| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 560 | 2020 |
| Isotopic fractionation of Mg2+ (aq), Ca2+ (aq), and Fe2+ (aq) with carbonate minerals JR Rustad, WH Casey, QZ Yin, EJ Bylaska, AR Felmy, SA Bogatko, ... Geochimica et Cosmochimica Acta 74 (22), 6301-6323, 2010 | 222 | 2010 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 215 | 2020 |
| Structure and dynamics of the hydration shells of the Zn2+ ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations E Cauët, S Bogatko, JH Weare, JL Fulton, GK Schenter, EJ Bylaska The Journal of chemical physics 132 (19), 2010 | 112 | 2010 |
| The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3 +, and Al3 +: An Ab Initio Molecular Dynamics Study S Bogatko, E Cauët, E Bylaska, G Schenter, J Fulton, J Weare Chemistry–A European Journal 19 (9), 3047-3060, 2013 | 54 | 2013 |
| Near-quantitative agreement of model-free DFT-MD predictions with XAFS observations of the hydration structure of highly charged transition-metal ions JL Fulton, EJ Bylaska, S Bogatko, M Balasubramanian, E Cauët, ... The Journal of Physical Chemistry Letters 3 (18), 2588-2593, 2012 | 44 | 2012 |
| Molecular design of a room-temperature maser S Bogatko, PD Haynes, J Sathian, J Wade, JS Kim, KJ Tan, J Breeze, ... The Journal of Physical Chemistry C 120 (15), 8251-8260, 2016 | 42 | 2016 |
| First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+ Ion in Aqueous Solutions SA Bogatko, EJ Bylaska, JH Weare The Journal of Physical Chemistry A 114 (5), 2189-2200, 2010 | 35 | 2010 |
| Cooperativity in Al3+ Hydrolysis Reactions from Density Functional Theory Calculations S Bogatko, J Moens, P Geerlings The Journal of Physical Chemistry A 114 (29), 7791-7799, 2010 | 31 | 2010 |
| Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics E Cauët, SA Bogatko, EJ Bylaska, JH Weare Inorganic chemistry 51 (20), 10856-10869, 2012 | 22 | 2012 |
| Electron-attachment-induced DNA damage: instantaneous strand breaks E Cauët, S Bogatko, J Liévin, F De Proft, P Geerlings The Journal of Physical Chemistry B 117 (33), 9669-9676, 2013 | 19 | 2013 |
| Influence of F− Coordination on Al3+ Hydrolysis Reactions from Density Functional Theory Calculations S Bogatko, E Cauet, P Geerlings The Journal of Physical Chemistry C 115 (14), 6910-6921, 2011 | 19 | 2011 |
| Factors influencing Al 3+-dimer speciation and stability from density functional theory calculations S Bogatko, P Geerlings Physical Chemistry Chemical Physics 14 (22), 8058-8066, 2012 | 18 | 2012 |
| NWChem: Past, present, and future M Valiev, HJJ van Dam, Y Alexeev, J Anchell, V Anisimov, FW Aquino, ... J. Chem. Phys 152, 184102, 2020 | 16 | 2020 |
| Implicit and explicit host effects on excitons in pentacene derivatives RJ Charlton, RM Fogarty, S Bogatko, TJ Zuehlsdorff, NDM Hine, ... The Journal of Chemical Physics 148 (10), 2018 | 14 | 2018 |
| Ion solvation structure and dynamical information via deviations from the solvent-berg diffusion model SA Bogatko Chemical Physics Letters 565, 148-150, 2013 | 10 | 2013 |
| Density Functional Theory Interpretation of the 1H Photo-Chemically Induced Dynamic Nuclear Polarization Enhancements Characterizing Photoreduced … E Cauët, S Bogatko, E Mugeniwabagara, L Fusaro, ... Inorganic chemistry 49 (17), 7826-7831, 2010 | 8 | 2010 |
| Li+ speciation and the use of 7Li/6Li isotope ratios for ancient climate monitoring S Bogatko, P Claeys, F De Proft, P Geerlings Chemical Geology 357, 1-7, 2013 | 7 | 2013 |
| Improved DFT-based interpretation of ESI-MS of aqueous metal cations S Bogatko, E Cauët, P Geerlings Journal of The American Society for Mass Spectrometry 24, 926-931, 2013 | 4 | 2013 |
| NWChem: Past, present, and future A Edoardo, E Bylaska, W Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of Chemical Physics, 2020, vol. 152, núm. 18, p. 182102, 2020 | 2 | 2020 |
