Eric Bylaska
Eric Bylaska
William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory
Verified email at pnnl.gov
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
36052010
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
8342000
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
430*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
2272004
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
2102004
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, 2005
2052005
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
1802010
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
1732005
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
1441995
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
1132001
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
962008
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
871996
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
82*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
812010
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
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
752010
Molecular simulation of the magnetite-water interface
JR Rustad, AR Felmy, EJ Bylaska
Geochimica et cosmochimica acta 67 (5), 1001-1016, 2003
732003
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
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
652009
Ab initio calculation of isotopic fractionation in B (OH) 3 (aq) and BOH4-(aq)
JR Rustad, EJ Bylaska
Journal of the American Chemical Society 129 (8), 2222-2223, 2007
632007
The system can't perform the operation now. Try again later.
Articles 1–20