the MetalâMolecule Interface by In Situ Electrochemical 13C NMR." ChemPhysChem 16, no. 4:747-751. doi:10.1002/cphc.201402889
Li Y, BS Zelakiewicz, TC Allison, and YJ Tong.2015."Measuring Level Alignment at the MetalMolecule Interface by In Situ Electrochemical 13C NMR."ChemPhysChem 16(4):747-751. doi:10.1002/cphc.201402889
Cai Q., J. Wang, Y. Wang, and D. Mei. 2015. "Mechanistic Insights into the Structure-Dependent Selectivity of Catalytic Furfural Conversion on Platinum Catalysts." AIChE Journal 6, no. 11:3812-3824. PNNL-SA-104546. doi:10.1002/aic.14902
Cai Q, J Wang, YG Wang, and D Mei.2015."Mechanistic Insights into the Structure-Dependent Selectivity of Catalytic Furfural Conversion on Platinum Catalysts."AIChE Journal 6(11):3812-3824. doi:10.1002/aic.14902
McCoy D., S.M. Burrows, R. Wood, D.P. Grosvenor, S. Elliott, P. Ma, and P.J. Rasch, et al. 2015. "Natural Aerosols Explain Seasonal and Spatial Patterns of Southern Ocean Cloud Albedo." Science Advances 1, no. 6:Art. No. e1500157. PNNL-SA-106456. doi:10.1126/sciadv.1500157
McCoy D, SM Burrows, R Wood, DP Grosvenor, S Elliott, PL Ma, PJ Rasch, and DL Hartmann.2015."Natural Aerosols Explain Seasonal and Spatial Patterns of Southern Ocean Cloud Albedo."Science Advances 1(6):Art. No. e1500157. doi:10.1126/sciadv.1500157
Hrovat D, GL Hou, XB Wang, and W Borden.2015."Negative Ion Photoelectron Spectroscopy Confirms the Prediction that 1,2,4,5-Tetraoxatetramethylenebenzene Has a Singlet Ground State."Journal of the American Chemical Society 137(28):9094-9099. doi:10.1021/jacs.5b04416
Hrovat D., G. Hou, X.B. Wang, and W. Borden. 2015. "Negative Ion Photoelectron Spectroscopy Confirms the Prediction that 1,2,4,5-Tetraoxatetramethylenebenzene Has a Singlet Ground State." Journal of the American Chemical Society 137, no. 28:9094-9099. PNNL-SA-109953. doi:10.1021/jacs.5b04416
Xu K., S. Jiang, Y. Zhu, T. Huang, Y. Liu, Y. Zhang, and Y. Lv, et al. 2015. "On the properties of Au2P3z (z = -1, 0, +1): analysis of geometry, interaction, and electron density." RSC Advances 5, no. 33:26071-26080. doi:10.1039/C5RA00131E
Xu KM, S Jiang, YP Zhu, T Huang, YR Liu, Y Zhang, YZ Lv, and W Huang.2015."On the properties of Au2P3z (z = ?1, 0, +1): analysis of geometry, interaction, and electron density ."RSC Advances 5(33):26071-26080. doi:10.1039/C5RA00131E
Chen K., Y. Shi, and J. Zhao. 2015. "Oxidation of Anatase TiO2(001) (1x4) Surface." Chinese Journal of Chemical Physics 28, no. 6:664. doi:10.1063/1674-0068/28/cjcp1505095
Li W., Y. Li, C. Xu, X.B. Wang, E.R. Vorpagel, and J. Li. 2015. "Periodicity, Electronic Structures, and Bonding of Gold Tetrahalides [AuX4](-) (X = F, CI, Br, I, At, Uus)." Inorganic Chemistry 54, no. 23:11157-11167. PNNL-SA-111437. doi:10.1021/acs.inorgchem.5b01489
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Zhang J., B. Zhou, Z. Sun, and X.B. Wang. 2015. "Photoelectron Spectroscopy and Theoretical Studies of Anion-pi Interactions: Binding Strength and Anion Specificity." Physical Chemistry Chemical Physics. PCCP 17, no. 5:3131-3141. PNNL-SA-105824. doi:10.1039/C4CP04687K
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Zhang L., L.T. Roling, X. Wang, M. Vara, M. Chi, J. Liu, and S. Choi, et al. 2015. "Platinum-based Nanocages with Subnanometer-thick Walls and Well-defined, Controllable Facets." Science 349, no. 6246:412-416. doi:10.1126/science.aab0801
Chilukuri B., M. Ghimire, R.N. Mcdougald, V. Nesterov, U. Mazur, M.A. Omary, and K.W. Hipps. 2015. "Polymorphic, Porous, and HostâGuest Nanostructures Directed by MonolayerâSubstrate Interactions: Epitaxial Self-Assembly Study of Cyclic Trinuclear Au(I) Complexes on HOPG at the SolutionâSolid Interface." Journal of Physical Chemistry C 119, no. 44:24844â24858. doi:10.1021/acs.jpcc.5b08171
Bhaskaran-Nair K, M Valiev, S Deng, WA Shelton, JR, K Kowalski, and XB Wang.2015."Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations."Journal of Chemical Physics 143(22):Article No. 224301.
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.
Deng S., X. Kong, and X.B. Wang. 2015. "Probing the early stages of salt nucleationâexperimental and theoretical investigations of sodium/potassium thiocyanate cluster anions." Journal of Chemical Physics 142, no. 2:Article No. 024313. PNNL-SA-105748. doi:10.1063/1.4905266
Deng S, X Kong, and XB Wang.2015."Probing the early stages of salt nucleationexperimental and theoretical investigations of sodium/potassium thiocyanate cluster anions."Journal of Chemical Physics 142(2):Article No. 024313. doi:10.1063/1.4905266
Xu K., T. Huang, Y. Liu, S. Jiang, Y. Zhang, Y. Lv, and Y. Gai, et al. 2015. "Probing the Structures and Electronic Properties of Dual-Phosphorus-Doped Gold Cluster Anions (AunP-2, n = 1â8): A Density functional Theory Investigation." Chemical Physics 456. doi:10.1016/j.chemphys.2015.04.019
Xu KM, T Huang, YR Liu, S Jiang, Y Zhang, YZ Lv, YB Gai, and W Huang.2015."Probing the Structures and Electronic Properties of Dual-Phosphorus-Doped Gold Cluster Anions (AunP-2, n = 18): A Density functional Theory Investigation."Chemical Physics 456:13-21. doi:10.1016/j.chemphys.2015.04.019
Pei S., S. Jiang, Y. Liu, T. Huang, K. Xu, H. Wen, and Y. Zhu, et al. 2015. "Properties of Ammonium IonâWater Clusters: Analyses of Structure Evolution, Noncovalent Interactions, and Temperature and Humidity Effects." Journal of Physical Chemistry A 119, no. 12:3035-3047. doi:10.1021/jp512323k
Pei ST, S Jiang, YR Liu, T Huang, KM Xu, H Wen, YP Zhu, and W Huang.2015."Properties of Ammonium IonWater Clusters: Analyses of Structure Evolution, Noncovalent Interactions, and Temperature and Humidity Effects."Journal of Physical Chemistry A 119(12):3035-3047. doi:10.1021/jp512323k
Dadras M.J., L. Shen, and A.N. Alexandrova. 2015. "Pt-Zn Clusters on Stoichiometric MgO(100) and TiO2(110): Dramatically Different Sintering Behavior." Journal of Physical Chemistry C 119, no. 11:6047-6055. doi:10.1021/jp512277x
Dadras MJ, L Shen, and AN Alexandrova.2015."Pt-Zn Clusters on Stoichiometric MgO(100) and TiO2(110): Dramatically Different Sintering Behavior."Journal of Physical Chemistry C 119(11):6047-6055. doi:10.1021/jp512277x
Zhang R, H Wang, DA Hegg, Y Qian, SJ Doherty, C Dang, PL Ma, PJ Rasch, and Q Fu.2015."Quantifying sources of black carbon in Western North America using observationally based analysis and an emission tagging technique in the Community Atmosphere Model."Atmospheric Chemistry and Physics 15(22):12805-12822. doi:10.5194/acp-15-12805-2015
Migani A., D.J. Mowbray, J. Zhao, and H. Petek. 2015. "Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H2O on TiO2(110)." Journal of Chemical Theory and Computation 11, no. 1:239â251. doi:10.1021/ct500779s
