Skip to Main Content U.S. Department of Energy
Fundamental and Computational Sciences Directorate

Staff information

Eric Bylaska

Chemical Physics Theory Team
Chemist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-91
Richland, WA 99352

PNNL Publications

2021

  • Bauman N.P., H. Liu, E.J. Bylaska, S. Krishnamoorthy, G. Low, C.E. Granade, and N.O. Wiebe, et al. 2021. "Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states." Journal of Chemical Theory and Computation 17, no. 1:201-210. PNNL-SA-154437. doi:10.1021/acs.jctc.0c00909
  • Bylaska E.J., D. Song, N.P. Bauman, K. Kowalski, D. Claudino, and T.S. Humble. 2021. "Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations." Frontiers in Chemistry 9. PNNL-SA-155915. doi:10.3389/fchem.2021.603019
  • Kowalski K., R.A. Bair, N.P. Bauman, J.S. Boschen, E.J. Bylaska, J.A. Daily, and W.A. de Jong, et al. 2021. "From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape." Chemical Reviews 121, no. 8:4962-4998. PNNL-SA-147110. doi:10.1021/acs.chemrev.0c00998
  • Mergelsberg S.T., M.P. Prange, D. Song, E.J. Bylaska, S.A. Saslow, J.G. Catalano, and E.S. Ilton. 2021. "Resolving Configurational Disorder for Impurities in a Low Entropy Phase." Journal of Physical Chemistry Letters 12, no. 24:5689-5694. PNNL-SA-161096. doi:10.1021/acs.jpclett.1c01218

2020

  • Apra E., E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, and M. Valiev, et al. 2020. "NWChem: Past, Present, and Future." The Journal of Chemical Physics 152, no. 18:184102. PNNL-SA-151542. doi:10.1063/5.0004997
  • Bylaska E.J., D. Song, and K.M. Rosso. 2020. "Electron Transfer Calculations Between Edge Sharing Octahedra in Hematite, Goethite, and Annite." Geochimica et Cosmochimica Acta 291. PNNL-SA-149955. doi:10.1016/j.gca.2020.04.036
  • Ilton E.S., L. Kovarik, E. Nakouzi, S.T. Mergelsberg, M.E. McBriarty, and E.J. Bylaska. 2020. "Using Atom Dynamics to Map the Defect Structure Around an Impurity in Nano-Hematite." Journal of Physical Chemistry Letters 11, no. 24:10396-10400. PNNL-SA-153756. doi:10.1021/acs.jpclett.0c02798
  • Mcneill A.S., B. Dallas, J. Eiler, E.J. Bylaska, and D.A. Dixon. 2020. "Reaction Energetics and 13C Fractionation of Alanine Transamination in the Aqueous and Gas Phase." Journal of Physical Chemistry A 124, no. 10:2077-2089. PNNL-SA-150162. doi:10.1021/acs.jpca.9b11783
  • Torralba-Sanchez T.L., E.J. Bylaska, A. Salter-Blanc, D.E. Meisenheimer, M.A. Lyon, and P.G. Tratnyek. 2020. "Reduction of 1,2,3-Trichloropropane (TCP): Pathways and Mechanisms from Computational Chemistry Calculations." Environmental Science Processes & Impacts 22, no. 3:606-616. PNNL-SA-149824. doi:10.1039/c9em00557a

2019

  • Bauman N.P., E.J. Bylaska, S. Krishnamoorthy, G. Low, N.O. Wiebe, C.E. Granade, and M. Roetteler, et al. 2019. "Downfolding of many-body Hamiltonians using active-space models: extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms." Journal of Chemical Physics 151, no. 1:Article Number 014107. PNNL-SA-141041. doi:10.1063/1.5094643
  • Bylaska E.J., J.G. Catalano, S.T. Mergelsberg, S.A. Saslow, O. Qafoku, M.P. Prange, and E.S. Ilton. 2019. "Association of Defects and Zinc in Hematite." Environmental Science & Technology 53, no. 23:13687-13694. PNNL-SA-144849. doi:10.1021/acs.est.9b04323
  • Warneke J., S.Z. Konieczka, G. Hou, E. Apra, C. Kerpen, F. Keppner, and T.C. Schaefer, et al. 2019. "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." Physical Chemistry Chemical Physics. PCCP 21, no. 11:5903-5915. PNNL-SA-135487. doi:10.1039/C8CP05313H

