| Year |
Citation |
Score |
| 2024 |
Seenthia NI, Bylaska EJ, Pignatello JJ, Tratnyek PG, Beal SA, Xu W. Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4-Dinitroanisole (DNAN). Environmental Science & Technology. PMID 38739946 DOI: 10.1021/acs.est.4c01069 |
0.547 |
|
| 2023 |
Mejia-Rodriguez D, Aprà E, Autschbach J, Bauman NP, Bylaska EJ, Govind N, Hammond JR, Kowalski K, Kunitsa A, Panyala A, Peng B, Rehr JJ, Song H, Tretiak S, Valiev M, et al. NWChem: Recent and Ongoing Developments. Journal of Chemical Theory and Computation. PMID 37458314 DOI: 10.1021/acs.jctc.3c00421 |
0.629 |
|
| 2023 |
Gong L, Chen J, Hu Y, He K, Bylaska EJ, Tratnyek PG, He F. Degradation of Chloroform by Zerovalent Iron: Effects of Mechanochemical Sulfidation and Nitridation on the Kinetics and Mechanism. Environmental Science & Technology. PMID 37339398 DOI: 10.1021/acs.est.3c02039 |
0.494 |
|
| 2022 |
Bylaska EJ, Tratnyek PG, Torralba-Sanchez TL, Edwards KC, Dixon DA, Pignatello JJ, Xu W. Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN). The Journal of Physical Chemistry. A. PMID 36417759 DOI: 10.1021/acs.jpca.2c06014 |
0.633 |
|
| 2021 |
Bylaska EJ, Song D, Bauman NP, Kowalski K, Claudino D, Humble TS. Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations. Frontiers in Chemistry. 9: 603019. PMID 33816434 DOI: 10.3389/fchem.2021.603019 |
0.469 |
|
| 2021 |
Kowalski K, Bair R, Bauman NP, Boschen JS, Bylaska EJ, Daily J, de Jong WA, Dunning T, Govind N, Harrison RJ, Keçeli M, Keipert K, Krishnamoorthy S, Kumar S, Mutlu E, et al. From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical Reviews. PMID 33788546 DOI: 10.1021/acs.chemrev.0c00998 |
0.752 |
|
| 2020 |
Bauman NP, Liu H, Bylaska EJ, Krishnamoorthy S, Low GH, Granade CE, Wiebe N, Baker NA, Peng B, Roetteler M, Troyer M, Kowalski K. Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States. Journal of Chemical Theory and Computation. PMID 33332965 DOI: 10.1021/acs.jctc.0c00909 |
0.439 |
|
| 2020 |
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997 |
0.747 |
|
| 2020 |
McNeill AS, Dallas BH, Eiler JM, Bylaska EJ, Dixon DA. Reaction Energetics and C Fractionation of Alanine Transamination in the Aqueous and Gas Phases. The Journal of Physical Chemistry. A. PMID 31999118 DOI: 10.1021/Acs.Jpca.9B11783 |
0.459 |
|
| 2020 |
Torralba-Sanchez TL, Bylaska EJ, Salter-Blanc AJ, Meisenheimer DE, Lyon MA, Tratnyek PG. Reduction of 1,2,3-trichloropropane (TCP): pathways and mechanisms from computational chemistry calculations. Environmental Science. Processes & Impacts. PMID 31990012 DOI: 10.1039/C9Em00557A |
0.606 |
|
| 2020 |
Bylaska EJ, Waters K, Hermes ED, Zádor J, Rosso KM. A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation Materials Theory. 4. DOI: 10.1186/S41313-020-00019-9 |
0.339 |
|
| 2020 |
Bylaska EJ, Song D, Rosso KM. Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite Geochimica Et Cosmochimica Acta. 291: 79-91. DOI: 10.1016/J.Gca.2020.04.036 |
0.374 |
|
| 2019 |
Bylaska EJ, Catalano JG, Mergelsberg ST, Saslow SA, Qafoku O, Prange MP, Ilton ES. Association of Defects and Zinc in Hematite. Environmental Science & Technology. PMID 31689102 DOI: 10.1021/Acs.Est.9B04323 |
