E. Bylaska

发表

Holger Fröning, Robert Latham, Marat Valiev, 2011, Encyclopedia of Parallel Computing.

Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States.

Nathan A. Baker, Nicholas P. Bauman, S. Krishnamoorthy, 2020, Journal of chemical theory and computation.

Utilizing high performance computing for chemistry: parallel computational chemistry.

Roland Lindh, Valera Veryazov, Karol Kowalski, 2010, Physical chemistry chemical physics : PCCP.

Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.

Eric J. Bylaska, John H. Weare, Jonathan Weare, 2013, The Journal of chemical physics.

Lawrence Berkeley National Laboratory Recent Work Title Automatic translation of MPI source into a latency-tolerant , data-driven form Permalink

D. Quinlan, E. Bylaska, Pietro Cicotti, 2017 .

Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects

E. Bylaska, K. Rosso, B. Bickmore, 2006 .

Defect Properties in GaN: Ab Initio and Empirical Potential Calculations

Fei Gao, E. Bylaska, W. Weber, 2005 .

Intrinsic defect properties in GaN calculated by ab initio and empirical potential methods

Fei Gao, E. Bylaska, W. Weber, 2004 .

Thermodynamics of tetravalent thorium and uranium complexes from first-principles calculations.

E. Bylaska, W. D. de Jong, K. Bhaskaran-Nair, 2013, The journal of physical chemistry. A.

Trace Uranium Partitioning in a Multiphase Nano-FeOOH System.

S. Kerisit, E. Bylaska, E. Ilton, 2017, Environmental science & technology.

Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method

E. Bylaska, M. Valiev, J. Weare, 2003 .

Scalable Parallel Numerical Methods and Software Tools for Material Design

Scott B. Baden, Eric J. Bylaska, John H. Weare, 1994, PPSC.

Plane-Wave DFT Methods for Chemistry

E. Bylaska, 2017 .

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

Effect of Temperature on Local Hydration of Zn in Hematite

E. Bylaska, E. Ilton, S. Saslow, 2022, ACS Earth and Space Chemistry.

Ab initio calculation of isotopic fractionation in B(OH)3(aq) and BOH4-(aq).

E. Bylaska, J. Rustad, 2007, Journal of the American Chemical Society.

Isotopic fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with carbonate minerals

E. Bylaska, W. Casey, D. Dixon, 2010 .

Transitioning NWChem to the Next Generation of Manycore Machines

Tjerk P. Straatsma, Michael Klemm, Eric J. Bylaska, 2017 .

Predicting reduction rates of energetic nitroaromatic compounds using calculated one-electron reduction potentials.

Paul G Tratnyek, E. Bylaska, Alexandra J Salter-Blanc, 2015, Environmental science & technology.

Time domain simulations of chemical bonding effects in surface-enhanced spectroscopy.

W. Hess, E. Bylaska, P. El-Khoury, 2013, The Journal of chemical physics.

Reduction of 1,2,3-trichloropropane (TCP): pathways and mechanisms from computational chemistry calculations.

Paul G Tratnyek, E. Bylaska, Alexandra J Salter-Blanc, 2020, Environmental science. Processes & impacts.

Oxidation potentials of phenols and anilines: correlation analysis of electrochemical and theoretical values.

Paul G Tratnyek, E. Bylaska, Ania S Pavitt, 2017, Environmental science. Processes & impacts.

A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

E. Bylaska, K. Rosso, J. Zádor, 2020, Materials Theory.

Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (α-FeOOH): Interpretation of X-ray Absorption Spectroscopy of Trace Polyvalent Metals.

S. Kerisit, E. Bylaska, E. Ilton, 2016, Inorganic chemistry.

Computational Studies in Molecular Geochemistry and Biogeochemistry

T. Straatsma, J. W. Halley, G. Voth, 2006 .

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.

Jonathan M Waldrop, Edward F. Valeev, Jeffery S. Boschen, 2021, Chemical reviews.

Self-Consistent Self-Interaction Corrected DFT: The Method and Applications to Extended and Confined Systems

H. Jónsson, E. Bylaska, K. Tsemekhman, 2004 .

Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide.

Paul G Tratnyek, E. Bylaska, Alexandra J Salter-Blanc, 2016, Environmental science & technology.

Using Atom Dynamics to Map the Defect Structure Around an Impurity in Nano-Hematite.

E. Bylaska, L. Kovarik, E. Ilton, 2020, The journal of physical chemistry letters.

Scalable Parallel Numerical Methods and Software Tools for Material Design

A. Edelman, S. Kohn, E. Bylaska, 1994, PPSC.

Tuning Band Gap Energies in Pb3(C6X6) Extended Solid-State Structures

E. Bylaska, T. Vaid, D. Dixon, 2012 .

Periodic plane-wave electronic structure calculations on quantum computers

Nicholas P. Bauman, Bo Peng, K. Kowalski, 2022, Materials Theory.