2018

  • Apra E., A. Bhattarai, K.T. Crampton, E.J. Bylaska, N. Govind, W.P. Hess, and P.Z. El-Khoury. 2018. "Time Domain Simulations of Single Molecule Raman Scattering." Journal of Physical Chemistry A 122, no. 37:7437-7442. PNNL-SA-135554. doi:10.1021/acs.jpca.8b05912
  • Bylaska E.J., and K.M. Rosso. 2018. "Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides." Journal of Chemical Theory and Computation 14, no. 8:4416-4426. PNNL-SA-130874. doi:10.1021/acs.jctc.7b01180
  • McBriarty M.E., S.N. Kerisit, E.J. Bylaska, S. Shaw, K. Morris, and E.S. Ilton. 2018. "Iron Vacancies Accommodate Uranyl Incorporation into Hematite." Environmental Science & Technology 52, no. 11:6282-6290. PNNL-SA-131768. doi:10.1021/acs.est.8b00297

2017

  • Bylaska E.J. 2017. "Plane-Wave DFT Methods for Chemistry." In Annual Reports in Computational Chemistry, edited by DA Dixon. 185-228. Amsterdam:Elsevier. PNNL-SA-130900. doi:10.1016/bs.arcc.2017.06.006
  • Bylaska E.J., E. Apra, K. Kowalski, M. Jacquelin, W.A. De Jong, A. Vishnu, and B.J. Palmer, et al. 2017. "Transitioning NWChem to the Next Generation of Manycore Machines." In Exascale Scientific Applications: Scalability and Performance Portability, edited by TP Straatsma, KB Antypas and TJ Williams. 165-186. New York, New York:Chapman and Hall/CRC. PNNL-SA-130902.
  • Bylaska E.J., M. Jacquelin, W.A. De Jong, J.R. Hammond, and M. Klemm. 2017. "Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor." In International Conference on High Performance Computing, June 18-22, 2017, Frankfurt, Germany. Lecture Notes in Computer Science, 10524, 404-418. Cham:Springer. PNNL-SA-130899. doi:10.1007/978-3-319-67630-2_30
  • Chen Y., E.J. Bylaska, and J.H. Weare. 2017. "Weakly bound water structure, bond valence saturation and water dynamics at the Geothite 100 surface/aqueous interface: Ab initio dynamical simulations." Geochemical Transactions 18. PNNL-SA-123047. doi:10.1186/s12932-017-0040-5
  • Jacquelin M., W.A. De Jong, and E.J. Bylaska. 2017. "Towards Highly Scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor." In IEE International Parallel and Distributed Processing Symposium (IPDPS 2017), May 29-June 2, 2017, Orlando, Florida, 234-243. Piscataway, New Jersey:IEEE. PNNL-SA-130901. doi:10.1109/IPDPS.2017.26
  • McBriarty M.E., J.A. Soltis, S.N. Kerisit, O. Qafoku, M.E. Bowden, E.J. Bylaska, and J.J. De Yoreo, et al. 2017. "Trace Uranium Partitioning in a Multi-Phase Nano-FeOOH System." Environmental Science & Technology 51, no. 9:4970-4977. PNNL-SA-123284. doi:10.1021/acs.est.7b00432
  • Nguyen T., P. Cicotti, E.J. Bylaska, D. Quinlan, and S.B. Baden. 2017. "Automatic Translation of MPI Source into a Latency-tolerant, Data-driven Form." Journal of Parallel and Distributed Computing 106. PNNL-SA-124997. doi:10.1016/j.jpdc.2017.02.009
  • Pavitt A.S., E.J. Bylaska, and P.G. Tratnyek. 2017. "Oxidation Potentials of Phenols and Anilines: Correlation Analysis of Electrochemical and Theoretical Values." Environmental Science: Processes & Impacts 19, no. 3:339-349. PNNL-SA-123390. doi:10.1039/C6EM00694A
  • Tratnyek P.G., E.J. Bylaska, and E.J. Weber. 2017. "In Silico Environmental Chemical Science: Properties and Processes From Statistical and Computational Modelling." Environmental Science Processes & Impacts 19, no. 3:188-202. PNNL-SA-126230. doi:10.1039/c7em00053g

