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Fundamental and Computational Sciences Directorate

Staff information

Eric Bylaska

Interfacial Sciences & Simulation
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-91
Richland, WA 99352

PNNL Publications


  • Chen Y, EJ Bylaska, and JH 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:Article No. 3.  doi:10.1186/s12932-017-0040-5
  • McBriarty ME, JA Soltis, SN Kerisit, O Qafoku, ME Bowden, EJ Bylaska, JJ De Yoreo, and ES Ilton. 2017. "Trace Uranium Partitioning in a Multi-Phase Nano-FeOOH System." Environmental Science & Technology 51(9):4970-4977.  doi:10.1021/acs.est.7b00432
  • Nguyen T, P Cicotti, EJ Bylaska, D Quinlan, and SB Baden. 2017. "Automatic Translation of MPI Source into a Latency-tolerant, Data-driven Form." Journal of Parallel and Distributed Computing 106:1-13.  doi:10.1016/j.jpdc.2017.02.009
  • Pavitt AS, EJ Bylaska, and PG Tratnyek. 2017. "Oxidation Potentials of Phenols and Anilines: Correlation Analysis of Electrochemical and Theoretical Values." Royal Society of Chemistry 19(3):339-349.  doi:10.1039/C6EM00694A
  • Tratnyek PG, EJ Bylaska, and EJ Weber. 2017. "In Silico Environmental Chemical Science: Properties and Processes From Statistical and Computational Modelling." Environmental Science Processes & Impacts 19(3):188-202.  doi:10.1039/c7em00053g


  • Atta Fynn R, EJ Bylaska, and WA De Jong. 2016. "Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions." Journal of Physical Chemistry A 120(51):10216-10222.  doi:10.1021/acs.jpca.6b09878
  • Hu H, YF Zhao, JR Hammond, EJ Bylaska, E Apra, HJJ van Dam, J Li, N Govind, and K Kowalski. 2016. "Theoretical studies of the global minima and polarizabilities of small lithium clusters." Chemical Physics Letters 644:235-242.  doi:10.1016/j.cplett.2015.11.049
  • Kerisit SN, EJ Bylaska, S Massey, ME McBriarty, and ES 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(22):11736-11746.  doi:10.1021/acs.inorgchem.6b01773


  • Autschbach J, N Govind, R Atta Fynn, EJ Bylaska, JH Weare, and WA de Jong. 2015. "Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems." Chapter 12 in Computational Methods in Lanthanide and Actinide Chemistry, ed. M Dolg, pp. 299-342.  John Wiley & Sons, Inc., Hoboken, NJ. 
  • Fulton JL, N Govind, T Huthwelker, EJ Bylaska, A Vjunov, S Pin, and TD 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(26):8380-8388.  doi:10.1021/jp511602n
  • Salter-Blanc A, EJ Bylaska, H Johnston, and PG Tratnyek. 2015. "Predicting Reduction Rates of Energetic Nitroaromatic Compounds Using Calculated One-Electron Reduction Potentials." Environmental Science & Technology 49(6):3778-3786.  doi:10.1021/es505092s


  • Bylaska EJ, JQ Weare, and JH 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(7):Article No. 074114.  doi:10.1063/1.4818328
  • El-Khoury PZ, EJ Bylaska, and WP Hess. 2013. "Time Domain Simulations of Chemical Bonding Effects in Surface-Enhanced Spectroscopy." Journal of Chemical Physics 139(17):Article No. 174303.  doi:10.1063/1.4827455
  • Kerisit SN, EJ Bylaska, and AR Felmy. 2013. "Water and Carbon Dioxide Adsorption at Olivine Surfaces." Chemical Geology 359:81-89.  doi:10.1016/j.chemgeo.2013.10.004
  • Atta Fynn R, EJ Bylaska, and WA De Jong. 2013. "Importance of counteranions on the hydration structure of the curium ion." Journal of Physical Chemistry Letters 4(13):2166-2170.  doi:10.1021/jz400887a
  • Bogatko SA, EL Cauet, EJ Bylaska, GK Schenter, JL Fulton, and JH Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry - A European Journal 19(9):3047-3060.  doi:10.1002/chem.201202821
  • Odoh SO, EJ Bylaska, and WA 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(47):12256-12267.  doi:10.1021/jp4096248
  • Salter-Blanc A, EJ Bylaska, JJ Ritchie, and PG 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(13):6790-6798.  doi:10.1021/es304461t


