| 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 | 4527 | 2010 |
| 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 | 625 | 2020 |
| NWChem, A computational chemistry package for parallel computers, version 5.1 EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007 | 561 | 2007 |
| NWCHEM, a computational chemistry package for parallel computers, Version 4.6 TP Straatsma, E Apra, TL Windus, EJ Bylaska, W de Jong, S Hirata, ... Pacific Northwest National Laboratory, Richland, Washington, 99352-0999, 2004 | 238 | 2004 |
| NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 216 | 2020 |
| Fast electron correlation methods for molecular clusters in the ground and excited states S Hirata, M Valiev, M Dupuis, SS Xantheas, S Sugiki, H Sekino Molecular Physics 103 (15-16), 2255-2265, 2005 | 164 | 2005 |
| One-pot integrated biofuel production using low-cost biocompatible protic ionic liquids J Sun, NM Konda, R Parthasarathi, T Dutta, M Valiev, F Xu, BA Simmons, ... Green Chemistry 19 (13), 3152-3163, 2017 | 141 | 2017 |
| The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculations M Valiev, R Kawai, JA Adams, JH Weare Journal of the American Chemical Society 125 (33), 9926-9927, 2003 | 139 | 2003 |
| On the electronically excited states of uracil E Epifanovsky, K Kowalski, PD Fan, M Valiev, S Matsika, AI Krylov The Journal of Physical Chemistry A 112 (40), 9983-9992, 2008 | 138 | 2008 |
| Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations M Valiev, J Yang, JA Adams, SS Taylor, JH Weare The Journal of Physical Chemistry B 111 (47), 13455-13464, 2007 | 136 | 2007 |
| Fast electron correlation methods for molecular clusters without basis set superposition errors M Kamiya, S Hirata, M Valiev The Journal of chemical physics 128 (7), 2008 | 135 | 2008 |
| Molecular computational investigation of electron-transfer kinetics across cytochrome− iron oxide interfaces S Kerisit, KM Rosso, M Dupuis, M Valiev The Journal of Physical Chemistry C 111 (30), 11363-11375, 2007 | 86 | 2007 |
| Hybrid approach for free energy calculations with high-level methods: Application to the SN2 reaction of CHCl3 and OH− in water M Valiev, BC Garrett, MK Tsai, K Kowalski, SM Kathmann, GK Schenter, ... The Journal of chemical physics 127 (5), 2007 | 84 | 2007 |
| Charge and electric field fluctuations in aqueous NaCl electrolytes B Sellner, M Valiev, SM Kathmann The Journal of Physical Chemistry B 117 (37), 10869-10882, 2013 | 70 | 2013 |
| Vertical ionization potentials of nucleobases in a fully solvated DNA environment E Cauët, M Valiev, JH Weare The Journal of Physical Chemistry B 114 (17), 5886-5894, 2010 | 70 | 2010 |
| Simulating Ru L3-Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed … BE Van Kuiken, M Valiev, SL Daifuku, C Bannan, ML Strader, H Cho, ... The Journal of Physical Chemistry A 117 (21), 4444-4454, 2013 | 68 | 2013 |
| Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory N Govind, M Valiev, L Jensen, K Kowalski The Journal of Physical Chemistry A 113 (21), 6041-6043, 2009 | 68 | 2009 |
| From NWChem to NWChemEx: Evolving with the computational chemistry landscape K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ... Chemical reviews 121 (8), 4962-4998, 2021 | 63 | 2021 |
| Hybrid coupled cluster and molecular dynamics approach: Application to the excitation spectrum of cytosine in the native DNA environment M Valiev, K Kowalski The Journal of chemical physics 125 (21), 2006 | 63 | 2006 |
| Structure and dynamics of the hydration shells of the Al3+ ion EJ Bylaska, M Valiev, JR Rustad, JH Weare The Journal of chemical physics 126 (10), 2007 | 60 | 2007 |