0.308 |
|
| 2019 |
Bauman NP, Bylaska EJ, Krishnamoorthy S, Low GH, Wiebe N, Granade CE, Roetteler M, Troyer M, Kowalski K. Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms. The Journal of Chemical Physics. 151: 014107. PMID 31272173 DOI: 10.1063/1.5094643 |
0.521 |
|
| 2018 |
Warneke J, Konieczka SZ, Hou GL, Aprà E, Kerpen C, Keppner F, Schäfer TC, Deckert M, Yang Z, Bylaska EJ, Johnson GE, Laskin J, Xantheas SS, Wang XB, Finze M. Properties of perhalogenated {closo-B} and {closo-B} multiply charged anions and a critical comparison with {closo-B} in the gas and the condensed phase. Physical Chemistry Chemical Physics : Pccp. PMID 30515490 DOI: 10.1039/C8Cp05313H |
0.344 |
|
| 2018 |
Aprà E, Bhattarai A, Crampton KT, Bylaska EJ, Govind N, Hess WP, El-Khoury PZ. Time Domain Simulations of Single Molecule Raman Scattering. The Journal of Physical Chemistry. A. PMID 30148635 DOI: 10.1021/Acs.Jpca.8B05912 |
0.326 |
|
| 2018 |
Bylaska EJ, Rosso K. Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides. Journal of Chemical Theory and Computation. 14: 4416-4426. PMID 29912558 DOI: 10.1021/Acs.Jctc.7B01180 |
0.378 |
|
| 2018 |
McBriarty ME, Kerisit S, Bylaska EJ, Shaw S, Morris K, Ilton ES. Iron Vacancies Accommodate Uranyl Incorporation into Hematite. Environmental Science & Technology. PMID 29757622 DOI: 10.1021/Acs.Est.8B00297 |
0.366 |
|
| 2018 |
Harmon KJ, Chen Y, Bylaska EJ, Catalano JG, Bedzyk MJ, Weare JH, Fenter P. Insights on the Alumina–Water Interface Structure by Direct Comparison of Density Functional Simulations with X-ray Reflectivity The Journal of Physical Chemistry C. 122: 26934-26944. DOI: 10.1021/Acs.Jpcc.8B08522 |
0.637 |
|
| 2017 |
Chen Y, Bylaska EJ, Weare JH. Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations. Geochemical Transactions. 18: 3. PMID 29086806 DOI: 10.1186/S12932-017-0040-5 |
0.628 |
|
| 2017 |
Salter-Blanc AJ, Bylaska EJ, Lyon MA, Ness SC, Tratnyek PG. Correction to Structure-activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide. Environmental Science & Technology. PMID 29064232 DOI: 10.1021/Acs.Est.7B05101 |
0.541 |
|
| 2017 |
McBriarty ME, Soltis JA, Kerisit SN, Qafoku O, Bowden ME, Bylaska EJ, De Yoreo JJ, Ilton ES. Trace Uranium Partitioning in a Multi-Phase Nano-FeOOH System. Environmental Science & Technology. PMID 28407467 DOI: 10.1021/Acs.Est.7B00432 |
0.344 |
|
| 2017 |
Tratnyek PG, Bylaska EJ, Weber EJ. In silico environmental chemical science: properties and processes from statistical and computational modelling. Environmental Science. Processes & Impacts. PMID 28262894 DOI: 10.1039/C7Em00053G |
0.587 |
|
| 2017 |
Pavitt AS, Bylaska EJ, Tratnyek PG. Oxidation potentials of phenols and anilines: correlation analysis of electrochemical and theoretical values. Environmental Science. Processes & Impacts. PMID 28229145 DOI: 10.1039/C6Em00694A |
0.564 |
|
| 2017 |
Bylaska EJ. Plane-Wave DFT Methods for Chemistry Annual Reports in Computational Chemistry. 13: 185-228. DOI: 10.1016/Bs.Arcc.2017.06.006 |