Migani A, DJ Mowbray, J Zhao, and H Petek.2015."Quasiparticle Interfacial Level Alignment of Highly Hybridized Frontier Levels: H2O on TiO2(110)."Journal of Chemical Theory and Computation 11(1):239251. doi:10.1021/ct500779s
Ammal S., and A. Heyden. 2015. "Reaction Kinetics of the Electrochemical Oxidation of CO and Syngas Fuels on a Sr2Fe1.5Mo0.5O6-d Perovskite Anode." Journal of Materials Chemistry A 3, no. 43:21618-21629. doi:10.1039/C5TA05056A
Babanova S., I. Matanovic, M. Chavez, and P. Atanassov. 2015. "Role of Quinones in Electron Transfer of PQQâGlucose Dehydrogenase AnodesâMediation or Orientation Effect." Journal of the American Chemical Society 137, no. 24:7754â7762. doi:10.1021/jacs.5b03053
Babanova S, I Matanovic, MS Chavez, and P Atanassov.2015."Role of Quinones in Electron Transfer of PQQGlucose Dehydrogenase AnodesMediation or Orientation Effect."Journal of the American Chemical Society 137(24):77547762. doi:10.1021/jacs.5b03053
Lv SS, YR Liu, T Huang, YJ Feng, S Jiang, and W Huang.2015."Stability of Hydrated Methylamine: Structural Characteristics and H2N···HO Hydrogen Bonds."Journal of Physical Chemistry A 119(16):3770-3779. doi:10.1021/acs.jpca.5b00616
Lv S., Y. Liu, T. Huang, Y. Feng, S. Jiang, and W. Huang. 2015. "Stability of Hydrated Methylamine: Structural Characteristics and H2NÂ·Â·Â·HâO Hydrogen Bonds." Journal of Physical Chemistry A 119, no. 16:3770-3779. doi:10.1021/acs.jpca.5b00616
Celik F.E., and M. Mavrikakis. 2015. "Stability of Surface and Subsurface Hydrogen on and in Au/Ni Near-Surface Alloys." Surface Science 640. doi:10.1016/j.susc.2015.01.001
Celik FE, and M Mavrikakis.2015."Stability of Surface and Subsurface Hydrogen on and in Au/Ni Near-Surface Alloys."Surface Science 640:190-197. doi:10.1016/j.susc.2015.01.001
Mei D, VM Lebarbier, R Xing, KO Albrecht, and RA Dagle.2015."Steam Reforming of Ethylene Glycol over MgAl2O4 Supported Rh, Ni, and Co Catalysts."ACS Catalysis 6(1):315-325. doi:10.1021/acscatal.5b01666
Fan J., D. Rosenfeld, Y. Yang, C. Zhao, L.R. Leung, and Z. Li. 2015. "Substantial Contribution of Anthropogenic Air Pollution to Catastrophic Floods in Southwest China." Geophysical Research Letters 42, no. 14:6066-6075. PNNL-SA-106517. doi:10.1002/2015GL064479
Fan J, D Rosenfeld, Y Yang, C Zhao, LYR Leung, and Z Li.2015."Substantial Contribution of Anthropogenic Air Pollution to Catastrophic Floods in Southwest China."Geophysical Research Letters 42(14):6066-6075. doi:10.1002/2015GL064479
Jaber-Ansari L., K.P. Puntambekar, S. Kim, M. Aykol, L. Luo, J. Wu, and B.D. Myers, et al. 2015. "Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene." Advanced Energy Materials. doi:10.1002/aenm.201500646
Jaber-Ansari L, KP Puntambekar, S Kim, M Aykol, L Luo, J Wu, BD Myers, H Iddir, JT Russell, SJ Saldana, R Kumar, MM Thackeray, LA Curtiss, VP Dravid, CM Wolverton, and MC Hersam.2015."Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene."Advanced Energy Materials 1500646. doi:10.1002/aenm.201500646
Argondizzo A., X. Cui, C. Wang, H. Sun, H. Shang, J. Zhao, and H. Petek. 2015. "Ultrafast Multiphoton Pump-probe Photoemission Excitation Pathways in Rutile TiO2(110)." Physical Review. B, Condensed Matter 91, no. 15:155429. doi:10.1103/PhysRevB.91.155429
Argondizzo A, X Cui, C Wang, H Sun, H Shang, J Zhao, and H Petek.2015."Ultrafast Multiphoton Pump-probe Photoemission Excitation Pathways in Rutile TiO2(110)."Physical Review. B, Condensed Matter 91(15):155429. doi:10.1103/PhysRevB.91.155429
Xu X., J. Zheng, and D.G. Truhlar. 2015. "Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations." Journal of the American Chemical Society 137, no. 25:8026â8029. doi:10.1021/jacs.5b04845
Xu X, J Zheng, and DG Truhlar.2015."Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations."Journal of the American Chemical Society 137(25):80268029. doi:10.1021/jacs.5b04845
Huang S., B.E. Wilson, B.`. Wang, Y. Fang, K. Buffington, A. Stein, and D.G. Truhlar. 2015. "Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacity." Journal of the American Chemical Society 137, no. 34:10992â11003. doi:10.1021/jacs.5b04690

2014

Nguyen V.T., P.T. Nguyen, L.X. Dang, D. Mei, C.D. Wick, and D.D. Do. 2014. "A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study." Molecular Simulation 40, no. 14:1113-1124. PNNL-SA-92554. doi:10.1080/08927022.2013.848280
Nguyen VT, PT Nguyen, LX Dang, D Mei, CD Wick, and DD Do.2014."A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study."Molecular Simulation 40(14):1113-1124. doi:10.1080/08927022.2013.848280
Samet M., X.B. Wang, and S.R. Kass. 2014. "A Preorganized Hydrogen Bond Network and Its Effect on Anion Stability." Journal of Physical Chemistry A 118, no. 31:5989-5993. PNNL-SA-103120. doi:10.1021/jp505308v
Samet M, XB Wang, and SR Kass.2014."A Preorganized Hydrogen Bond Network and Its Effect on Anion Stability."Journal of Physical Chemistry A 118(31):5989-5993. doi:10.1021/jp505308v
Zhong X.Y., L. Liu, X. Wang, H. Yu, G. Zhuang, D. Mei, and X. Li, et al. 2014. "A Radar-like Iron based Nanohybrid as an Efficient and Stable Electrocatalyst for Oxygen Reduction." Journal of Materials Chemistry A 2, no. 19:6703-6707. PNNL-SA-101716. doi:10.1039/C4TA00647J
Zhong XY, L Liu, X Wang, H Yu, G Zhuang, D Mei, X Li, and J Wang.2014."A Radar-like Iron based Nanohybrid as an Efficient and Stable Electrocatalyst for Oxygen Reduction."Journal of Materials Chemistry A 2(19):6703-6707. doi:10.1039/C4TA00647J
Montemore M.M., and J.W. Medlin. 2014. "A Unified Picture of Adsorption on Transition Metals through Different Atoms." Journal of the American Chemical Society 136, no. 26:9272-9275. doi:10.1021/ja504193w
Montemore MM, and JW Medlin.2014."A Unified Picture of Adsorption on Transition Metals through Different Atoms."Journal of the American Chemical Society 136(26):9272?9275. doi:10.1021/ja504193w
Rubert-Nason P., M. Mavrikakis, C.T. Maravelias, L.C. Grabow, and L.T. Biegler. 2014. "Advanced Solution Methods for Microkinetic Models of Catalytic Reactions: A Methanol Synthesis Case Study." AIChE Journal 60, no. 4:1336â1346. doi:10.1002/aic.14322
Rubert-Nason P, M Mavrikakis, CT Maravelias, LC Grabow, and LT Biegler.2014."Advanced Solution Methods for Microkinetic Models of Catalytic Reactions: A Methanol Synthesis Case Study."AIChE Journal 60(4):13361346. doi:10.1002/aic.14322
Wang XB, and SR 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(49):17332-17336. doi:10.1021/ja510914d
Wang X.B., and S.R. Kass. 2014. "Anion Aâ â¢ 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
