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Marat Valiev
Marat Valiev
Verified email at pnl.gov
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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
43932010
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
5702007
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
5062020
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
2432004
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2202020
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
1602005
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
1372007
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
1362003
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
1352008
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
1312008
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
1282017
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
842007
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
822007
Vertical ionization potentials of nucleobases in a fully solvated DNA environment
E CauŽt, M Valiev, JH Weare
The Journal of Physical Chemistry B 114 (17), 5886-5894, 2010
702010
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
682013
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
672009
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
632013
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
632006
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
562007
Large-scale parallel calculations with combined coupled cluster and molecular mechanics formalism: Excitation energies of zinc–porphyrin in aqueous solution
PD Fan, M Valiev, K Kowalski
Chemical Physics Letters 458 (1-3), 205-209, 2008
532008
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