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Eric Bylaska
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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
44132010
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
8842000
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
5302020
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
260*2005
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
2392004
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
2372004
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
2232010
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
1872020
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
1862005
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
1531995
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
1262001
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
1102010
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
1062008
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
1012010
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
992000
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
962017
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
941996
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
782016
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
772000
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
762019
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