Matanovic I., P. Atanassov, B. Kiefer, F. Garzon, and N.J. Henson. 2014. "Applicability of Density Functional Theory in Reproducing Accurate Vibrational Spectra of Surface Bound Species." Journal of Computational Chemistry 35, no. 26:1921â1929. doi:10.1002/jcc.23707
Matanovic I, P Atanassov, B Kiefer, F Garzon, and NJ Henson.2014."Applicability of Density Functional Theory in Reproducing Accurate Vibrational Spectra of Surface Bound Species."Journal of Computational Chemistry 35(26):19211929. doi:10.1002/jcc.23707
Santiago-Rodriguez Y., J.A. Herron, M.C. Curet-Arana, and M. Mavrikakis. 2014. "Atomic and Molecular Adsorption on Au(111)." Surface Science 627. doi:10.1016/j.susc.2014.04.012
Santiago-Rodriguez Y, JA Herron, MC Curet-Arana, and M Mavrikakis.2014."Atomic and Molecular Adsorption on Au(111)."Surface Science 627:57-69. doi:10.1016/j.susc.2014.04.012
Xie S, S Choi, N Lu, LT Roling, JA Herron, L Zhang, J Park, J Wang, MJ Kim, Z Xie, M Mavrikakis, and Y Xia.2014."Atomic Layer-by-Layer Deposition of Pt on Pd Nanocubes for Catalysts with Enhanced Activity and Durability toward Oxygen Reduction."Nano Letters 14(6):3570-3576. doi:10.1021/nl501205j
Xie S., S. Choi, N. Lu, L.T. Roling, J.A. Herron, L. Zhang, and J. Park, et al. 2014. "Atomic Layer-by-Layer Deposition of Pt on Pd Nanocubes for Catalysts with Enhanced Activity and Durability toward Oxygen Reduction." Nano Letters 14, no. 6:3570-3576. doi:10.1021/nl501205j
Miliordos E, E Apra, and SS Xantheas.2014."Benchmark Theoretical Study of the ?? Binding Energy in the Benzene Dimer."Journal of Physical Chemistry A 118(35):7568-7578. doi:10.1021/jp5024235
Shaikh N., M. Valiev, and S.V. Lymar. 2014. "Decomposition of Amino Diazeniumdiolates (NONOates): Molecular Mechanisms." Journal of Inorganic Biochemistry 141. PNNL-SA-89482. doi:10.1016/j.jinorgbio.2014.08.008
Shaikh N, M Valiev, and SV Lymar.2014."Decomposition of Amino Diazeniumdiolates (NONOates): Molecular Mechanisms ."Journal of Inorganic Biochemistry 141:28-35. doi:10.1016/j.jinorgbio.2014.08.008
Rousseau RJ, DA Dixon, BD Kay, and Z Dohnalek.2014."Dehydration, Dehydrogenation, and Condensation of Alcohols on Supported Oxide Catalysts Based on Cyclic (WO3)3 and (MoO3)3 Clusters."Chemical Society Reviews 43(22):7664-7680. doi:10.1039/c3cs60445d
Rousseau R.J., D.A. Dixon, B.D. Kay, and Z. Dohnalek. 2014. "Dehydration, Dehydrogenation, and Condensation of Alcohols on Supported Oxide Catalysts Based on Cyclic (WO3)3 and (MoO3)3 Clusters." Chemical Society Reviews 43, no. 22:7664-7680. PNNL-SA-99875. doi:10.1039/c3cs60445d
Farberow C.A., J.A. Dumesic, and M. Mavrikakis. 2014. "Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)." ACS Catalysis 4, no. 10:3307â3319. doi:10.1021/cs500668k
Farberow CA, JA Dumesic, and M Mavrikakis.2014."Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)."ACS Catalysis 4(10):33073319. doi:10.1021/cs500668k
Berardo E, H Hu, HJJ van Dam, SA Shevlin, SM Woodley, K Kowalski, and MA Zwijnenburg.2014."Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT."Journal of Chemical Theory and Computation 10(12):5538-5548. doi:10.1021/ct500787x
Gao Q, M Gu, A Nie, F Mashayek, CM Wang, GM Odegard, and R Shahbazian-Yassar.2014."Direct Evidence of Lithium-Induced Atomic Ordering in Amorphous TiO2 Nanotubes ."Chemistry of Materials 26(4):1660-1669. doi:10.1021/cm403951b
Ewbank JL, L Kovarik, CC Kenvin, and C Sievers.2014."Effect Of Preparation Methods On The Performance Of Co/Al2O3 Catalysts For Dry Reforming Of Methane."Green Chemistry 16(2):885-896. doi:10.1039/c3gc41782d
Liu B, L Cheng, LA Curtiss, and JP Greeley.2014."Effects of van der Waals Density Functional Corrections on Trends in Furfural Adsorption and Hydrogenation on Close-Packed Transition Metal Surfaces ."Surface Science 622:51-59. doi:10.1016/j.susc.2013.12.001
Liu B., L. Cheng, L.A. Curtiss, and J.P. Greeley. 2014. "Effects of van der Waals Density Functional Corrections on Trends in Furfural Adsorption and Hydrogenation on Close-Packed Transition Metal Surfaces." Surface Science 622. doi:10.1016/j.susc.2013.12.001
Matanovic I., F. Garzon, and N.J. Henson. 2014. "Electro-Reduction of Nitrogen on Molybdenum Nitride: Structure, Energetics, and Vibrational Spectra from DFT." Physical Chemistry Chemical Physics. PCCP 16, no. 7:3014-3026. doi:10.1039/c3cp54559h
Matanovic I, F Garzon, and NJ Henson.2014."Electro-Reduction of Nitrogen on Molybdenum Nitride: Structure, Energetics, and Vibrational Spectra from DFT."Physical Chemistry Chemical Physics. PCCP 16(7):3014-3026. doi:10.1039/c3cp54559h
Hensley A, Y Hong, R Zhang, H Zhang, J Sun, Y Wang, and JS McEwen.2014."Enhanced Fe2O3 Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions."ACS Catalysis 4(10):3381-3392. doi:10.1021/cs500565e
Bhaskaran-Nair K, K Kowalski, J Moreno, M Jarrell, and WA Shelton.2014."Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70."Journal of Chemical Physics 141(7):Article No. 074304. doi:10.1063/1.4891934
Paukku Y.Y., K. Yang, Z. Varga, and D.G. Truhlar. 2014. "Erratum: âGlobal ab initio ground-state potential energy surface of N4â." Journal of Chemical Physics 140. doi:10.1063/1.4861562
Iddir H., and R. Benedek. 2014. "First-Principles Analysis of Phase Stability in LayeredâLayered Composite Cathodes for Lithium-Ion Batteries." Chemistry of Materials 26, no. 7:2407-2413. doi:10.1021/cm403256a
Iddir H, and R Benedek.2014."First-Principles Analysis of Phase Stability in LayeredLayered Composite Cathodes for Lithium-Ion Batteries."Chemistry of Materials 26(7):2407-2413. doi:10.1021/cm403256a
Herron J.A., P.A. Ferrin, and E. Mavrikakis. 2014. "First-Principles Mechanistic Analysis of Dimethyl Ether Electro-Oxidation on Monometallic Single-Crystal Surfaces." Journal of Physical Chemistry C 118, no. 42:24199â24211. doi:10.1021/jp505919x
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
Yoon Y, RJ Rousseau, RS Weber, D Mei, and JA Lercher.2014."First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase."Journal of the American Chemical Society 136(29):10287-10298. doi:10.1021/ja501592y
Cantu Cantu D., B.P. McGrail, and V.A. Glezakou. 2014. "Formation mechanism of the secondary building unit in a chromium terephthalate metal-organic framework." Chemistry of Materials 26, no. 22:6401-6409. PNNL-SA-103317. doi:10.1021/cm5027859
Cantu Cantu D, BP McGrail, and VA Glezakou.2014."Formation mechanism of the secondary building unit in a chromium terephthalate metal-organic framework."Chemistry of Materials 26(22):6401-6409. doi:10.1021/cm5027859
Singh S., S. Li, R. Carrasquillo-Flores, A.C. Alba-Rubio, J.A. Dumesic, and M. Mavrikakis. 2014. "Formic Acid Decomposition on Au catalysts: DFT, Microkinetic Modeling, and Reaction Kinetics Experiments." AIChE Journal 60, no. 4:1303-1319. doi:10.1002/aic.14401