0.388 |
|
| 2016 |
Atta-Fynn R, Bylaska EJ, de Jong WA. Strengthening of the Coordination Shell by Counter Ions in Aqueous Th(4+) Solutions. The Journal of Physical Chemistry. A. PMID 27977185 DOI: 10.1021/Acs.Jpca.6B09878 |
0.342 |
|
| 2016 |
Kerisit S, Bylaska EJ, Massey MS, McBriarty ME, Ilton ES. Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (α-FeOOH): Interpretation of X-ray Absorption Spectroscopy of Trace Polyvalent Metals. Inorganic Chemistry. PMID 27809496 DOI: 10.1021/Acs.Inorgchem.6B01773 |
0.386 |
|
| 2016 |
Salter-Blanc AJ, Bylaska EJ, Lyon MA, Ness SC, Tratnyek PG. Structure-Activity Relationships for Rates of Aromatic Amine Oxidation by Manganese Dioxide. Environmental Science & Technology. 50: 5094-102. PMID 27074054 DOI: 10.1021/Acs.Est.6B00924 |
0.577 |
|
| 2016 |
Hu HS, Zhao YF, Hammond JR, Bylaska EJ, Aprà E, Van Dam HJJ, Li J, Govind N, Kowalski K. 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 |
0.67 |
|
| 2015 |
Fulton JL, Govind N, Huthwelker T, Bylaska EJ, Vjunov A, Pin S, Smurthwaite TD. 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(-). The Journal of Physical Chemistry. B. 119: 8380-8. PMID 26036606 DOI: 10.1021/Jp511602N |
0.31 |
|
| 2015 |
Salter-Blanc AJ, Bylaska EJ, Johnston HJ, Tratnyek PG. Predicting reduction rates of energetic nitroaromatic compounds using calculated one-electron reduction potentials. Environmental Science & Technology. 49: 3778-86. PMID 25671710 DOI: 10.1021/Es505092S |
0.609 |
|
| 2013 |
El-Khoury PZ, Bylaska EJ, Hess WP. Time domain simulations of chemical bonding effects in surface-enhanced spectroscopy. The Journal of Chemical Physics. 139: 174303. PMID 24206294 DOI: 10.1063/1.4827455 |
0.375 |
|
| 2013 |
Odoh SO, Bylaska EJ, de Jong WA. Coordination and hydrolysis of plutonium ions in aqueous solution using Car-Parrinello molecular dynamics free energy simulations. The Journal of Physical Chemistry. A. 117: 12256-67. PMID 24168210 DOI: 10.1021/Jp4096248 |
0.399 |
|
| 2013 |
Bylaska EJ, Weare JQ, Weare JH. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations. The Journal of Chemical Physics. 139: 074114. PMID 23968079 DOI: 10.1063/1.4818328 |
0.594 |
|
| 2013 |
Johnson DF, Bhaskaran-Nair K, Bylaska EJ, de Jong WA. Thermodynamics of tetravalent thorium and uranium complexes from first-principles calculations. The Journal of Physical Chemistry. A. 117: 4988-95. PMID 23675905 DOI: 10.1021/Jp404656Y |
0.365 |
|
| 2013 |
Salter-Blanc AJ, Bylaska EJ, Ritchie JJ, Tratnyek PG. 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: 6790-8. PMID 23373810 DOI: 10.1021/Es304461T |
0.595 |
|
| 2013 |
Bogatko S, Cauët E, Bylaska E, Schenter G, Fulton J, Weare J. The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 3047-60. PMID 23315704 DOI: 10.1002/chem.201202821 |
0.792 |
|
| 2013 |
Atta-Fynn R, Bylaska EJ, De Jong WA. Importance of counteranions on the hydration structure of the curium ion Journal of Physical Chemistry Letters. 4: 2166-2170. DOI: 10.1021/Jz400887A |
0.406 |
|
| 2013 |
