Follow
Eric Bylaska
Title
Cited by
Cited by
Year
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
39712010
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
8392000
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
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
2382004
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), 184102, 2020
2292020
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
2242004
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
2122020
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
1922010
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
1782005
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
1491995
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
1192001
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
1112000
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
992008
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
922010
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
911996
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
832010
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
762000
Molecular simulation of the magnetite-water interface
JR Rustad, AR Felmy, EJ Bylaska
Geochimica et cosmochimica acta 67 (5), 1001-1016, 2003
732003
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
722009
Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects
BR Bickmore, KM Rosso, CJ Tadanier, EJ Bylaska, D Doud
Geochimica et Cosmochimica Acta 70 (16), 4057-4071, 2006
692006
The system can't perform the operation now. Try again later.
Articles 1–20