  • Atta-Fynn R, EJ Bylaska, and WA 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, vol. 1383, pp. mrsf11-1383-a07-06.  Cambridge University Press, Cambridge, United Kingdom.  doi:10.1557/opl.2012.181
  • Atta-Fynn R, DF Johnson, EJ Bylaska, ES Ilton, GK Schenter, and WA 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(5):3016-3024.  doi:10.1021/ic202338z
  • Cauet EL, SA Bogatko, EJ Bylaska, and JH Weare. 2012. "Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics." Inorganic Chemistry 51(20):10856-10869. 
  • Fulton JL, EJ Bylaska, SA Bogatko, M Balasubramanian, EL Cauet, GK Schenter, and JH 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(18):2588-2593.  doi:10.1021/jz3008497
  • Henager CH, Jr, F Gao, SY Hu, G Lin, EJ Bylaska, and N Zabaras. 2012. Simulating Interface Growth and Defect Generation in CZT - Simulation State of the Art and Known GapsPNNL-22055, Pacific Northwest National Laboratory, Richland, WA. 
  • Stott AC, TP Vaid, EJ Bylaska, and DA Dixon. 2012. "Tuning Band Gap Energies in Pb3(C6X6) Extended Solid-State Structures." Journal of Physical Chemistry C 116(15):8370-8378.  doi:10.1021/jp211967u


  • Bylaska EJ, KL Tsemekhman, SB Baden, JH Weare, and H Jonsson. 2011. "Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange." Journal of Computational Chemistry 32(1):54-69. 
  • Atta-Fynn R, EJ Bylaska, GK Schenter, and WA 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(18):4665-4677.  doi:10.1021/jp201043f
  • Campbell CT, AK Datye, GA Henkelman, RF Lobo, WF Schneider, LD Spicer, WT Tysoe, JM Vohs, DR Baer, DW Hoyt, S Thevuthasan, KT Mueller, CM Wang, NM Washton, I Lyubinetsky, RG Teller, A Andersen, N Govind, K Kowalski, BC Kabius, H Wang, AA Campbell, WA Shelton, EJ Bylaska, CHF Peden, Y Wang, DL King, MA Henderson, RJ Rousseau, J Szanyi, Z Dohnalek, D Mei, BC Garrett, D Ray, JH Futrell, J Laskin, DL DuBois, LR Kuprat, and C Plata. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis WorkshopPNNL-20426, Pacific Northwest National Laboratory, Richland, WA. 
  • Govind N, EJ Bylaska, WA De Jong, K Kowalski, TP Straatsma, M Valiev, and HJJ van Dam. 2011. "NWChem." In Encyclopedia of Parallel Computing, ed. D Padua, pp. 1345-1353.  Springer, New York, NY. 
  • van Dam HJJ, WA De Jong, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, and M Valiev. 2011. "NWChem: scalable parallel computational chemistry." Wiley Interdisciplinary Reviews: Computational Molecular Science 1(6):888-894.  doi:10.1002/wcms.62


  • Bogatko SA, EJ Bylaska, and JH 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(5):2189-2200.  doi:10.1021/jp904967n
  • Bylaska EJ, KR Glaesemann, AR Felmy, M Vasiliu, DA Dixon, and PG Tratnyek. 2010. "Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab initio Electronic Structure Theory." Journal of Physical Chemistry A 114(46):12269-12282.  doi:10.1021/jp105726u
  • Bylaska EJ, KA Glass, DJ Baxter, SB Baden, and JH 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(1):, doi:10.1088/1742-6596/180/1/012028
  • Cauet E, SA Bogatko, JH Weare, JL Fulton, GK Schenter, and EJ 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(19):Article 194502.  doi:16248, 16249, 56674
  • De Jong WA, EJ Bylaska, N Govind, CL Janssen, K Kowalski, T Muller, I Nielsen, HJJ van Dam, VV Veryazov, and R Lindh. 2010. "Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry." Physical Chemistry Chemical Physics. PCCP 12(26):6896-6920. 
  • Rustad JR, EJ Bylaska, VE Jackson, and DA Dixon. 2010. "Calculation of boron-isotope fractionation between B(OH)(3)(aq) and B(OH)(4)(-)(aq)." Geochimica et Cosmochimica Acta 74(10):2843-2850.  doi:10.1016/j.gca.2010.02.032
  • Rustad JR, WH Casey, QZ Yin, EJ Bylaska, AR Felmy, SA Bogatko, VE Jackson, and DA Dixon. 2010. "Isotopic Fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with Carbonate Minerals." Geochimica et Cosmochimica Acta 74(22):6301-6323. 
  • Stott AC, JI Brauer, A Garg, SV Pepper, PB Abel, C DellaCorte, RD Noebe, G Glennon, EJ Bylaska, and DA Dixon. 2010. "Bonding and microstructural stability in Ni55Ti45 studied by experimental and theoretical methods." Journal of Physical Chemistry C 114(46):19704-19713. 
  • Valiev M, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ van Dam, D Wang, J Nieplocha, E Apra, TL Windus, and WA De Jong. 2010. "NWChem: a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations." Computer Physics Communications 181(9):1477-1489.  doi:10.1016/j.cpc.2010.04.018