Kerisit S, Bylaska EJ, Felmy AR. Water and carbon dioxide adsorption at olivine surfaces Chemical Geology. 359: 81-89. DOI: 10.1016/J.Chemgeo.2013.10.004 |
0.691 |
|
| 2013 |
Bogatko S, Cauët E, Bylaska E, Schenter G, Fulton J, Weare J. The aqueous Ca2+ system, in comparison with Zn2+, Fe3 +, and Al3 +: An ab initio molecular dynamics study Chemistry - a European Journal. 19: 3047-3060. DOI: 10.1002/Chem.201202821 |
0.786 |
|
| 2012 |
Fulton JL, Bylaska EJ, Bogatko S, Balasubramanian M, Cauët E, Schenter GK, Weare JH. 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: 2588-93. PMID 26295879 DOI: 10.1021/Jz3008497 |
0.788 |
|
| 2012 |
Cauët E, Bogatko SA, Bylaska EJ, Weare JH. Ion association in AlCl3 aqueous solutions from constrained first-principles molecular dynamics. Inorganic Chemistry. 51: 10856-69. PMID 23035987 DOI: 10.1021/Ic301346K |
0.772 |
|
| 2012 |
Atta-Fynn R, Johnson DF, Bylaska EJ, Ilton ES, Schenter GK, de Jong WA. Structure and hydrolysis of the U(IV), U(V), and U(VI) aqua ions from ab initio molecular simulations. Inorganic Chemistry. 51: 3016-24. PMID 22339109 DOI: 10.1021/Ic202338Z |
0.397 |
|
| 2012 |
Atta-Fynn R, Bylaska EJ, De Jong WA. Free energies and mechanisms of water exchange around Uranyl from first principles molecular dynamics Materials Research Society Symposium Proceedings. 1383: 113-118. DOI: 10.1557/Opl.2012.181 |
0.371 |
|
| 2012 |
Fulton JL, Bylaska EJ, Bogatko S, Balasubramanian M, Cauët E, Schenter GK, Weare JH. Near-quantitative agreement of model-free DFT-MD predictions with XAFS observations of the hydration structure of highly charged transition-metal ions Journal of Physical Chemistry Letters. 3: 2588-2593. DOI: 10.1021/jz3008497 |
0.767 |
|
| 2012 |
Stott AC, Vaid TP, Bylaska EJ, Dixon DA. Tuning band gap energies in Pb 3(C 6X 6) extended solid-state structures Journal of Physical Chemistry C. 116: 8370-8378. DOI: 10.1021/Jp211967U |
0.425 |
|
| 2011 |
Atta-Fynn R, Bylaska EJ, Schenter GK, de Jong WA. Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies. The Journal of Physical Chemistry. A. 115: 4665-77. PMID 21500828 DOI: 10.1021/Jp201043F |
0.412 |
|
| 2011 |
Bylaska EJ, Tsemekhman K, Baden SB, Weare JH, Jonsson H. Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchange. Journal of Computational Chemistry. 32: 54-69. PMID 20607748 DOI: 10.1002/Jcc.21598 |
0.74 |
|
| 2011 |
Bylaska EJ, Salter-Blanc AJ, Tratnyek PG. One-electron reduction potentials from chemical structure theory calculations Acs Symposium Series. 1071: 37-64. DOI: 10.1021/bk-2011-1071.ch003 |
0.572 |
|
| 2011 |
Straatsma TP, Bylaska EJ, van Dam HJJ, Govind N, de Jong WA, Kowalski K, Valiev M. Advances in Scalable Computational Chemistry. NWChem Annual Reports in Computational Chemistry. 7: 151-177. DOI: 10.1016/B978-0-444-53835-2.00007-9 |
0.522 |
|
| 2011 |
Van Dam HJJ, De Jong WA, Bylaska E, Govind N, Kowalski K, Straatsma TP, Valiev M. NWChem: Scalable parallel computational chemistry Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 888-894. DOI: 10.1002/Wcms.62 |
0.536 |
|
| 2010 |