2016

  • Atta Fynn R., E.J. Bylaska, and W.A. De Jong. 2016. "Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions." Journal of Physical Chemistry A 120, no. 51:10216-10222. PNNL-SA-122830. doi:10.1021/acs.jpca.6b09878
  • Chen Y., E.J. Bylaska, and J.H. Weare. 2016. "First Principle Estimation of Geochemically Important Transition Metal Oxide Properties: Structure and Dynamics of the Bulk, Surface and Mineral/Aqueous Fluid Interface." In Molecular Modeling of Geochemical Reactions: An Introduction, edited by JD Kubicki. 107-149. Chichester:John Wiley & Sons, Ltd. PNNL-SA-130898. doi:10.1002/9781118845226.ch4
  • Hu H., Y. Zhao, J.R. Hammond, E.J. Bylaska, E. Apra, H.J. van Dam, and J. Li, et al. 2016. "Theoretical studies of the global minima and polarizabilities of small lithium clusters." Chemical Physics Letters 644. PNNL-SA-107717. doi:10.1016/j.cplett.2015.11.049
  • Kerisit S.N., E.J. Bylaska, m.s. Massey, M.E. McBriarty, and E.S. Ilton. 2016. "Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (a-FeOOH): Interpretation of X-Ray Absorption Spectroscopy of Trace Polyvalent Metals." Inorganic Chemistry 55, no. 22:11736-11746. PNNL-SA-119375. doi:10.1021/acs.inorgchem.6b01773
  • Salter-Blanc A., E.J. Bylaska, M.A. Lyon, S.C. Ness, and P.G. Tratnyek. 2016. "Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide." Environmental Science & Technology 50, no. 10:5094-5102. PNNL-SA-119652. doi:10.1021/acs.est.6b00924

2015

  • Autschbach J., N. Govind, R. Atta Fynn, E.J. Bylaska, J.H. Weare, and W.A. de Jong. 2015. "Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems." In Computational Methods in Lanthanide and Actinide Chemistry, edited by M Dolg. 299-342. Hoboken, New Jersey:John Wiley & Sons, Inc. PNNL-SA-101465.
  • Fulton J.L., N. Govind, T. Huthwelker, E.J. Bylaska, A. Vjunov, S. Pin, and T.D. Smurthwaite. 2015. "Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-Ray Absorption Near-Edge Spectra of a-Alumina, Sodium Aluminate, Aqueous Al3+·(H2O)6, and Aqueous Al(OH)4-." Journal of Physical Chemistry B 119, no. 26:8380-8388. PNNL-SA-106742. doi:10.1021/jp511602n
  • Salter-Blanc A., E.J. Bylaska, H. Johnston, and P.G. Tratnyek. 2015. "Predicting Reduction Rates of Energetic Nitroaromatic Compounds Using Calculated One-Electron Reduction Potentials." Environmental Science & Technology 49, no. 6:3778-3786. PNNL-SA-106393. doi:10.1021/es505092s