Singh S, S Li, R Carrasquillo-Flores, AC Alba-Rubio, JA Dumesic, and M Mavrikakis.2014."Formic Acid Decomposition on Au catalysts: DFT, Microkinetic Modeling, and Reaction Kinetics Experiments."AIChE Journal 60(4):1303-1319. doi:10.1002/aic.14401
Zarkadoula E., R. Devanathan, W.J. Weber, M. Seaton, I. Todorov, K. Nordlund, and M.T. Dove, et al. 2014. "High-energy radiation damage in zirconia: modeling results." Journal of Applied Physics 115, no. 8:083507. PNNL-SA-96637. doi:10.1063/1.4866989
Zarkadoula E, R Devanathan, WJ Weber, M Seaton, I Todorov, K Nordlund, MT Dove, and K Trachenko.2014."High-energy radiation damage in zirconia: modeling results ."Journal of Applied Physics 115(8):083507. doi:10.1063/1.4866989
Chen C., Y. Kang, Z. Huo, Z. Zhu, W. Huang, H. Xin, and J. Snyder, et al. 2014. "Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces." Science 343, no. 6177:1339-1343. doi:10.1126/science.1249061
Chen C, Y Kang, Z Huo, Z Zhu, W Huang, H Xin, J Snyder, D Li, JA Herron, M Mavrikakis, M Chi, KL More, Y Li, NM Markovic, GA Somorjai, P Yang, and VR Stamenkovic.2014."Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces."Science 343(6177):1339-1343. doi:10.1126/science.1249061
Kaspar TC, SE Chamberlin, ME Bowden, RJ Colby, V Shutthanandan, S Manandhar, Y Wang, P Sushko, and SA Chambers.2014."Impact of Lattice Mismatch and Stoichiometry on the Structure and Bandgap of (Fe,Cr)2O3 Epitaxial Thin Films."Journal of Physics: Condensed Matter 26(13):Article No. 135005. doi:10.1088/0953-8984/26/13/135005
Xiao H., W.I. Gustafson, and H. Wang. 2014. "Impact of subgrid-scale radiative heating variability on the stratocumulus-to-trade cumulus transition in climate models." Journal of Geophysical Research. D. (Atmospheres) 119, no. 7:4192â4203. PNNL-SA-98750. doi:10.1002/2013JD020999
Xiao H, WI Gustafson, Jr, and H Wang.2014."Impact of subgrid-scale radiative heating variability on the stratocumulus-to-trade cumulus transition in climate models."Journal of Geophysical Research. D. (Atmospheres) 119(7):41924203. doi:10.1002/2013JD020999
Jaber-Ansari L, H Iddir, LA Curtiss, and MC Hersam.2014."Influence of Electronic Type Purity on the Lithiation of Single-Walled Carbon Nanotubes."ACS Nano 8(3):2399-2409. doi:10.1021/nn405921t
Samuels AC, CA Boele, KT Bennett, SB Clark, N Wall, and AE Clark.2014."Integrated Computational and Experimental Protocol for Understanding Rh(III) Speciation in Hydrochloric and Nitric Acid Solutions."Inorganic Chemistry 53(23):1231512322. doi:10.1021/ic501408r
Samuels A.C., C.A. Boele, K.T. Bennett, S.B. Clark, N. Wall, and A.E. Clark. 2014. "Integrated Computational and Experimental Protocol for Understanding Rh(III) Speciation in Hydrochloric and Nitric Acid Solutions." Inorganic Chemistry 53, no. 23:12315â12322. doi:10.1021/ic501408r
Lau K., J. Lu, J. Low, D. Peng, H. Wu, H.M. Albishri, and D. Al-Hady, et al. 2014. "Investigation of the Decomposition Mechanism of Lithium Bis(oxalate)borate (LiBOB) Salt in the Electrolyte of an Aprotic LiâO2 Battery." Energy Technology 2, no. 4:348-354. doi:10.1002/ente.201300164
Lau KC, J Lu, J Low, D Peng, H Wu, HM Albishri, DA Al-Hady, LA Curtiss, and K Amine.2014."Investigation of the Decomposition Mechanism of Lithium Bis(oxalate)borate (LiBOB) Salt in the Electrolyte of an Aprotic LiO2 Battery."Energy Technology 2(4):348-354. doi:10.1002/ente.201300164
Jones A.J., and E. Iglesia. 2014. "Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites." Angewandte Chemie 126, no. 45:12373-12377. doi:10.1002/ange.201406823
Jones AJ, and E Iglesia.2014."Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites."Angewandte Chemie 126(45):12373-12377. doi:10.1002/ange.201406823
Walker E.A., S. Ammal, S. Suthirakun, F. Chen, G.A. Terejanu, and A. Heyden. 2014. "Mechanism of Sulfur Poisoning of Sr2Fe1.5Mo0.5O6-d Perovskite Anode." Journal of Physical Chemistry C 118, no. 41:23545â23552. doi:10.1021/jp507593k
Zhao J., M. Feng, D.B. Dougherty, H. Sun, and H. Petek. 2014. "Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces." ACS Nano 8, no. 10:10988â10997. doi:10.1021/nn5049969
Zhao J, M Feng, DB Dougherty, H Sun, and H Petek.2014."Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces."ACS Nano 8(10):1098810997. doi:10.1021/nn5049969
Assary R.S., J. Lu, X. Luo, X. Zhang, Y. Ren, H. Wu, and H.M. Albishri, et al. 2014. "Molecular-Level Insights into the Reactivity of Siloxane-Based Electrolytes at a Lithium-Metal Anode." ChemPhysChem 15, no. 10:2077â2083. doi:10.1002/cphc.201402130
Assary RS, J Lu, X Luo, X Zhang, Y Ren, H Wu, HM Albishri, DA El-Hady, AS Al-Bogami, LA Curtiss, and K Amine.2014."Molecular-Level Insights into the Reactivity of Siloxane-Based Electrolytes at a Lithium-Metal Anode."Chemphyschem 15(10):20772083. doi:10.1002/cphc.201402130
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(21):3656-3661. doi:10.1021/jz501966h
Zhao J., and H. Petek. 2014. "Non-nuclear Electron Transport Channels in Hollow Molecules." Physical Review. B, Condensed Matter 90. doi:10.1103/PhysRevB.90.075412
Zhao J, and H Petek.2014."Non-nuclear Electron Transport Channels in Hollow Molecules."Physical Review. B, Condensed Matter 90:075412. doi:10.1103/PhysRevB.90.075412
Zhao J., Q. Zheng, H. Petek, and J. Yang. 2014. "Nonnuclear Nearly Free Electron Conduction Channels Induced by Doping Charge in NanotubeâMolecular Sheet Composites." Journal of Physical Chemistry A 118, no. 35:7255-7260. doi:10.1021/jp410460m
Zhao J, Q Zheng, H Petek, and J Yang.2014."Nonnuclear Nearly Free Electron Conduction Channels Induced by Doping Charge in NanotubeMolecular Sheet Composites."Journal of Physical Chemistry A 118(35):7255-7260. doi:10.1021/jp410460m
Herron JA, and M Mavrikakis.2014."On the Composition of Bimetallic Near-Surface Alloys in the Presence of Oxygen and Carbon Monoxide."Catalysis Communications 52:65-71. doi:10.1016/j.catcom.2013.10.021
Aranifard S., S. Ammal, and A. Heyden. 2014. "On the Importance of the Associative Carboxyl Mechanism for the Water-Gas Shift Reaction at Pt/CeO2 Interface Sites." Journal of Physical Chemistry C 118, no. 12:6314-6323. doi:10.1021/jp5000649
Aranifard S, SC Ammal, and A Heyden.2014."On the Importance of the Associative Carboxyl Mechanism for the Water-Gas Shift Reaction at Pt/CeO2 Interface Sites."Journal of Physical Chemistry C 118(12):6314-6323. doi:10.1021/jp5000649
Herron J.A., P.A. Ferrin, and E. Mavrikakis. 2014. "On the Structure Sensitivity of Dimethyl Ether Electro-oxidation on Eight FCC Metals: A First-Principles Study." Topics in Catalysis 58. doi:10.1007/s11244-015-0495-5