Bylaska EJ, Glaesemann KR, Felmy AR, Vasiliu M, Dixon DA, Tratnyek PG. Free energies for degradation reactions of 1,2,3-trichloropropane from ab initio electronic structure theory. The Journal of Physical Chemistry. A. 114: 12269-82. PMID 21038905 DOI: 10.1021/Jp105726U |
0.759 |
|
| 2010 |
de Jong WA, Bylaska E, Govind N, Janssen CL, Kowalski K, Müller T, Nielsen IM, van Dam HJ, Veryazov V, Lindh R. Utilizing high performance computing for chemistry: parallel computational chemistry. Physical Chemistry Chemical Physics : Pccp. 12: 6896-920. PMID 20532308 DOI: 10.1039/C002859B |
0.509 |
|
| 2010 |
Cauët E, Bogatko S, Weare JH, Fulton JL, Schenter GK, Bylaska EJ. 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. The Journal of Chemical Physics. 132: 194502. PMID 20499974 DOI: 10.1063/1.3421542 |
0.79 |
|
| 2010 |
Bogatko SA, Bylaska EJ, Weare JH. First principles simulation of the bonding, vibrational, and electronic properties of the hydration shells of the high-spin Fe(3+) ion in aqueous solutions. The Journal of Physical Chemistry. A. 114: 2189-200. PMID 20078102 DOI: 10.1021/Jp904967N |
0.78 |
|
| 2010 |
Stott AC, Brauer JI, Garg A, Pepper SV, Abel PB, Dellacorte C, Noebe RD, Glennon G, Bylaska E, Dixon DA. Bonding and microstructural stability in Ni55Ti45 studied by experimental and theoretical methods Journal of Physical Chemistry C. 114: 19704-19713. DOI: 10.1021/Jp103552S |
0.476 |
|
| 2010 |
Rustad JR, Casey WH, Yin QZ, Bylaska EJ, Felmy AR, Bogatko SA, Jackson VE, Dixon DA. Isotopic fractionation of Mg2+(aq), Ca2+(aq), and Fe2+(aq) with carbonate minerals Geochimica Et Cosmochimica Acta. 74: 6301-6323. DOI: 10.1016/J.Gca.2010.08.018 |
0.76 |
|
| 2010 |
Rustad JR, Bylaska EJ, Jackson VE, Dixon DA. Calculation of boron-isotope fractionation between B(OH)3(aq) and Geochimica Et Cosmochimica Acta. 74: 2843-2850. DOI: 10.1016/J.Gca.2010.02.032 |
0.464 |
|
| 2010 |
Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, Van Dam HJJ, Wang D, Nieplocha J, Apra E, Windus TL, De Jong WA. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Computer Physics Communications. 181: 1477-1489. DOI: 10.1016/J.Cpc.2010.04.018 |
0.679 |
|
| 2010 |
BYLASKA EJ, TAYLOR PR, KAWAI R, WEARE JH. ChemInform Abstract: LDA Predictions of C20 Isomerizations: Neutral and Charged Species Cheminform. 27: no-no. DOI: 10.1002/chin.199633027 |
0.514 |
|
| 2009 |
Nichols P, Govind N, Bylaska EJ, de Jong WA. Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem. Journal of Chemical Theory and Computation. 5: 491-9. PMID 26610216 DOI: 10.1021/Ct8002892 |
0.324 |
|
| 2009 |
Bylaska EJ, Holst M, Weare JH. Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory. Journal of Chemical Theory and Computation. 5: 937-48. PMID 26609603 DOI: 10.1021/Ct800350J |
0.602 |
|
| 2009 |
Windus TL, Bylaska EJ, Tsemekhman K, Andzelm J, Govind N. Computational nanoscience with NWChem Journal of Computational and Theoretical Nanoscience. 6: 1297-1304. DOI: 10.1166/Jctn.2009.1178 |
0.587 |
|
| 2009 |
Bylaska EJ, Glass K, Baxter D, Baden SB, Weare JH. Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second Journal of Physics: Conference Series. 180. DOI: 10.1088/1742-6596/180/1/012028 |