2013

  • Atta Fynn R., E.J. Bylaska, and W.A. De Jong. 2013. "Importance of counteranions on the hydration structure of the curium ion." Journal of Physical Chemistry Letters 4, no. 13:2166-2170. PNNL-SA-95323. doi:10.1021/jz400887a
  • Bogatko S.A., E.L. Cauet, E.J. Bylaska, G.K. Schenter, J.L. Fulton, and J.H. Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry - A European Journal 19, no. 9:3047-3060. PNNL-SA-88496. doi:10.1002/chem.201202821
  • Bylaska E.J., J.Q. Weare, and J.H. Weare. 2013. "Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations." Journal of Chemical Physics 139, no. 7:Article No. 074114. PNNL-SA-97206. doi:10.1063/1.4818328
  • El-Khoury P.Z., E.J. Bylaska, and W.P. Hess. 2013. "Time Domain Simulations of Chemical Bonding Effects in Surface-Enhanced Spectroscopy." Journal of Chemical Physics 139, no. 17:Article No. 174303. PNNL-SA-96865. doi:10.1063/1.4827455
  • Kerisit S.N., E.J. Bylaska, and A.R. Felmy. 2013. "Water and Carbon Dioxide Adsorption at Olivine Surfaces." Chemical Geology 359. PNNL-SA-96624. doi:10.1016/j.chemgeo.2013.10.004
  • Odoh S.O., E.J. Bylaska, and W.A. De Jong. 2013. "Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution using Car-Parrinello Molecular Dynamics Free Energy Simulations." Journal of Physical Chemistry A 117, no. 47:12256-12267. PNNL-SA-97553. doi:10.1021/jp4096248
  • Salter-Blanc A., E.J. Bylaska, J.J. Ritchie, and P.G. Tratnyek. 2013. "Mechanisms and Kinetics of Alkaline Hydrolysis of the Energetic Nitroaromatic Compounds 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN)." Environmental Science & Technology 47, no. 13:6790-6798. PNNL-SA-93956. doi:10.1021/es304461t

2012

  • Atta-Fynn R., D.F. Johnson, E.J. Bylaska, E.S. Ilton, G.K. Schenter, and W.A. De Jong. 2012. "Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations." Inorganic Chemistry 51, no. 5:3016-3024. PNNL-SA-83752. doi:10.1021/ic202338z
  • Atta-Fynn R., E.J. Bylaska, and W.A. De Jong. 2012. "Free energies and mechanisms of water exchange around Uranyl from first principles molecular dynamics." In 2011 Materials Research Society Fall Meeting - Symposium A - Material Challenges in Current and Future Nuclear Technologies, 1383, mrsf11-1383-a07-06. Cambridge:Cambridge University Press. PNNL-SA-84308. doi:10.1557/opl.2012.181
  • Cauet E.L., S.A. Bogatko, E.J. Bylaska, and J.H. Weare. 2012. "Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics." Inorganic Chemistry 51, no. 20:10856-10869. PNNL-SA-88411.
  • Fulton J.L., E.J. Bylaska, S.A. Bogatko, M. Balasubramanian, E.L. Cauet, G.K. Schenter, and J.H. Weare. 2012. "Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly charged transition metal ions." The Journal of Physical Chemistry Letters 3, no. 18:2588-2593. PNNL-SA-88414. doi:10.1021/jz3008497
  • Henager C.H., F. Gao, S.Y. Hu, G. Lin, E.J. Bylaska, and N. Zabaras. 2012. Simulating Interface Growth and Defect Generation in CZT - Simulation State of the Art and Known Gaps. PNNL-22055. Richland, WA: Pacific Northwest National Laboratory. Simulating Interface Growth and Defect Generation in CZT - Simulation State of the Art and Known Gaps
  • Stott A.C., T.P. Vaid, E.J. Bylaska, and D.A. Dixon. 2012. "Tuning Band Gap Energies in Pb3(C6X6) Extended Solid-State Structures." Journal of Physical Chemistry C 116, no. 15:8370-8378. PNNL-SA-87707. doi:10.1021/jp211967u