Gas‐Phase Ion‐Molecule Interactions in a Collision Reaction Cell with ICP‐MS/MS: Investigations with CO2 as the Reaction Gas

E. Bylaska, E. Hoppe, Richard M Cox, 2022, Geostandards and Geoanalytical Research.

DEVELOPMENT OF BOND-LENGTH ALTERNATION IN VERY LARGE CARBON RINGS : LDA PSEUDOPOTENTIAL RESULTS

Eric J. Bylaska, John H. Weare, Ryoichi Kawai, 1998 .

Diversity of contaminant reduction reactions by zerovalent iron: role of the reductate.

Paul G Tratnyek, E. Bylaska, M. Scherer, 2004, Environmental science & technology.

The Association of Defects and Zinc in Hematite.

E. Bylaska, J. Catalano, M. Prange, 2019, Environmental science & technology.

Iron Vacancies Accommodate Uranyl Incorporation into Hematite.

S. Kerisit, E. Bylaska, E. Ilton, 2018, Environmental science & technology.

Pentavalent Uranium Incorporated in the Structure of Proterozoic Hematite.

D. Paterson, E. Bylaska, A. Slattery, 2022, Environmental science & technology.

Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite

E. Bylaska, K. Rosso, D. Song, 2020 .

Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN).

Paul G Tratnyek, E. Bylaska, D. Dixon, 2022, The journal of physical chemistry. A.

Effect of Temperature on Local Hydration of Zn in Hematite

E. Bylaska, E. Ilton, S. Saslow, 2022, ACS Earth and Space Chemistry.

Structure and hydrolysis of the U(IV), U(V), and U(VI) aqua ions from ab initio molecular simulations.

E. Bylaska, W. D. de Jong, G. Schenter, 2012, Inorganic chemistry.

NWChem for Materials Science

Eric J. Bylaska, Theresa L. Windus, David Jarvis Dean, 2003 .

Equatorial and apical solvent shells of the UO2 2+ ion.

Eric J Bylaska, Patrick Nichols, E. Bylaska, 2008, The Journal of chemical physics.

Kinetic Evidence for Five-Coordination in AlOH(aq)2+ Ion

E. Bylaska, W. Casey, B. Phillips, 2005, Science.

Mechanisms and kinetics of alkaline hydrolysis of the energetic nitroaromatic compounds 2,4,6-trinitrotoluene (TNT) and 2,4-dinitroanisole (DNAN).

Paul G Tratnyek, E. Bylaska, Alexandra J Salter-Blanc, 2013, Environmental science & technology.

High performance computational chemistry: An overview of NWChem a distributed parallel application

David E. Bernholdt, Tjerk P. Straatsma, Robert J. Harrison, 2000 .

Properties of perhalogenated {closo-B10} and {closo-B11} multiply charged anions and a critical comparison with {closo-B12} in the gas and the condensed phase.

E. Bylaska, S. Xantheas, Xue‐Bin Wang, 2019, Physical chemistry chemical physics : PCCP.

Gas-phase ion-molecule interactions in a collision reaction cell with QQQ-ICP-MS: Investigations with N2O as the reaction gas

E. Bylaska, E. Hoppe, Richard M Cox, 2021, Spectrochimica Acta Part B: Atomic Spectroscopy.

The Aqueous Ca 2+ System, in Comparison with Zn 2+ , Fe 3 + , and Al 3 + : An Ab Initio Molecular Dynamics Study

E. Bylaska, G. Schenter, J. Fulton, 2013 .

Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems

Jonathan Weare, N. Govind, E. Bylaska, 2015 .

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Tjerk P. Straatsma, Eric J. Bylaska, Jarek Nieplocha, 2010, Comput. Phys. Commun..

Calculation of boron-isotope fractionation between B(OH)3(aq) and B(OH)4-(aq)

E. Bylaska, D. Dixon, J. Rustad, 2010 .

The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study.

E. Bylaska, G. Schenter, J. Fulton, 2013, Chemistry.

Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2011 The Energetics of Covalent and Non-covalent Binding in Complexes Containing Phosphate and Cationic Amino Groups

R. Littlefield, V. Tipparaju, J. Nieplocha, 2011 .

The Cs/K exchange in muscovite interlayers: An Ab Initio treatment

E. Bylaska, K. Rosso, J. Rustad, 2001 .

Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory.

Michael Holst, Eric J Bylaska, M. Holst, 2009, Journal of chemical theory and computation.

