| Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles YG Wang, D Mei, VA Glezakou, J Li, R Rousseau Nature communications 6 (1), 1-8, 2015 | 253 | 2015 |
| The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from ab … YG Wang, Y Yoon, VA Glezakou, J Li, R Rousseau Journal of the American Chemical Society 135 (29), 10673-10683, 2013 | 230 | 2013 |
| Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study D Mei, R Rousseau, SM Kathmann, VA Glezakou, MH Engelhard, ... Journal of Catalysis 271 (2), 325-342, 2010 | 179 | 2010 |
| Water reactivity in the liquid and supercritical CO2 phase: Has half the story been neglected? BP McGrail, HT Schaef, VA Glezakou, LX Dang, AT Owen Energy Procedia 1 (1), 3415-3419, 2009 | 152 | 2009 |
| Molecular Simulation Analysis and X-ray Absorption Measurement of Ca2+, K+ and Cl- Ions in Solution LX Dang, GK Schenter, VA Glezakou, JL Fulton The Journal of Physical Chemistry B 110 (47), 23644-23654, 2006 | 116 | 2006 |
| Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities, and Outlook DJ Heldebrant, PK Koech, VA Glezakou, R Rousseau, D Malhotra, ... Chemical reviews 117 (14), 9594-9624, 2017 | 114 | 2017 |
| CO Oxidation on Au/TiO2: Condition-Dependent Active Sites and Mechanistic Pathways YG Wang, DC Cantu, MS Lee, J Li, VA Glezakou, R Rousseau Journal of the American Chemical Society 138 (33), 10467-10476, 2016 | 109 | 2016 |
| Competitive sorption of CO2 and H2O in 2: 1 layer phyllosilicates HT Schaef, JS Loring, VA Glezakou, QRS Miller, J Chen, AT Owen, ... Geochimica et Cosmochimica Acta 161, 248-257, 2015 | 86 | 2015 |
| Highly active and stable MgAl2O4-supported Rh and Ir catalysts for methane steam reforming: A combined experimental and theoretical study D Mei, VA Glezakou, V Lebarbier, L Kovarik, H Wan, KO Albrecht, ... Journal of catalysis 316, 11-23, 2014 | 82 | 2014 |
| Spontaneous Activation of CO2 and Possible Corrosion Pathways on the Low-Index Iron Surface Fe(100) VA Glezakou, LX Dang, BP McGrail The Journal of Physical Chemistry C 113 (9), 3691-3696, 2009 | 62 | 2009 |
| Structure and Dynamics of CO2 on Rutile TiO2(110)-1×1 X Lin, Y Yoon, NG Petrik, Z Li, ZT Wang, VA Glezakou, BD Kay, ... The Journal of Physical Chemistry C 116 (50), 26322-26334, 2012 | 61 | 2012 |
| Impeding 99 Tc (IV) mobility in novel waste forms MS Lee, W Um, G Wang, AA Kruger, WW Lukens, R Rousseau, ... Nature communications 7 (1), 1-6, 2016 | 59 | 2016 |
| Acid/base equilibria in clusters and their role in proton exchange membranes: computational insight VA Glezakou, M Dupuis, CJ Mundy Physical Chemistry Chemical Physics 9 (43), 5752-5760, 2007 | 56 | 2007 |
| Probing equilibrium of molecular and deprotonated water on TiO2 (110) ZT Wang, YG Wang, R Mu, Y Yoon, A Dahal, GK Schenter, VA Glezakou, ... Proceedings of the National Academy of Sciences 114 (8), 1801-1805, 2017 | 55 | 2017 |
| Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium VA Glezakou, Y Chen, JL Fulton, GK Schenter, LX Dang Theoretical Chemistry Accounts 115 (2), 86-99, 2006 | 55 | 2006 |
| Structure, dynamics and vibrational spectrum of supercritical CO 2/H 2 O mixtures from ab initio molecular dynamics as a function of water cluster formation VA Glezakou, R Rousseau, LX Dang, BP McGrail Physical Chemistry Chemical Physics 12 (31), 8759-8771, 2010 | 49 | 2010 |
| Anharmonicity and confinement in zeolites: structure, spectroscopy, and adsorption free energy of ethanol in H-ZSM-5 K Alexopoulos, MS Lee, Y Liu, Y Zhi, Y Liu, MF Reyniers, GB Marin, ... The Journal of Physical Chemistry C 120 (13), 7172-7182, 2016 | 48 | 2016 |
| Surface Condensation of CO2 onto Kaolinite HT Schaef, VA Glezakou, AT Owen, S Ramprasad, PF Martin, BP McGrail Environmental Science & Technology Letters 1 (2), 142-145, 2014 | 48 | 2014 |
| Genesis and stability of hydronium ions in zeolite channels M Wang, NR Jaegers, MS Lee, C Wan, JZ Hu, H Shi, D Mei, SD Burton, ... Journal of the American Chemical Society 141 (8), 3444-3455, 2019 | 41 | 2019 |
| Microstructural Response of Variably Hydrated Ca-rich Montmorillonite to Supercritical CO2 MS Lee, BP McGrail, VA Glezakou Environmental science & technology 48 (15), 8612-8619, 2014 | 40 | 2014 |
Roger RousseauPNNL, Physical and Computational Sciences Directorate, Physical Sciences Division, BAMF GroupVerified email at pnnl.gov