2011

  • Atta-Fynn R., E.J. Bylaska, G.K. Schenter, and W.A. De Jong. 2011. "Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies." Journal of Physical Chemistry A 115, no. 18:4665-4677. PNNL-SA-77578. doi:10.1021/jp201043f
  • Bylaska E.J., K.L. Tsemekhman, S.B. Baden, J.H. Weare, and H. Jonsson. 2011. "Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange." Journal of Computational Chemistry 32, no. 1:54-69. PNNL-SA-64272.
  • Campbell C.T., A.K. Datye, G.A. Henkelman, R.F. Lobo, W.F. Schneider, L.D. Spicer, and W.T. Tysoe, et al. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop. PNNL-20426. Richland, WA: Pacific Northwest National Laboratory. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop
  • Govind N., E.J. Bylaska, W.A. De Jong, K. Kowalski, T. Straatsma, M. Valiev, and H.J. van Dam. 2011. "NWChem." In Encyclopedia of Parallel Computing, edited by D Padua. 1345-1353. New York, New York:Springer. PNNL-SA-75220.
  • van Dam H.J., W.A. De Jong, E.J. Bylaska, N. Govind, K. Kowalski, T. Straatsma, and M. Valiev. 2011. "NWChem: scalable parallel computational chemistry." Wiley Interdisciplinary Reviews. Computational Molecular Science 1, no. 6:888-894. PNNL-SA-76231. doi:10.1002/wcms.62

2010

  • Bogatko S.A., E.J. Bylaska, and J.H. Weare. 2010. "First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+ Ion in Aqueous Solutions." Journal of Physical Chemistry A 114, no. 5:2189-2200. PNNL-SA-70848. doi:10.1021/jp904967n
  • Bylaska E.J., K.A. Glass, D.J. Baxter, S.B. Baden, and J.H. Weare. 2010. "Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second." Journal of Physics: Conference Series 180, no. 1. PNNL-SA-66763. doi:10.1088/1742-6596/180/1/012028
  • Bylaska E.J., K.R. Glaesemann, A.R. Felmy, M. Vasiliu, D.A. Dixon, and P.G. Tratnyek. 2010. "Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab initio Electronic Structure Theory." Journal of Physical Chemistry A 114, no. 46:12269-12282. PNNL-SA-73300. doi:10.1021/jp105726u
  • Cauet E., S.A. Bogatko, J.H. Weare, J.L. Fulton, G.K. Schenter, and E.J. Bylaska. 2010. "Structure and Dynamics of the Hydration Shells of the Zn2+ Ion from ab initio Molecular Dynamics and Combined ab initio and Classical Molecular Dynamics Simulations." Journal of Chemical Physics 132, no. 19:Article 194502. PNNL-SA-67713. doi:16248, 16249, 56674
  • De Jong W.A., E.J. Bylaska, N. Govind, C.L. Janssen, K. Kowalski, T. Muller, and I. Nielsen, et al. 2010. "Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry." Physical Chemistry Chemical Physics. PCCP 12, no. 26:6896-6920. PNNL-SA-71071.
  • Rustad J.R., E.J. Bylaska, V.E. Jackson, and D.A. Dixon. 2010. "Calculation of boron-isotope fractionation between B(OH)(3)(aq) and B(OH)(4)(-)(aq)." Geochimica et Cosmochimica Acta 74, no. 10:2843-2850. PNNL-SA-72955. doi:10.1016/j.gca.2010.02.032
  • Rustad J.R., W.H. Casey, Q. Yin, E.J. Bylaska, A.R. Felmy, S.A. Bogatko, and V.E. Jackson, et al. 2010. "Isotopic Fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with Carbonate Minerals." Geochimica et Cosmochimica Acta 74, no. 22:6301-6323. PNNL-SA-72343.
  • Stott A.C., J.I. Brauer, A. Garg, S.V. Pepper, P.B. Abel, C. DellaCorte, and R.D. Noebe, et al. 2010. "Bonding and microstructural stability in Ni55Ti45 studied by experimental and theoretical methods." Journal of Physical Chemistry C 114, no. 46:19704-19713. PNNL-SA-75637.
  • Valiev M., E.J. Bylaska, N. Govind, K. Kowalski, T. Straatsma, H.J. van Dam, and D. Wang, et al. 2010. "NWChem: a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations." Computer Physics Communications 181, no. 9:1477-1489. PNNL-SA-66553. doi:10.1016/j.cpc.2010.04.018