Anisimov V, GH Bauer, K Chadalavada, RM Olson, JW Glenski, WT Kramer, E Apra, and K Kowalski.2014."Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures."Journal of Chemical Theory and Computation 10(10):4307-4316. doi:10.1021/ct500404c
Fang Z, Z Li, MS Kelley, BD Kay, S Li, JM Hennigan, RJ Rousseau, Z Dohnalek, and DA Dixon.2014."Oxidation, Reduction, and Condensation of Alcohols over (MO3)3 (M=Mo, W) Nanoclusters ."Journal of Physical Chemistry C 118(39):22620-22634. doi:10.1021/jp5072132
Shen L., M.J. Dadras, and A.N. Alexandrova. 2014. "Pure and Zn-doped Pt Clusters go Flat and Upright on MgO(100)." Physical Chemistry Chemical Physics. PCCP 16, no. 48:26436--26442. doi:10.1039/c4cp01877j
Shen L, MJ Dadras, and AN Alexandrova.2014."Pure and Zn-doped Pt Clusters go Flat and Upright on MgO(100) ."Physical Chemistry Chemical Physics. PCCP 16(48):26436--26442. doi:10.1039/c4cp01877j
Migani A., D.J. Mowbray, J. Zhao, H. Petek, and A. Rubio. 2014. "Quasiparticle Level Alignment for Photocatalytic Interfaces." Journal of Chemical Theory and Computation 10, no. 5:2103-2113. doi:10.1021/ct500087v
Migani A, DJ Mowbray, J Zhao, H Petek, and A Rubio.2014."Quasiparticle Level Alignment for Photocatalytic Interfaces."Journal of Chemical Theory and Computation 10(5):2103-2113. doi:10.1021/ct500087v
Ha M., M.J. Dadras, and A.N. Alexandrova. 2014. "Rutile-Deposited PtâPd clusters: A Hypothesis Regarding the Stability at 50/50 Ratio." ACS Catalysis 4, no. 10:3570â3580. doi:10.1021/cs5011426
Ha MA, MJ Dadras, and AN Alexandrova.2014."Rutile-Deposited PtPd clusters: A Hypothesis Regarding the Stability at 50/50 Ratio."ACS Catalysis 4(10):35703580. doi:10.1021/cs5011426
Feng M., H. Sun, J. Zhao, and H. Petek. 2014. "Self-Catalyzed Carbon Dioxide Adsorption by Metal-Organic Chains on Gold Surfaces." ACS Nano 8, no. 8:8644â8652. doi:10.1021/nn5035026
Feng M, H Sun, J Zhao, and H Petek.2014."Self-Catalyzed Carbon Dioxide Adsorption by Metal-Organic Chains on Gold Surfaces ."ACS Nano 8(8):86448652. doi:10.1021/nn5035026
Kyriakou G., E.R. Davidson, G. Peng, L.T. Roling, S. Singh, M.B. Boucher, and M.D. Marcinkowski, et al. 2014. "Significant Quantum Effects in Hydrogen Activation." ACS Nano 8, no. 5:4827-4835. doi:10.1021/nn500703k
Kyriakou G, ER Davidson, G Peng, LT Roling, S Singh, MB Boucher, MD Marcinkowski, M Mavrikakis, A Michaelides, and ECH Sykes.2014."Significant Quantum Effects in Hydrogen Activation."ACS Nano 8(5):4827-4835. doi:10.1021/nn500703k
Kovarik L, ME Bowden, A Genc, J Szanyi, CHF Peden, and JH Kwak.2014."Structure of ?-Alumina: Toward The Atomic Level Understanding Of Transition Alumina Phases."Journal of Physical Chemistry C 118:18051-18058. doi:10.1021/jp500051j
Herron J.A., J. Scaranto, P.A. Ferrin, S. Li, and M. Mavrikakis. 2014. "Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory Study." ACS Catalysis 4, no. 12:4434â4445. doi:10.1021/cs500737p
Herron JA, J Scaranto, PA Ferrin, S Li, and M Mavrikakis.2014."Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory Study."ACS Catalysis 4(12):44344445. doi:10.1021/cs500737p
Sergeeva A.P., I.A. Popov, Z.A. Piazza, W. Li, C. Romanescu, L.S. Wang, and A.I. Boldyrev. 2014. "Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality." Accounts of Chemical Research 47, no. 4:1349-1358. doi:10.1021/ar400310g
Sergeeva AP, IA Popov, ZA Piazza, WL Li, C Romanescu, LS Wang, and AI Boldyrev.2014."Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality."Accounts of Chemical Research 47(4):1349-1358. doi:10.1021/ar400310g
Merte L.R., R. Bechstein, G. Peng, F. Rieboldt, C.A. Farberow, H. Zeuthen, and J. Knudsen, et al. 2014. "Water Clustering on Nanostructured Iron Oxide Films." Nature Communications 5. doi:10.1038/ncomms5193
Merte LR, R Bechstein, G Peng, F Rieboldt, CA Farberow, H Zeuthen, J Knudsen, E Laegsgaard, S Wendt, M Mavrikakis, and F Besenbacher.2014."Water Clustering on Nanostructured Iron Oxide Films."Nature Communications 5:4193. doi:10.1038/ncomms5193
Ammal S., and A. Heyden. 2014. "Water-Gas Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO2 (110) Support Surface." ACS Catalysis 4, no. 10:3654â3662. doi:10.1021/cs5009706

2013

Wen X., R.L. Martin, G.E. Scuseria, S.P. Rudin, and E.R. Batista. 2013. "A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides." Journal of Physical Chemistry C 117, no. 25:13122â13128. doi:10.1021/jp403141t
Wen X, RL Martin, GE Scuseria, SP Rudin, and ER Batista.2013."A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides."Journal of Physical Chemistry C 117(25):1312213128. doi:10.1021/jp403141t
Montemore M.M., and J.W. Medlin. 2013. "A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals." Journal of Physical Chemistry C 117, no. 6:2835-2843. doi:10.1021/jp310533e
Montemore MM, and JW Medlin.2013."A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals."Journal of Physical Chemistry C 117(6):2835-2843. doi:10.1021/jp310533e
Gong Y., H. Hu, G. Tian, L. Rao, J. Li, and J.K. Gibson. 2013. "A Tetrapositive Metal Ion in the Gas Phase: Thorium(IV) Coordinated by Neutral Tridentate Ligands." Angewandte Chemie International Edition 52, no. 27:6885-6888. PNNL-SA-94685. doi:10.1002/anie.201302212
Gong Y, HS Hu, G Tian, L Rao, J Li, and JK Gibson.2013."A Tetrapositive Metal Ion in the Gas Phase: Thorium(IV) Coordinated by Neutral Tridentate Ligands."Angewandte Chemie International Edition 52(27):6885-6888. doi:10.1002/anie.201302212
Allison T.C., and Y.J. Tong. 2013. "Application of the Condensed Fukui Function to Predict Reactivity in CoreâShell Transition Metal Nanoparticles." Electrochimica Acta 101. doi:10.1016/j.electacta.2012.12.072
Allison TC, and YJ Tong.2013."Application of the Condensed Fukui Function to Predict Reactivity in CoreShellTransition Metal Nanoparticles."Electrochimica Acta 101:334-340. doi:10.1016/j.electacta.2012.12.072
Odoh S.O., N. Govind, G. Schreckenbach, and W.A. De Jong. 2013. "Cation-Cation Interactions in [(UO2)2(OH)n](4-n) Complexes." Inorganic Chemistry 52, no. 19:11269-11279. PNNL-SA-96382. doi:10.1021/ic4015338
Odoh SO, N Govind, G Schreckenbach, and WA De Jong.2013."Cation-Cation Interactions in [(UO2)2(OH)n](4-n) Complexes."Inorganic Chemistry 52(19):11269-11279. doi:10.1021/ic4015338
Kwak JH, L Kovarik, and J Szanyi.2013."CO2 Reduction on Supported Ru/Al2O3 Catalysts: Cluster Size Dependence of Product Selectivity."ACS Catalysis 3(11):2449-2455. doi:10.1021/cs400381f
Chin Y., C. Buda, M. Neurock, and E. Iglesia. 2013. "Consequences of MetalâOxide Interconversion for CâH Bond Activation during CH4 Reactions on Pd Catalysts." Journal of the American Chemical Society 135, no. 41:15425-15442. doi:10.1021/ja405004m