Fully in Silico Calibration of Empirical Predictive Models for Environmental Fate Properties of Novel Munitions Compounds

Eric J. Bylaska, Paul G. Tratnyek, Alexandra J. Salter-Blanc, 2016 .

Water and carbon dioxide adsorption at olivine surfaces

S. Kerisit, E. Bylaska, A. Felmy, 2013 .

Coordination and hydrolysis of plutonium ions in aqueous solution using Car-Parrinello molecular dynamics free energy simulations.

Wibe A de Jong, Eric J Bylaska, E. Bylaska, 2013, The journal of physical chemistry. A.

One-Electron Reduction of Substituted Chlorinated Methanes as Determined from Ab Initio Electronic Structure Theory

Paul G Tratnyek, E. Bylaska, D. Dixon, 2002 .

Estimating the thermodynamics and kinetics of chlorinated hydrocarbon degradation

Eric J. Bylaska, E. Bylaska, 2006 .

Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions.

E. Bylaska, W. D. de Jong, R. Atta-Fynn, 2016, The journal of physical chemistry. A.

Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics.

E. Bylaska, J. Weare, E. Cauët, 2012, Inorganic chemistry.

Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.

E. Bylaska, G. Schenter, J. Fulton, 2010, The Journal of chemical physics.

from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations

E. Bylaska, G. Schenter, J. Fulton, 2010 .

Structure and dynamics of the hydration shells of the Al3+ ion.

E. Bylaska, M. Valiev, J. Rustad, 2007, The Journal of chemical physics.

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Simulating Interface Growth and Defect Generation in CZT – Simulation State of the Art and Known Gaps

Fei Gao, Eric J. Bylaska, Charles H. Henager, 2012 .

Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution.

Marat Valiev, Michel Dupuis, Paul G Tratnyek, 2008, The journal of physical chemistry. A.

Building toward the future in chemical and materials simulation with accessible and intelligently designed web applications

Paul G Tratnyek, E. Bylaska, E. Ilton, 2021, Annual Reports in Computational Chemistry.

In silico environmental chemical science: properties and processes from statistical and computational modelling.

Eric J Weber, Paul G Tratnyek, Eric J Bylaska, 2017, Environmental science. Processes & impacts.

Large‐Scale Plane‐Wave‐Based Density Functional Theory: Formalism, Parallelization, and Applications

Eric J. Bylaska, Marat Valiev, Niranjan Govind, 2011 .

Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms.

Nicholas P. Bauman, S. Krishnamoorthy, M. Troyer, 2019, The Journal of chemical physics.

Native defect properties in β-SiC: Ab initio and empirical potential calculations

W. J. Weber, E. Bylaska, L. Corrales, 2001 .

Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers pdf

Martin Rötteler, Eric J. Bylaska, Sriram Krishnamoorthy, 2019, ArXiv.

NWChem: scalable parallel computational chemistry

H.J.J. van Dam, W.A. de Jong, E. Bylaska, 2011 .

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

Nicholas P. Bauman, K. Kowalski, E. Bylaska, 2020, Frontiers in Chemistry.

NWChem: New Functionality

Tjerk P. Straatsma, Eric J. Bylaska, So Hirata, 2003, International Conference on Computational Science.

Reaction Energetics and 13C Fractionation of Alanine Transamination in the Aqueous and Gas Phases.

E. Bylaska, D. Dixon, J. Eiler, 2020, The journal of physical chemistry. A.

Theoretical studies of the global minima and polarizabilities of small lithium clusters

Eric J. Bylaska, Jeff R. Hammond, Hubertus J. J. van Dam, 2016 .

Ab initio investigation of the structures of NaOH hydrates and their Na+ and OH– coordination polyhedra

E. Bylaska, K. Rosso, J. Rustad, 2003 .

New development of self-interaction corrected DFT for extended systems applied to the calculation of native defects in 3C–SiC

Eric J. Bylaska, Fei Gao, E. Bylaska, 2006 .

Bonding and Microstructural Stability in Ni55Ti45 Studied by Experimental and Theoretical Methods

C. Dellacorte, E. Bylaska, D. Dixon, 2010 .

Free energies for degradation reactions of 1,2,3-trichloropropane from ab initio electronic structure theory.

Paul G Tratnyek, E. Bylaska, K. Glaesemann, 2010, The journal of physical chemistry. A.

Parallel implementation of γ‐point pseudopotential plane‐wave DFT with exact exchange

Scott B. Baden, Eric J. Bylaska, John H. Weare, 2011, J. Comput. Chem..

Molecular simulation of the magnetite-water interface

Eric J. Bylaska, James R. Rustad, Andrew R. Felmy, 2003 .