0.539 |
|
| 2009 |
Bylaska EJ, Holst M, Weare JH. Adaptive finite element method for solving the exact kohn-sham equation of density functional theory Journal of Chemical Theory and Computation. 5: 937-948. DOI: 10.1021/ct800350j |
0.498 |
|
| 2008 |
Nichols P, Bylaska EJ, Schenter GK, de Jong W. Equatorial and apical solvent shells of the UO2 2+ ion. The Journal of Chemical Physics. 128: 124507. PMID 18376943 DOI: 10.1063/1.2884861 |
0.385 |
|
| 2008 |
Bylaska EJ, Dupuis M, Tratnyek PG. One-electron-transfer reactions of polychlorinated ethylenes: concerted and stepwise cleavages. The Journal of Physical Chemistry. A. 112: 3712-21. PMID 18366197 DOI: 10.1021/Jp711021D |
0.598 |
|
| 2008 |
Valiev M, Bylaska EJ, Dupuis M, Tratnyek PG. Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution. The Journal of Physical Chemistry. A. 112: 2713-20. PMID 18298106 DOI: 10.1021/Jp7104709 |
0.612 |
|
| 2007 |
Bylaska EJ, Valiev M, Rustad JR, Weare JH. Structure and dynamics of the hydration shells of the Al3+ ion. The Journal of Chemical Physics. 126: 104505. PMID 17362073 DOI: 10.1063/1.2566868 |
0.642 |
|
| 2007 |
Rustad JR, Bylaska EJ. Ab initio calculation of isotopic fractionation in B(OH)3(aq) and BOH4-(aq). Journal of the American Chemical Society. 129: 2222-3. PMID 17266314 DOI: 10.1021/Ja0683335 |
0.308 |
|
| 2007 |
Gao F, Du J, Bylaska EJ, Posselt M, Weber WJ. Ab Initio atomic simulations of antisite pair recovery in cubic silicon carbide Applied Physics Letters. 90: 221915. DOI: 10.1063/1.2743751 |
0.354 |
|
| 2007 |
Du J, Corrales LR, Tsemekhman K, Bylaska EJ. Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interaction correction Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions With Materials and Atoms. 255: 188-194. DOI: 10.1016/J.Nimb.2006.11.066 |
0.357 |
|
| 2006 |
Bylaska EJ, Tsemekhman KL, Gao F. New development of self-interaction corrected DFT for extended systems applied to the calculation of native defects in 3C SiC Physica Scripta. 2006: 86-90. DOI: 10.1088/0031-8949/2006/T124/017 |
0.324 |
|
| 2006 |
Bickmore BR, Rosso KM, Tadanier CJ, Bylaska EJ, Doud D. Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects Geochimica Et Cosmochimica Acta. 70: 4057-4071. DOI: 10.1016/J.Gca.2006.06.006 |
0.37 |
|
| 2005 |
Bylaska EJ, Dupuis M, Tratnyek PG. Ab initio electronic structure study of one-electron reduction of polychlorinated ethylenes. The Journal of Physical Chemistry. A. 109: 5905-16. PMID 16833925 DOI: 10.1021/Jp0407526 |
0.593 |
|
| 2005 |
Swaddle TW, Rosenqvist J, Yu P, Bylaska E, Phillips BL, Casey WH. Kinetic evidence for five-coordination in AlOH(aq)2+ ion. Science (New York, N.Y.). 308: 1450-3. PMID 15860592 DOI: 10.1126/Science.1110231 |
0.563 |
|
| 2005 |
Gao F, Bylaska EJ, Weber WJ. Defect Properties in GaN: Ab Initio and Empirical Potential Calculations Materials Science Forum. 3087-3090. DOI: 10.4028/Www.Scientific.Net/Msf.475-479.3087 |
0.309 |
|
| 2005 |
Bylaska EJ. Estimating the thermodynamics and kinetics of chlorinated hydrocarbon degradation Theoretical Chemistry Accounts. 116: 281-296. DOI: 10.1007/S00214-005-0042-8 |