Chin YH, C Buda, M Neurock, and E Iglesia.2013."Consequences of MetalOxide Interconversion for CH Bond Activation during CH4 Reactions on Pd Catalysts."Journal of the American Chemical Society 135(41):15425-15442. doi:10.1021/ja405004m
Odoh SO, EJ Bylaska, and WA De Jong.2013."Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution using Car-Parrinello Molecular Dynamics Free Energy Simulations."Journal of Physical Chemistry A 117(47):12256-12267. doi:10.1021/jp4096248
Odoh S.O., E.J. Bylaska, and W.A. De Jong. 2013. "Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution using Car-Parrinello Molecular Dynamics Free Energy Simulations." Journal of Physical Chemistry A 117, no. 47:12256-12267. PNNL-SA-97553. doi:10.1021/jp4096248
Matanovic I., P. Kent, F. Garzon, and N.J. Henson. 2013. "Density Functional Study of the Structure, Stability and Oxygen Reduction Activity of Ultrathin Platinum Nanowires." Journal of the Electrochemical Society 160, no. 6:F548-F553. doi:10.1149/2.047306jes
Matanovic I, P Kent, F Garzon, and NJ Henson.2013."Density Functional Study of the Structure, Stability and Oxygen Reduction Activity of Ultrathin Platinum Nanowires."Journal of the Electrochemical Society 160(6):F548-F553. doi:10.1149/2.047306jes
Carrasquillo-Flores R., J.R. Gallo, K. Hahn, J.A. Dumesic, and M. Mavrikakis. 2013. "Density Functional Theory and Reaction Kinetics Studies of the WaterâGas Shift Reaction on PtâRe Catalysts." ChemCatChem 5, no. 12:3690-3699. doi:10.1002/cctc.201300365
Wen X., R.L. Martin, T.M. Henderson, and G.E. Scuseria. 2013. "Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides." Chemical Reviews 113, no. 2:1063-1096. doi:10.1021/cr300374y
Wen X, RL Martin, TM Henderson, and GE Scuseria.2013."Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides."Chemical Reviews 113(2):1063?1096. doi:10.1021/cr300374y
Odoh S.O., and G. Schreckenbach. 2013. "DFT Study of Uranyl Peroxo Complexes with H2O, F-, OH-, CO3 2-, and NO3-." Inorganic Chemistry 52, no. 9:5590-5602. doi:10.1021/ic400652b
Odoh SO, and G Schreckenbach.2013."DFT Study of Uranyl Peroxo Complexes with H2O, F?, OH?, CO3 2?, and NO3?."Inorganic Chemistry 52(9):5590-5602. doi:10.1021/ic400652b
Garner E.B., A.J. Arduengo, R. Streubel, and D.A. Dixon. 2013. "Electronic Structure Predictions of the Properties of Non-innocent P-ligands in Group 6B Transition Metal Complexes." Dalton Transactions 43, no. 5:2069-2078. doi:10.1039/C3DT52056K
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
Atta Fynn R, EJ Bylaska, and WA De Jong.2013."Importance of counteranions on the hydration structure of the curium ion."Journal of Physical Chemistry Letters 4(13):2166-2170. doi:10.1021/jz400887a
Guedes S., P. Moreira, R. Devanathan, W.J. Weber, and J.C. Hadler. 2013. "Improved zircon fission-track annealing model based on reevaluation of annealing data." Physics and Chemistry of Minerals 40, no. 2:93-106. PNNL-SA-92276. doi:10.1007/s00269-012-0550-8
Migani A., D.J. Mowbray, A. Iacomino, J. Zhao, and H. Petek. 2013. "Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO2(110)." Journal of the American Chemical Society 135, no. 31:11429â11432. doi:10.1021/ja4036994
Migani A, DJ Mowbray, A Iacomino, J Zhao, and H Petek.2013."Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO2(110)."Journal of the American Chemical Society 135(31):1142911432. doi:10.1021/ja4036994
Lu J., H. Jung, K. Lau, Z. Zhang, J.A. Schlueter, P. Du, and R.S. Assary, et al. 2013. "Magnetism in LithiumâOxygen Discharge Product." ChemSusChem 6, no. 7:1196-1202. doi:10.1002/cssc.201300223
Sushko P., L. Qiao, M.E. Bowden, T. Varga, G.J. Exarhos, F.K. Urban, III, and D. Barton, et al. 2013. "Multiband Optical Absorption Controlled by Lattice Strain in Thin-Film LaCrO3." Physical Review Letters 110, no. 7:077401. PNNL-SA-87597. doi:10.1103/PhysRevLett.110.077401
Sushko P, L Qiao, ME Bowden, T Varga, GJ Exarhos, FK Urban, III, D Barton, and SA Chambers.2013."Multiband Optical Absorption Controlled by Lattice Strain in Thin-Film LaCrO3."Physical Review Letters 110(7):077401. doi:10.1103/PhysRevLett.110.077401
Wang Y., K.A. Lopata, S.A. Chambers, N. Govind, and P.V. Sushko. 2013. "Optical absorption and band gap reduction in (Fe1-xCrx)2O3 solid solutions: A first-principles study." Journal of Physical Chemistry C 117, no. 48:25504-25512. PNNL-SA-94739. doi:10.1021/jp407496w
Wang Y, KA Lopata, SA Chambers, N Govind, and PV Sushko.2013."Optical absorption and band gap reduction in (Fe1-xCrx)2O3 solid solutions: A first-principles study."Journal of Physical Chemistry C 117(48):25504-25512. doi:10.1021/jp407496w
Tecmer P., N. Govind, K. Kowalski, W.A. De Jong, and L. Visscher. 2013. "Reliable Modeling of the Electronic Spectra of Realistic Uranium Complexes." Journal of Chemical Physics 139, no. 3:Article No. 034301. PNNL-SA-94589. doi:10.1063/1.4812360
Tecmer P, N Govind, K Kowalski, WA De Jong, and L Visscher.2013."Reliable Modeling of the Electronic Spectra of Realistic Uranium Complexes."Journal of Chemical Physics 139(3):Article No. 034301. doi:10.1063/1.4812360
Devanathan R., F. Gao, and C.J. Sundgren. 2013. "Role of cation choice in the radiation tolerance of pyrochlores." RSC Advances 3, no. 9:2901-2909. PNNL-SA-91744. doi:10.1039/C2RA22745B
Wang Y., H. Sun, S. Tan, H. Feng, Z. Cheng, J. Zhao, and A. Zhao, et al. 2013. "Role of Point Defects on the Reactivity of Reconstructed Anatase Titanium Dioxide (001) Surface." Nature Communications 4. doi:10.1038/ncomms3214
Wang Y, H Sun, S Tan, H Feng, Z Cheng, J Zhao, A Zhao, B Wang, Y Luo, J Yang, and JG Hou.2013."Role of Point Defects on the Reactivity of Reconstructed Anatase Titanium Dioxide (001) Surface."Nature Communications 4:2214. doi:10.1038/ncomms3214
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
Acharya DP, Y Yoon, Z Li, Z Zhang, X Lin, R Mu, L Chen, BD Kay, RJ Rousseau, and Z Dohnalek.2013."Site-Specific Imaging of Elemental Steps in Dehydration of Diols on TiO2(110)."ACS Nano 7(11):10414-10423. doi:10.1021/nn404934q
Montemore M.M., and J.W. Medlin. 2013. "Site-Specific Scaling Relations for Hydrocarbon Adsorption on Hexagonal Transition Metal Surfaces." Journal of Physical Chemistry C 117, no. 39:20078â20088. doi:10.1021/jp4076405
Montemore MM, and JW Medlin.2013."Site-Specific Scaling Relations for Hydrocarbon Adsorption on Hexagonal Transition Metal Surfaces."Journal of Physical Chemistry C 117(39):2007820088. doi:10.1021/jp4076405
Parmar P., K.A. Peterson, and A.E. Clark. 2013. "Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions." Journal of Physical Chemistry A 117, no. 46:11874â11880. doi:10.1021/jp403078j
