Publications

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

2016

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
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
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
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
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, 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
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
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
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

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 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 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
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(1):39-48. doi:10.1016/j.cossms.2014.10.002
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 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 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, 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
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
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
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, 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
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
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 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
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, 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 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 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, 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
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, 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, 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
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
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
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
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
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.
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 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 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 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, 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
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
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, 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, 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(15):155429. doi:10.1103/PhysRevB.91.155429
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

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, 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 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 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, 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
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, 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
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 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
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
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
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
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, 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, 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, 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, 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, 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
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 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
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 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 90:075412. 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 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, 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
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, 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, 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 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(8):86448652. doi:10.1021/nn5035026
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 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 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 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

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 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, 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 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 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 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
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
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 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
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
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
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, 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, 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
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 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 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, 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, 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
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 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 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 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 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
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
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, 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
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
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, 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 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, 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
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
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 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

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