Eric Bylaska

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39 artikel

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Karol KowalskiPacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov
Niri GovindPhysicist, Pacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov
Bert de JongLawrence Berkeley National LaboratoryEmail yang diverifikasi di lbl.gov
Edoardo ApràPacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov
Paul G. TratnyekOHSU-PSU School of Public Health, Oregon Health & Science UniversityEmail yang diverifikasi di ohsu.edu
Stuart BogatkoEmail yang diverifikasi di imperial.ac.uk
Eugene IltonPNNLEmail yang diverifikasi di pnnl.gov
James RustadPNNL, UC Davis, Corning IncorporatedEmail yang diverifikasi di science.doe.gov
Kevin M. RossoPacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov
David DixonThe University of AlabamaEmail yang diverifikasi di ua.edu
Ryoichi KawaiDepartment of Physics, University of Alabama at BirminghamEmail yang diverifikasi di uab.edu
Fei GaoProfessor of Nuclear Engineering and Radiological Sciences, University of MichiganEmail yang diverifikasi di umich.edu
Gregory SchenterPacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov
DUNYOU WANGShandong Normal UniversityEmail yang diverifikasi di sdnu.edu.cn
Raymond Atta-FynnLos Alamos National LaboratoryEmail yang diverifikasi di lanl.gov
Emilie CauëtAssistant Professor, Université Libre de BruxellesEmail yang diverifikasi di ulb.ac.be
Robert J. HarrisonStony Brook UniversityEmail yang diverifikasi di stonybrook.edu
William J. WeberProfessor Emeritus, University of TennesseeEmail yang diverifikasi di utk.edu
Scott BadenProfessor of Computer Science and Engineering, University of California, San DiegoEmail yang diverifikasi di eng.ucsd.edu
Nicholas BaumanPacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov

Ikuti

Eric Bylaska

Chemical Physics Theory Team, Pacific Northwest National Laboratory

Email yang diverifikasi di pnnl.gov

Geochemistry Environmental Chemistry NWChem Computational Chemistry High Performance Computing


Judul Urutkan menurut kutipan Urutkan menurut tahun Urutkan menurut judul	Dikutip oleh Dikutip oleh	Tahun
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	4560	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	874	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	675	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	434*	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	237	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	229	2010
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	193	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	115	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	112*	2000
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	110	2017
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	109	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	107	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	94	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	91	1996
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	84	2009
Water and carbon dioxide adsorption at olivine surfaces S Kerisit, EJ Bylaska, AR Felmy Chemical Geology 359, 81-89, 2013	83	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	83	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	81	2016

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