2009

  • Bylaska E.J., M. Holst, and J.H. Weare. 2009. "Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory." Journal of Chemical Theory and Computation 5, no. 4:937-948. PNNL-SA-62100. doi:10.1021/ct800350j
  • Nichols P.J., N. Govind, E.J. Bylaska, and W.A. De Jong. 2009. "Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem." Journal of Chemical Theory and Computation 5, no. 3:491-499. PNNL-SA-61552. doi:10.1021/ct8002892
  • Windus T.L., E.J. Bylaska, K.L. Tsemekhman, J. Andzelm, and N. Govind. 2009. "Computational Nanoscience with NWChem." Journal of Computational and Theoretical Nanoscience 6, no. 6 SP ISS:1297-1304. PNNL-SA-62823.

2008

  • Bylaska E.J., M. Dupuis, and P.G. Tratnyek. 2008. "One-Electron-Transfer Reactions of Polychlorinated Ethylenes: Concerted and Stepwise Cleavages." Journal of Physical Chemistry A 112, no. 16:3712-3721. PNNL-SA-51481.
  • Nichols P., E.J. Bylaska, G.K. Schenter, and W.A. De Jong. 2008. "Equatorial and Apical Solvent Shells of the UO22? Ion." Journal of Chemical Physics 128, no. 12:124507. PNNL-SA-58106. doi:10.1063/1.2884861
  • Valiev M., E.J. Bylaska, M. Dupuis, and P.G. Tratnyek. 2008. "Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution." Journal of Physical Chemistry A 112, no. 12:2713-2720. PNNL-SA-56528. doi:10.1021/jp7104709

2007

  • Bylaska E.J., M. Valiev, J.R. Rustad, and J.H. Weare. 2007. "Structure and Dynamics of the Hydration Shells of the Al3+ Ion." Journal of Chemical Physics 126, no. 10:Art.no.104505. PNNL-SA-52973.
  • Du J., L.R. Corrales, K.L. Tsemekhman, and E.J. Bylaska. 2007. "Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interactions correction." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255, no. 1 (SP ISS):188-194. PNNL-SA-50838.
  • Gao F., J. Du, E.J. Bylaska, M. Posselt, and W.J. Weber. 2007. "Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide." Applied Physics Letters 90, no. 22:Art. No. 221915. PNNL-SA-55091. doi:10.1063/1.2743751
  • Rustad J.R., and E.J. Bylaska. 2007. "Ab Initio Calculation of Isotopic Fractionation in B(OH)3(aq) and BOH4?(aq)." Journal of the American Chemical Society 129, no. 8:2222-2223. PNNL-SA-58285. doi:10.1021/ja0683335

2006

  • Bickmore B.R., K.M. Rosso, C.J. Tadanier, E.J. Bylaska, and D. Doud. 2006. "Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects." Geochimica et Cosmochimica Acta 70, no. 16:4057-4071. PNNL-SA-46450. doi:10.1016/j.gca.2006.06.006
  • Bylaska E.J. 2006. "Estimating The Thermodynamics And Kinetics Of Chlorinated Hydrocarbon Degradation." Theoretical Chemistry Accounts 116, no. 1-3:281-296. PNNL-SA-46449. doi:10.1007/s00214-005-0042-8
  • Bylaska E.J., K.L. Tsemekhman, and F. Gao. 2006. "New Development of Self-Interaction Corrected DFT for Extended Systems Applied to the Calculation of Native Defects in 3C-SiC." Physica Scripta T124. PNNL-SA-45880.
  • Felmy A.R., E.J. Bylaska, D.A. Dixon, M. Dupuis, J.W. Halley, R. Kawai, and K.M. Rosso, et al. 2006. Computational Studies in Molecular Geochemistry and Biogeochemistry. PNNL-15462. Richland, WA: Pacific Northwest National Laboratory. Computational Studies in Molecular Geochemistry and Biogeochemistry