Parmar P, KA Peterson, and AE Clark.2013."Static Electric Dipole Polarizabilities of Tri- and Tetravalent U, Np, and Pu Ions."Journal of Physical Chemistry A 117(46):1187411880. doi:10.1021/jp403078j
Kuta J., Z. Wang, K. Wisuri, M.F. Wander, N. Wall, and A.E. Clark. 2013. "The surface structure of a-uranophane and its interaction with Eu(III) â An integrated computational and fluorescence spectroscopy study." Geochimica et Cosmochimica Acta 103. PNNL-SA-88311. doi:10.1016/j.gca.2012.10.056
Kuta J, Z Wang, K Wisuri, MCF Wander, N Wall, and AE Clark.2013."The surface structure of ?-uranophane and its interaction with Eu(III) An integrated computational and fluorescence spectroscopy study."Geochimica et Cosmochimica Acta 103:184-196. doi:10.1016/j.gca.2012.10.056
Guo Y., S.O. Odoh, G. Schreckenbach, and Q. Pan. 2013. "Theoretical Study of Structural, Spectroscopic and Reaction Properties of trans-bis(imido) Uranium(VI) Complexes." Inorganic Chemistry 52, no. 15:9143-9152. doi:10.1021/ic401440w
Kovarik L, A Genc, CM Wang, A Qiu, CHF Peden, J Szanyi, and JH Kwak.2013."Tomography and High-Resolution Electron Microscopy Study of Surfaces and Porosity in a Plate-Like ?-Al2O3."Journal of Physical Chemistry C 117(1):179?186. doi:10.1021/jp306800h
Chen M., and D.A. Dixon. 2013. "Tree Growth--Hybrid Genetic Algorithm for Predicting the Structure of Small (TiO2)n, n = 2-13, Nanoclusters." Journal of Chemical Theory and Computation 9, no. 7:3189â3200. doi:10.1021/ct400105c
Chen M, and DA Dixon.2013."Tree Growth--Hybrid Genetic Algorithm for Predicting the Structure of Small (TiO2)n, n = 2?13, Nanoclusters."Journal of Chemical Theory and Computation 9(7):31893200. doi:10.1021/ct400105c
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. 29:4001â4005. PNNL-SA-92870. doi:10.1002/adma.201301030
Chambers SA, M Gu, PV Sushko, H Yang, CM Wang, and ND Browning.2013."Ultra-low contact resistance at an epitaxial metal/oxide heterojunction through interstitial site doping."Advanced Materials 25(29):40014005. doi:10.1002/adma.201301030

2012

Dougherty D.B., M. Feng, H. Petek, J.T. Yates, and J. Zhao. 2012. "Band Formation in a Molecular Quantum Well via 2D Superatom Orbital Interactions." Physical Review Letters 109, no. 26:266802 (5 pages). doi:10.1103/PhysRevLett.109.266802
Dougherty DB, M Feng, H Petek, JT Yates, JR, and J Zhao.2012."Band Formation in a Molecular Quantum Well via 2D Superatom Orbital Interactions."Physical Review Letters 109(26):266802 (5 pages). doi:10.1103/PhysRevLett.109.266802
Matanovic I., P. Kent, F. Garzon, and N.J. Henson. 2012. "Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanotubes." Journal of Physical Chemistry C 116, no. 31:16499-16510. doi:10.1021/jp3035456
Matanovic I, P Kent, F Garzon, and NJ Henson.2012."Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanotubes."Journal of Physical Chemistry C 116(31):16499-16510. doi:10.1021/jp3035456
Li Y, O Zaluzhna, CD Zangmeister, TC Allison, and YJ Tong.2012."Different Mechanisms Govern the Two-Phase Brust?SchiffrinDialkylditelluride Syntheses of Ag and Au Nanoparticles."Journal of the American Chemical Society 134(4):1990-1992. doi:10.1021/ja210359r
Li Y., O. Zaluzhna, C.D. Zangmeister, T.C. Allison, and Y.J. Tong. 2012. "Different Mechanisms Govern the Two-Phase Brust-Schiffrin Dialkylditelluride Syntheses of Ag and Au Nanoparticles." Journal of the American Chemical Society 134, no. 4:1990-1992. doi:10.1021/ja210359r
Wen X, RL Martin, LE Roy, GE Scuseria, SP Rudin, ER Batista, TM McCleskey, BL Scott, E Bauer, JJ Joyce, and T Durakiewicz.2012."Effect of Spin-Orbit Coupling on the Actinide Dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A Screened Hybrid Density Functional Study."Journal of Chemical Physics 137(15):154707. doi:10.1063/1.4757615
Wen X., R.L. Martin, L.E. Roy, G.E. Scuseria, S.P. Rudin, E.R. Batista, and T.M. McCleskey, et al. 2012. "Effect of Spin-Orbit Coupling on the Actinide Dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A Screened Hybrid Density Functional Study." Journal of Chemical Physics 137, no. 15:154707. doi:10.1063/1.4757615
Chan M.K., C.M. Wolverton, and J.P. Greeley. 2012. "First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon." Journal of the American Chemical Society 134, no. 35:14362â14374. doi:10.1021/ja301766z
Chan MK, CM Wolverton, and JP Greeley.2012."First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon."Journal of the American Chemical Society 134(35):1436214374. doi:10.1021/ja301766z
Zaluzhna O., Y. Li, T.C. Allison, and Y.J. Tong. 2012. "Inverse-Micelle-Encapsulated Water-Enabled Bond Breaking of Dialkyl Diselenide/Disulfide: A Critical Step for Synthesizing High- Quality Gold Nanoparticles." Journal of the American Chemical Society 134, no. 43:17991-17996. doi:10.1021/ja3068758
Zaluzhna O, Y Li, TC Allison, and YJ Tong.2012."Inverse-Micelle-Encapsulated Water-Enabled Bond Breaking ofDialkyl Diselenide/Disulfide: A Critical Step for Synthesizing High-Quality Gold Nanoparticles."Journal of the American Chemical Society 134(43):17991-17996. doi:10.1021/ja3068758
Zaluzhna O, Y Li, CD Zangmeister, TC Allison, and YJ Tong.2012."Mechanistic Insights on One-phase vs.Two-phase BrustSchi?rin MethodSynthesis of Au Nanoparticles with Dioctyl-diselenides."Chemical Communications 48(3):362-364. doi:10.1039/C1CC15955K
Zaluzhna O., Y. Li, C.D. Zangmeister, T.C. Allison, and Y.J. Tong. 2012. "Mechanistic Insights on One-phase vs.Two-phase BrustâSchi?rin Method Synthesis of Au Nanoparticles with Dioctyl-diselenides." Chemical Communications 48, no. 3:362-364. doi:10.1039/C1CC15955K
Fulton JL, EJ Bylaska, SA Bogatko, M Balasubramanian, EL Cauet, GK Schenter, and JH Weare.2012."Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly charged transition metal ions."The Journal of Physical Chemistry Letters 3(18):2588-2593. doi:10.1021/jz3008497
Fulton J.L., E.J. Bylaska, S.A. Bogatko, M. Balasubramanian, E.L. Cauet, G.K. Schenter, and J.H. Weare. 2012. "Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly charged transition metal ions." The Journal of Physical Chemistry Letters 3, no. 18:2588-2593. PNNL-SA-88414. doi:10.1021/jz3008497
Petek H. 2012. "Photoexcitation of adsorbates on metal surfaces: One-step or three-step." Journal of Chemical Physics 137, no. 9:091704. doi:10.1063/1.4746801
Rios D., G.E. Schoendorff, M.J. Van Stipdonk, M.S. Gordon, T.L. Windus, J.K. Gibson, and W.A. De Jong. 2012. "Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes." Inorganic Chemistry 51, no. 23:12768-12775. PNNL-SA-89286.
