| NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ Van Dam, ... Computer Physics Communications 181 (9), 1477-1489, 2010 | 4503 | 2010 |
| High performance computational chemistry: An overview of NWChem a distributed parallel application RA Kendall, E Aprą, DE Bernholdt, EJ Bylaska, M Dupuis, GI Fann, ... Computer Physics Communications 128 (1-2), 260-283, 2000 | 871 | 2000 |
| 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 | 601 | 2020 |
| NWCHEM, a computational chemistry package for parallel computers, Version 4.7 E Apra, TL Windus, TP Straatsma, EJ Bylaska, W de Jong, S Hirata, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2005 | 250* | 2005 |
| Diversity of contaminant reduction reactions by zerovalent iron: Role of the reductate R Miehr, PG Tratnyek, JZ Bandstra, MM Scherer, MJ Alowitz, EJ Bylaska Environmental science & technology 38 (1), 139-147, 2004 | 236 | 2004 |
| 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 | 224 | 2010 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 215 | 2020 |
| Kinetic evidence for five-coordination in AlOH (aq) 2+ ion TW Swaddle, J Rosenqvist, P Yu, E Bylaska, BL Phillips, WH Casey Science 308 (5727), 1450-1453, 2005 | 188 | 2005 |
| C20: fullerene, bowl or ring? New results from coupled-cluster calculations PR Taylor, E Bylaska, JH Weare, R Kawai Chemical physics letters 235 (5-6), 558-563, 1995 | 157 | 1995 |
| Ab initio and empirical-potential studies of defect properties in 3C-SiC F Gao, EJ Bylaska, WJ Weber, LR Corrales Physical Review B 64 (24), 245208, 2001 | 127 | 2001 |
| NWChem, a computational chemistry package for parallel computers, Version 4.0 RJ Harrison, JA Nichols, TP Straatsma, M Dupuis, EJ Bylaska, GI Fann, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2000 | 116* | 2000 |
| Structure and dynamics of the hydration shells of the Zn ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations E Cauėt, S Bogatko, JH Weare, JL Fulton, GK Schenter, EJ Bylaska The Journal of chemical physics 132, 194502, 2010 | 114 | 2010 |
| Equatorial and apical solvent shells of the UO ion P Nichols, EJ Bylaska, GK Schenter, W de Jong The Journal of chemical physics 128, 124507, 2008 | 107 | 2008 |
| Utilizing high performance computing for chemistry: parallel computational chemistry WA De Jong, E Bylaska, N Govind, CL Janssen, K Kowalski, T Müller, ... Physical Chemistry Chemical Physics 12 (26), 6896-6920, 2010 | 106 | 2010 |
| Oxidation potentials of phenols and anilines: correlation analysis of electrochemical and theoretical values AS Pavitt, EJ Bylaska, PG Tratnyek Environmental Science: Processes & Impacts 19 (3), 339-349, 2017 | 103 | 2017 |
| LDA Predictions of C20 Isomerizations: Neutral and Charged Species EJ Bylaska, PR Taylor, R Kawai, JH Weare The Journal of Physical Chemistry 100 (17), 6966-6972, 1996 | 94 | 1996 |
| Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms NP Bauman, EJ Bylaska, S Krishnamoorthy, GH Low, N Wiebe, ... The Journal of chemical physics 151 (1), 2019 | 85 | 2019 |
| Structure–activity relationships for rates of aromatic amine oxidation by manganese dioxide AJ Salter-Blanc, EJ Bylaska, MA Lyon, SC Ness, PG Tratnyek Environmental science & technology 50 (10), 5094-5102, 2016 | 81 | 2016 |
| Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters MI Lubin, EJ Bylaska, JH Weare Chemical Physics Letters 322 (6), 447-453, 2000 | 79 | 2000 |
| Gaussian Basis Set and Planewave Relativistic Spin− Orbit Methods in NWChem P Nichols, N Govind, EJ Bylaska, WA De Jong Journal of Chemical Theory and Computation 5 (3), 491-499, 2009 | 77 | 2009 |
Bert de JongLawrence Berkeley National LaboratoryVerified email at lbl.gov