First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions.

E. Bylaska, J. Weare, S. Bogatko, 2010, The journal of physical chemistry. A.

Advances in Scalable Computational Chemistry: NWChem

N. Govind, K. Kowalski, T. P. Straatsma, 2011 .

Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer.

J. Perdew, E. Bylaska, C. Shahi, 2022, The journal of physical chemistry. A.

Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem.

Niranjan Govind, Eric J Bylaska, Patrick Nichols, 2009, Journal of chemical theory and computation.

Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.

E. Bylaska, W. D. de Jong, G. Schenter, 2011, The journal of physical chemistry. A.

From small to large behavior: The transition from the aromatic to the Peierls regime in carbon rings

E. Bylaska, J. Weare, R. Kawai, 2000 .

First Principles Estimation of Geochemically Important Transition Metal Oxide Properties

Eric J. Bylaska, John H. Weare, E. Bylaska, 2016 .

One-electron reduction potentials from chemical structure theory calculations

Paul G Tratnyek, E. Bylaska, Alexandra J Salter-Blanc, 2011 .

Automatic translation of MPI source into a latency-tolerant, data-driven form

Scott B. Baden, Eric J. Bylaska, Tan Nguyen, 2017, J. Parallel Distributed Comput..

Insights on the Alumina–Water Interface Structure by Direct Comparison of Density Functional Simulations with X-ray Reflectivity

E. Bylaska, J. Catalano, M. Bedzyk, 2018, The Journal of Physical Chemistry C.

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

E. Bylaska, Ying Chen, J. Weare, 2017, Geochemical Transactions.

Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides.

E. Bylaska, K. Rosso, 2018, Journal of chemical theory and computation.

Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor

Michael Klemm, Eric J. Bylaska, Mathias Jacquelin, 2017, ISC Workshops.

Towards Highly scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor

Eric J. Bylaska, Mathias Jacquelin, Wibe A. de Jong, 2017, 2017 IEEE International Parallel and Distributed Processing Symposium (IPDPS).

Ab Initio and Empirical Potential Studies of Defect Properties in 3C-SiC

Eric J. Bylaska, Fei Gao, William J. Weber, 2001 .

Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al(3+)·(H2O)6, and Aqueous Al(OH)4(-).

N. Govind, E. Bylaska, J. Fulton, 2015, The journal of physical chemistry. B.

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions.

E. Bylaska, M. Balasubramanian, G. Schenter, 2012, The journal of physical chemistry letters.

NWChem: Recent and Ongoing Developments.

Nicholas P. Bauman, J. Hammond, B. Peng, 2023, Journal of chemical theory and computation.

Ab Initio atomic simulations of antisite pair recovery in cubic silicon carbide

E. Bylaska, Jincheng Du, M. Posselt, 2007 .

Wannier orbitals and bonding properties of interstitial and antisite defects in GaN

E. Bylaska, A. El-Azab, F. Gao, 2004 .

Comparative Study of Defect Properties in GaN: Ab initio and Empirical Potential Calculations

E. Bylaska, A. El-Azab, F. Gao, 2003 .

LDA Predictions of C20 Isomerizations: Neutral and Charged Species

Eric J. Bylaska, John H. Weare, Peter R. Taylor, 1996 .

Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States.

Nathan A. Baker, Nicholas P. Bauman, S. Krishnamoorthy, 2020, Journal of chemical theory and computation.

Degradation of Chloroform by Zerovalent Iron: Effects of Mechanochemical Sulfidation and Nitridation on the Kinetics and Mechanism.

Paul G Tratnyek, E. Bylaska, Feng He, 2023, Environmental science & technology.

Utilizing metal cation reactions with carbonyl sulfide to remove isobaric interferences in tandem inductively coupled plasma mass spectrometry analyses

E. Bylaska, E. Hoppe, Richard M Cox, 2023, Spectrochimica Acta Part B: Atomic Spectroscopy.

Predicting reduction rates of energetic nitroaromatic compounds using calculated one-electron reduction potentials.

Paul G Tratnyek, E. Bylaska, Alexandra J Salter-Blanc, 2015, Environmental science & technology.

Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters

E. Bylaska, J. Weare, J. Weare, 1999, cond-mat/9905197.

Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second

Scott B. Baden, Eric J. Bylaska, John H. Weare, 2009 .

Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry.

E. Bylaska, D. Song, Maria L Sushko, 2024, The Journal of chemical physics.

Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interaction correction

Eric J. Bylaska, L. René Corrales, E. Bylaska, 2007 .

Time Domain Simulations of Single Molecule Raman Scattering.

W. Hess, N. Govind, E. Bylaska, 2018, The journal of physical chemistry. A.