Publications
Publications listed in which all or part the research was carried out using EMSL resources.
2016
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
2015
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Li WL, Y Li, C Xu, XB Wang, ER Vorpagel, and J Li.2015."Periodicity, Electronic Structures, and Bonding of Gold Tetrahalides [AuX4](-) (X = F, CI, Br, I, At, Uus)."Inorganic Chemistry 54(23):11157-11167. doi:10.1021/acs.inorgchem.5b01489
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Zhang J, B Zhou, Z Sun, and XB Wang.2015."Photoelectron Spectroscopy and Theoretical Studies of Anion-pi Interactions: Binding Strength and Anion Specificity."Physical Chemistry Chemical Physics. PCCP 17(5):3131-3141. doi:10.1039/C4CP04687K
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Sen A, EM Matthews, GL Hou, XB Wang, and C Dessent.2015."Photoelectron Spectroscopy of Hexachloroplatinate-Nucleobase Complexes: Nucleobase Excited State Decay Observed via Delayed Electron Emission."Journal of Chemical Physics 143(18):Article No. 184307. doi:10.1063/1.4935171
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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.
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
2014
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
2013
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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.
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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