Eric Bylaska

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Karol KowalskiPacific Northwest National LaboratoryAdresse e-mail validée de pnnl.gov
Bert de JongLawrence Berkeley National LaboratoryAdresse e-mail validée de lbl.gov
Niri GovindPhysicist, Pacific Northwest National LaboratoryAdresse e-mail validée de pnnl.gov
Edoardo ApràPacific Northwest National LaboratoryAdresse e-mail validée de pnnl.gov
Paul G. TratnyekOHSU-PSU School of Public Health, Oregon Health & Science UniversityAdresse e-mail validée de ohsu.edu
Stuart BogatkoAdresse e-mail validée de imperial.ac.uk
James RustadPNNL, UC Davis, Corning IncorporatedAdresse e-mail validée de science.doe.gov
Eugene IltonPNNLAdresse e-mail validée de pnnl.gov
Kevin M. RossoPacific Northwest National LaboratoryAdresse e-mail validée de pnnl.gov
David DixonThe University of AlabamaAdresse e-mail validée de ua.edu
Ryoichi KawaiDepartment of Physics, University of Alabama at BirminghamAdresse e-mail validée de uab.edu
Fei GaoProfessor of Nuclear Engineering and Radiological Sciences, University of MichiganAdresse e-mail validée de umich.edu
Gregory SchenterPacific Northwest National LaboratoryAdresse e-mail validée de pnnl.gov
DUNYOU WANGShandong Normal UniversityAdresse e-mail validée de sdnu.edu.cn
Raymond Atta-FynnLos Alamos National LaboratoryAdresse e-mail validée de lanl.gov
Emilie CauëtAssistant Professor, Université Libre de BruxellesAdresse e-mail validée de ulb.ac.be
William J. WeberProfessor Emeritus, University of TennesseeAdresse e-mail validée de utk.edu
Scott BadenProfessor of Computer Science and Engineering, University of California, San DiegoAdresse e-mail validée de eng.ucsd.edu
Nicholas BaumanPacific Northwest National LaboratoryAdresse e-mail validée de pnnl.gov
Robert J. HarrisonStony Brook UniversityAdresse e-mail validée de stonybrook.edu

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Eric Bylaska

Chemical Physics Theory Team, Pacific Northwest National Laboratory

Adresse e-mail validée de pnnl.gov

Geochemistry Environmental Chemistry NWChem Computational Chemistry High Performance Computing


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	4575	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	875	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	654	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	250*	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	236	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	230	2010
NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020	216	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	188	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	158	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	129	2001
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	116	2010
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	116*	2000
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	108	2008
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	107	2017
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	105	2010
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	95	2019
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	94	1996
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	84	2016
Water and carbon dioxide adsorption at olivine surfaces S Kerisit, EJ Bylaska, AR Felmy Chemical Geology 359, 81-89, 2013	82	2013
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	80	2000

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