Eric Bylaska
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
High performance computational chemistry: An overview of NWChem a distributed parallel application
RA Kendall, E Aprà, DE Bernholdt, EJ Bylaska, M Dupuis, GI Fann, ...
Computer Physics Communications 128 (1-2), 260-283, 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
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
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
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
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 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
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
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
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
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 Cauët, S Bogatko, JH Weare, JL Fulton, GK Schenter, EJ Bylaska
The Journal of chemical physics 132, 194502, 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
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
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
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
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
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
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
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
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Články 1–20