2005

  • Bylaska E.J., M. Dupuis, and P.G. Tratnyek. 2005. "Ab Initio Electronic Structure Study of One-Electron Reduction Of Polychlorinated Ethylenes." Journal of Physical Chemistry A 109, no. 26:5905-5916. PNNL-SA-44752.
  • Gao F., E.J. Bylaska, and W.J. Weber. 2005. "Defect Properties in GaN: Ab Initio and Empirical Potential Calculations." Materials Science Forum 475-479, no. 1-5:3087-3090. PNNL-SA-41760.
  • Swaddle T.W., J. Rosenquist, P. Yu, E.J. Bylaska, B.L. Phillips, and W.H. Casey. 2005. "Kinetic Evidence for Five-Coordination in AlOH(aq)2+ Ion." Science 308, no. 5727:1450-1453. PNNL-SA-45039.

2004

  • Bylaska E.J., D.A. Dixon, A.R. Felmy, E. Apra, T.L. Windus, C. Zhan, and P.G. Tratnyek. 2004. "The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-diphenyl-trichloroethane from Ab Initio Electronic Structure Theory." Journal of Physical Chemistry A 108, no. 27:5883-5893. PNNL-SA-39911.
  • Gao F., E.J. Bylaska, A. El-Azab, and W.J. Weber. 2004. "Comparative Study of Defect Properties in GaN: Ab initio and Empirical Potential Calculations." In Radiation Effects and Ion Beam Processing of Materials, Materials Research Society Symposium Proceedings held December 1-5, 2003, Boston, Massachusetts, edited by LM Wang, R Fromknecht, LL Snead, DF Downey and H Takahashi, 792, 543-548, Paper No. 6.7. Warrendale, Pennsylvania:Materials Research Society. PNNL-SA-40322.
  • Gao F., E.J. Bylaska, A. El-Azab, and W.J. Weber. 2004. "Wannier Orbitals and Bonding Properties of Interstitial and Antisite Defects in GaN." Applied Physics Letters 85, no. 23:5565-5567. PNNL-SA-41247.
  • Gao F., E.J. Bylaska, and W.J. Weber. 2004. "Intrinsic Defect Properties in GaN Calculated By Ab Initio and Empirical Potential Methods." Physical Review. B, Condensed Matter and Materials Physics 70, no. 24:245208-1-245208-8. PNNL-SA-41789. doi:10.1103/PhysRevB.70.245208
  • Miehr R., P.G. Tratnyek, J. Bandstra, M. Scherer, M. Alowitz, and E.J. Bylaska. 2004. "Diversity of Contaminant Reduction Reactions by Zero-Valent Iron: Role of the Reductate." Environmental Science & Technology 38, no. 1:139-147. PNNL-SA-39020.

2003

  • Apra E., E.J. Bylaska, D.J. Dean, A. Fortunelli, F. Gao, P. Krstic, and J. Wells, et al. 2003. "NWChem for Materials Science." Computational Materials Science 28, no. 2:209-221. PNNL-SA-38228.
  • Park B., E.J. Bylaska, and L.R. Corrales. 2003. "Energy Dependence of Vitreous B2O3 On Boroxol Ring Concentration." Physics and Chemistry of Glasses 44, no. 3:174-177. PNNL-SA-41203.
  • Rustad J.R., A.R. Felmy, and E.J. Bylaska. 2003. "Molecular simulation of the magnetite-water interface." Geochimica et Cosmochimica Acta 67, no. 5:1001-1016. PNNL-SA-36180.
  • Rustad J.R., A.R. Felmy, K.M. Rosso, and E.J. Bylaska. 2003. "Ab initio investigation of the structures of NaOH hydrates and their Na+ and OH- coordination polyhedra." The American Mineralogist 88, no. 2-3:436-449. PNNL-SA-35500.
  • Valiev M., E.J. Bylaska, and J.H. Weare. 2003. "Calculations of the Electronic Structure of 3d Transition Metal Dimers with Projector Augmented Plane Wave Method." Journal of Chemical Physics 119, no. 12:5955-5964. PNNL-SA-36780.
  • Windus T.L., E.J. Bylaska, M. Dupuis, S. Hirata, L.A. Pollack, D.M. Smith, and T. Straatsma, et al. 2003. "NWChem: New Functionality." In 3rd International Conference on Computational Science; Lecture notes in computer science, edited by Sloot, P., 2660, 168-180. Berlin:Springer. PNNL-SA-38145.