  • Bylaska EJ, M Holst, and JH Weare. 2009. "Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory." Journal of Chemical Theory and Computation 5(4):937-948.  doi:10.1021/ct800350j
  • Nichols PJ, N Govind, EJ Bylaska, and WA De Jong. 2009. "Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem." Journal of Chemical Theory and Computation 5(3):491-499.  doi:10.1021/ct8002892
  • Windus TL, EJ Bylaska, KL Tsemekhman, J Andzelm, and N Govind. 2009. "Computational Nanoscience with NWChem." Journal of Computational and Theoretical Nanoscience 6(6 SP ISS):1297-1304. 


  • Bylaska EJ, M Dupuis, and PG Tratnyek. 2008. "One-Electron-Transfer Reactions of Polychlorinated Ethylenes: Concerted and Stepwise Cleavages." Journal of Physical Chemistry A 112(16):3712-3721. 
  • Nichols P, EJ Bylaska, GK Schenter, and WA De Jong. 2008. "Equatorial and Apical Solvent Shells of the UO22? Ion." Journal of Chemical Physics 128(12):124507.  doi:10.1063/1.2884861
  • Valiev M, EJ Bylaska, M Dupuis, and PG 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(12):2713-2720.  doi:10.1021/jp7104709


  • Du J, LR Corrales, KL Tsemekhman, and EJ 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(1 (SP ISS)):188-194. 
  • Bylaska EJ, M Valiev, JR Rustad, and JH Weare. 2007. "Structure and Dynamics of the Hydration Shells of the Al3+ Ion ." Journal of Chemical Physics 126(10) 
  • Gao F, J Du, EJ Bylaska, M Posselt, and WJ Weber. 2007. "Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide." Applied Physics Letters 90(22):Art. No. 221915.  doi:10.1063/1.2743751
  • Rustad JR, and EJ Bylaska. 2007. "Ab Initio Calculation of Isotopic Fractionation in B(OH)3(aq) and BOH4?(aq)." Journal of the American Chemical Society 129(8):2222-2223.  doi:10.1021/ja0683335


  • Bylaska EJ, KL 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 T124:86-90. 
  • Bylaska EJ. 2006. "Estimating The Thermodynamics And Kinetics Of Chlorinated Hydrocarbon Degradation." Theoretical Chemistry Accounts 116(1-3):281-296.  doi:10.1007/s00214-005-0042-8
  • Bickmore BR, KM Rosso, CJ Tadanier, EJ 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(16):4057-4071.  doi:10.1016/j.gca.2006.06.006
  • Felmy AR, EJ Bylaska, DA Dixon, M Dupuis, JW Halley, R Kawai, KM Rosso, JR Rustad, PE Smith, TP Straatsma, GA Voth, JH Weare, and DA Yuen. 2006. Computational Studies in Molecular Geochemistry and BiogeochemistryPNNL-15462, Pacific Northwest National Laboratory, Richland, WA. 


  • Bylaska EJ, M Dupuis, and PG Tratnyek. 2005. "Ab Initio Electronic Structure Study of One-Electron Reduction Of Polychlorinated Ethylenes ." Journal of Physical Chemistry A 109(26):5905-5916. 
  • Gao F, EJ Bylaska, and WJ Weber. 2005. "Defect Properties in GaN: Ab Initio and Empirical Potential Calculations." Materials Science Forum 475-479(1-5):3087-3090. 
  • Swaddle TW, J Rosenquist, P Yu, EJ Bylaska, BL Phillips, and WH Casey. 2005. "Kinetic Evidence for Five-Coordination in AlOH(aq)2+ Ion." Science 308(5727):1450-1453. 