Rios D, GE Schoendorff, MJ Van Stipdonk, MS Gordon, TL Windus, JK Gibson, and WA De Jong.2012."Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes."Inorganic Chemistry 51(23):12768-12775.
Wen X., S.P. Rudin, E.R. Batista, D.L. Clark, G.E. Scuseria, and R.L. Martin. 2012. "Rotational Rehybridization and the High Temperature Phase of UC2." Inorganic Chemistry 51, no. 23:12650-9. doi:10.1021/ic301133m
Wen X, SP Rudin, ER Batista, DL Clark, GE Scuseria, and RL Martin.2012."Rotational Rehybridization and the High Temperature Phase of UC2."Inorganic Chemistry 51(23):12650-9. doi:10.1021/ic301133m
Rim K.T., D. Eom, S. Chan, M. Flytzani-Stephanopoulos, G. Flynn, X. Wen, and E.R. Batista. 2012. "Scanning Tunneling Microscopy and Theoretical Study of Water Adsorption on Fe3O4: Implications for Catalysis." Journal of the American Chemical Society 134, no. 46:18979-18985. doi:10.1021/ja305294x
Rim KT, D Eom, SW Chan, M Flytzani-Stephanopoulos, G Flynn, X Wen, and ER Batista.2012."Scanning Tunneling Microscopy and Theoretical Study of Water Adsorption on Fe3O4: Implications for Catalysis."Journal of the American Chemical Society 134(46):18979?18985. doi:10.1021/ja305294x
Wen X., R.L. Martin, G.E. Scuseria, S.P. Rudin, E.R. Batista, and A.K. Burrell. 2012. "Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8." Journal of Physics: Condensed Matter 25. doi:10.1088/0953-8984/25/2/025501
Wen X, RL Martin, GE Scuseria, SP Rudin, ER Batista, and AK Burrell.2012."Screened Hybrid and DFT + U Studies of the Structural, Electronic, and Optical Properties of U3O8."Journal of Physics. Condensed Matter 25:025501. doi:10.1088/0953-8984/25/2/025501
McLeod JA, EZ Kurmaev, PV Sushko, TD Boyko, IA Levitsky, and A Moewes.2012."Selective Response of Mesoporous Silicon to Adsorbants with Nitro Groups."Chemistry - A European Journal 18(10):2912-2922. doi:10.1002/chem.201102084
Ozkanlar A, and AE Clark.2012."Sensitivity of the Properties of Ruthenium Blue Dimer to Method, Basis Set, and Continuum Model."Journal of Chemical Physics 136(20):204104. doi:10.1063/1.4719937
Ozkanlar A., and A.E. Clark. 2012. "Sensitivity of the Properties of Ruthenium âBlue Dimerâ to Method, Basis Set, and Continuum Model." Journal of Chemical Physics 136, no. 20:204104. doi:10.1063/1.4719937
Atienza D.O., T.C. Allison, and Y.J. Tong. 2012. "Spatially Resolved Electronic Alterations As Seen by in Situ 195Pt and 13CO NMR in Ru@Pt and Au@Pt Core-Shell Nanoparticles." Journal of Physical Chemistry C 116, no. 50:26480-26486. doi:10.1021/jp310313k
Atienza DO, TC Allison, and YJ Tong.2012."Spatially Resolved Electronic Alterations As Seen by in Situ 195Pt and 13CO NMR in Ru@Pt and Au@Pt Core?Shell Nanoparticles."Journal of Physical Chemistry C 116(50):26480-26486. doi:10.1021/jp310313k
McLeod JA, A Buling, EZ Kurmaev, PV Sushko, N Neumann, LD Finkelstein, SW Kim, H Hosono, and A Moewes.2012."Spectroscopic Characterization of a Multiband Complex Oxide: Insulating and Conducting Cement 12CaO·7Al?O?."Physical Review. B, Condensed Matter and Materials Physics 85(4):045204 - 045212. doi:10.1103/PhysRevB.85.045204
McLeod J.A., A. Buling, E.Z. Kurmaev, P.V. Sushko, N. Neumann, L.D. Finkelstein, and S.W. Kim, et al. 2012. "Spectroscopic Characterization of a Multiband Complex Oxide: Insulating and Conducting Cement 12CaOÂ·7Al2O3." Physical Review. B, Condensed Matter and Materials Physics 85, no. 4:045204 - 045212. doi:10.1103/PhysRevB.85.045204
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, DF Johnson, EJ Bylaska, ES Ilton, GK Schenter, and WA 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(5):3016-3024. doi:10.1021/ic202338z
Matanovic I., P. Kent, F. Garzon, and N.J. Henson. 2012. "Theoretical Study of the Structure, Stability and Oxygen Reduction Activity of Ultrathin Platinum Nanowires." ECS Transactions 50, no. 2:1385-1395. doi:10.1149/05002.1385ecst
Matanovic I, P Kent, F Garzon, and NJ Henson.2012."Theoretical Study of the Structure, Stability and Oxygen Reduction Activity ofUltrathin Platinum Nanowires."ECS Transactions 50(2):1385-1395. doi:10.1149/05002.1385ecst

2011

Ozkanlar A, JL Cape, JK Hurst, and AE Clark.2011."Covalent Hydration Reactions in Model Monomeric Ru 2,2'-Bipyridine Complexes: Thermodynamic Favorability as a Function of Metal Oxidation and Overall Spin States."Inorganic Chemistry 50(17):8177-8187. doi:10.1021/ic200646h
Allison TC, and YJ Tong.2011."Evaluation of Methods to Predict Reactivity of Gold Nanoparticles."Physical Chemistry Chemical Physics. PCCP 13(28):1285812864. doi:10.1039/c1cp20376b
Ozkanlar A., J.L. Cape, J.K. Hurst, and A.E. Clark. 2011. "âCovalent Hydrationâ Reactions in Model Monomeric Ru 2,2'-Bipyridine Complexes: Thermodynamic Favorability as a Function of Metal Oxidation and Overall Spin States." Inorganic Chemistry 50, no. 17:8177-8187. doi:10.1021/ic200646h

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