2002

  • Bylaska E.J., D.A. Dixon, A.R. Felmy, and P.G. Tratnyek. 2002. "One-Electron Reduction of Substituted Chlorinated Methanes as Determined from Ab Initio Electronic Structure Theory." Journal of Physical Chemistry A 106, no. 47:11581-11593. PNNL-SA-36781.
  • Bylaska E.J., M. Valiev, R. Kawai, and J.H. Weare. 2002. "Parallel Implementation of the Projector Augmented Plane Wave Method for Charged Systems." Computer Physics Communications 143, no. 1:11-28. PNNL-SA-34313.
  • Valiev M., E.J. Bylaska, A. Gramada, and J.H. Weare. 2002. "First Principles Molecular Dynamics Simulations Using Density-Functional Theory." In Reviews of Modern Quantum Chemistry: A Celebration of the Contributions of Robert G Parr. Singapore, River Edge, New Jersey:World Scientific Publishing Company, Inc. PNNL-SA-35277.

2001

  • Gao F., E.J. Bylaska, W.J. Weber, and L.R. Corrales. 2001. "Ab Initio and Empirical Potential Studies of Defect Properties in 3C-SiC." Physical Review. B, Condensed Matter 64, no. 24:245208, 1-7. PNNL-SA-34693.
  • Gao F., E.J. Bylaska, W.J. Weber, and L.R. Corrales. 2001. "Native Defect Properties in Beta-SiC: Ab Initio and Empirical Potential Calculations." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 180, no. 1-4:286-292. PNNL-SA-33426.
  • Rosso K.M., J.R. Rustad, and E.J. Bylaska. 2001. "The Cs/K Exchange in Muscovite Interlayers: An Ab Initio Treatment." Clays and Clay Minerals 49, no. 6:500-513. PNNL-SA-33920.
  • Zachara J.M., N.S. Foster, J.E. Amonette, E.J. Bylaska, A.R. Felmy, P.L. Gassman, and S.M. Heald, et al. 2001. Annual Report 2000 Environmental Dynamics and Simulation. PNNL-13456. Richland, WA: Pacific Northwest National Laboratory. Annual Report 2000 Environmental Dynamics and Simulation

2000

  • Bylaska E.J., D.A. Dixon, and A.R. Felmy. 2000. "The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions: Applications of ab initio Electronic Structure Theory." Journal of Physical Chemistry A 104, no. 3:610-617. PNNL-SA-31383.
  • Bylaska E.J., R. Kawai, and J.H. Weare. 2000. "From Small to Large Behavior: The Transition from the Aromatic to the Peierls Regime in Carbon Rings." Journal of Chemical Physics 113, no. 15:6096-6106. PNNL-SA-33659.
  • Kendall R.A., E. Apra, D.E. Bernholdt, E.J. Bylaska, M. Dupuis, G.I. Fann, and R.J. Harrison, et al. 2000. "High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application." Computer Physics Communications 128, no. 1 - 2:260 - 283. PNNL-SA-27337.
  • Lubin M., E.J. Bylaska, and J.H. Weare. 2000. "Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters." Chemical Physics Letters 322. PNNL-SA-31385.
  • Zachara J.M., N.S. Foster, J.E. Amonette, E.J. Bylaska, A.R. Felmy, P.L. Gassman, and S.M. Heald, et al. 2000. Annual Report 1999 Environmental Dynamics & Simulation. PNNL-13206. Richland, WA: Pacific Northwest National Laboratory. Annual Report 1999 Environmental Dynamics & Simulation

Science at PNNL

Core Research Areas

User Facilities

Centers & Institutes

Research Highlights

View All Research Highlights & Staff Accomplishments

RSS Feed

Contacts