  • Bylaska EJ, DA Dixon, AR Felmy, E Apra, TL Windus, CG Zhan, and PG 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(27):5883-5893. 
  • Gao F, EJ Bylaska, A El-Azab, and WJ 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, vol. 792, ed. LM Wang, R Fromknecht, LL Snead, DF Downey and H Takahashi, pp. 543-548, Paper No. 6.7.  Materials Research Society, Warrendale, PA. 
  • Gao F, EJ Bylaska, A El-Azab, and WJ Weber. 2004. "Wannier Orbitals and Bonding Properties of Interstitial and Antisite Defects in GaN." Applied Physics Letters 85(23):5565-5567. 
  • Gao F, EJ Bylaska, and WJ Weber. 2004. "Intrinsic Defect Properties in GaN Calculated By Ab Initio and Empirical Potential Methods." Physical Review. B, Condensed Matter and Materials Physics 70(24):245208-1-245208-8.  doi:10.1103/PhysRevB.70.245208
  • Miehr R, PG Tratnyek, J Bandstra, M Scherer, M Alowitz, and EJ Bylaska. 2004. "Diversity of Contaminant Reduction Reactions by Zero-Valent Iron: Role of the Reductate." Environmental Science and Technology 38(1):139-147 . 


  • Valiev M, EJ Bylaska, and JH Weare. 2003. "Calculations of the Electronic Structure of 3d Transition Metal Dimers with Projector Augmented Plane Wave Method." Journal of Chemical Physics 119(12):5955-5964. 
  • Apra E, EJ Bylaska, DJ Dean, A Fortunelli, F Gao, P Krstic, J Wells, and TL Windus. 2003. "NWChem for Materials Science." Computational Materials Science 28(2):209-221. 
  • Park B, EJ Bylaska, and LR Corrales. 2003. "Energy Dependence of Vitreous B2O3 On Boroxol Ring Concentration." Physics and Chemistry of Glasses 44(3):174-177. 
  • Rustad JR, AR Felmy, KM Rosso, and EJ Bylaska. 2003. "Ab initio investigation of the structures of NaOH hydrates and their Na+ and OH- coordination polyhedra." American Mineralogist 88(2-3):436-449. 
  • Rustad JR, AR Felmy, and EJ Bylaska. 2003. "Molecular simulation of the magnetite-water interface." Geochimica et Cosmochimica Acta 67(5):1001-1016. 
  • Windus TL, EJ Bylaska, M Dupuis, S Hirata, LA Pollack, DMA Smith, TP Straatsma, and E Apra. 2003. "NWChem: New Functionality." In 3rd International Conference on Computational Science; Lecture notes in computer science, vol. 2660, ed. Sloot, P., pp. 168-180.  Springer, Berlin, Germany. 


  • Bylaska EJ, DA Dixon, AR Felmy, and PG Tratnyek. 2002. "One-Electron Reduction of Substituted Chlorinated Methanes as Determined from Ab Initio Electronic Structure Theory." Journal of Physical Chemistry A 106(47):11581-11593. 
  • Valiev M, EJ Bylaska, A Gramada, and JH 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.  World Scientific Publishing Company, Inc., Singapore, River Edge, NJ. 
  • Bylaska EJ, M Valiev, R Kawai, and JH Weare. 2002. "Parallel Implementation of the Projector Augmented Plane Wave Method for Charged Systems." Computer Physics Communications 143(1):11-28. 


  • Rosso KM, JR Rustad, and EJ Bylaska. 2001. "The Cs/K Exchange in Muscovite Interlayers: An Ab Initio Treatment." Clays and Clay Minerals 49(6):500-513. 
  • Gao F, EJ Bylaska, WJ Weber, and LR Corrales. 2001. "Ab Initio and Empirical Potential Studies of Defect Properties in 3C-SiC." Physical Review. B, Condensed Matter 64(24):245208, 1-7. 
  • Gao F, EJ Bylaska, WJ Weber, and LR 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(1-4):286-292. 
  • Zachara JM, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, and TW Wietsma. 2001. Annual Report 2000 Environmental Dynamics and SimulationPNNL-13456, Pacific Northwest National Laboratory, Richland, WA. 


  • Bylaska EJ, DA Dixon, and AR 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(3):610-617. 
  • Bylaska EJ, R Kawai, and JH Weare. 2000. "From Small to Large Behavior: The Transition from the Aromatic to the Peierls Regime in Carbon Rings." Journal of Chemical Physics 113(15):6096-6106. 
  • Kendall RA, E Apra, DE Bernholdt, EJ Bylaska, M Dupuis, GI Fann, RJ Harrison, J Ju, JA Nichols, J Nieplocha, TP Straatsma, TL Windus, and AT Wong. 2000. "High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application." Computer Physics Communications 128(1 - 2):260 - 283. 
  • Lubin M, EJ Bylaska, and JH Weare. 2000. "Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters." Chemical Physics Letters 322:447-453. 
  • Zachara JM, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, and TW Wietsma. 2000. Annual Report 1999 Environmental Dynamics & Simulation PNNL-13206, Pacific Northwest National Laboratory, Richland, WA. 

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