0.338 |
|
| 2004 |
Miehr R, Tratnyek PG, Bandstra JZ, Scherer MM, Alowitz MJ, Bylaska EJ. Diversity of contaminant reduction reactions by zerovalent iron: role of the reductate. Environmental Science & Technology. 38: 139-47. PMID 14740729 DOI: 10.1021/Es034237H |
0.586 |
|
| 2004 |
Bylaska EJ, Dixon DA, Felmy AR, Aprà E, Windus TL, Zhan CG, Tratnyek PG. 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: 5883-5893. DOI: 10.1021/Jp0312316 |
0.776 |
|
| 2004 |
Tratnyek PG, Amonette JE, Bylaska EJ. Overcoming barriers to the remediation of carbon tetrachloride through manipulation of competing reaction mechanisms Acs National Meeting Book of Abstracts. 227. |
0.516 |
|
| 2003 |
Rustad JR, Felmy AR, Rosso KM, Bylaska EJ. Ab initio investigation of the structures of NaOH hydrates and their Na+and OH−coordination polyhedra American Mineralogist. 88: 436-449. DOI: 10.2138/Am-2003-2-320 |
0.724 |
|
| 2003 |
Gao F, Bylaska EJ, El-Azab A, Weber WJ. Comparative Study of Defect Properties in GaN: Ab Initio and Empirical Potential Calculations Mrs Proceedings. 792. DOI: 10.1557/Proc-792-R6.7 |
0.308 |
|
| 2003 |
Valiev M, Bylaska EJ, Weare JH. Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method Journal of Chemical Physics. 119: 5955-5964. DOI: 10.1063/1.1602694 |
0.615 |
|
| 2003 |
Aprà E, Bylaska EJ, Dean DJ, Fortunelli A, Gao F, Krstić PS, Wells JC, Windus TL. NWChem for materials science Computational Materials Science. 28: 209-221. DOI: 10.1016/S0927-0256(03)00108-3 |
0.556 |
|
| 2003 |
Rustad JR, Felmy AR, Bylaska EJ. Molecular simulation of the magnetite-water interface Geochimica Et Cosmochimica Acta. 67: 1001-1016. DOI: 10.1016/S0016-7037(02)00900-6 |
0.702 |
|
| 2003 |
Windus TL, Bylaska EJ, Dupuis M, Hirata S, Pollack L, Smith DM, Straatsma TP, Aprà E. NWChem: New functionality Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2660: 168-177. |
0.539 |
|
| 2002 |
Bylaska EJ, Dixon DA, Felmy AR, Tratnyek PG. One-electron reduction of substituted chlorinated methanes as determined from ab initio electronic structure theory Journal of Physical Chemistry A. 106: 11581-11593. DOI: 10.1021/Jp021327K |
0.783 |
|
| 2002 |
Bylaska EJ, Valiev M, Kawai R, Weare JH. Parallel implementation of the projector augmented plane wave method for charged systems Computer Physics Communications. 143: 11-28. DOI: 10.1016/S0010-4655(01)00413-1 |
0.588 |
|
| 2001 |
Gao F, Bylaska EJ, Weber WJ, Corrales LR. Ab initioand empirical-potential studies of defect properties in3C−SiC Physical Review B. 64. DOI: 10.1103/Physrevb.64.245208 |
0.346 |
|
| 2001 |
Gao F, Bylaska EJ, Weber WJ, Corrales L. Native defect properties in β-SiC: Ab initio and empirical potential calculations Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions With Materials and Atoms. 180: 286-292. DOI: 10.1016/S0168-583X(01)00430-X |
0.336 |
|
| 2000 |
Bylaska EJ, Kawai R, Weare JH. From small to large behavior: the transition from the aromatic to the Peierls regime in carbon rings Journal of Chemical Physics. 113: 6096-6106. DOI: 10.1063/1.1308556 |
0.564 |
|
| 2000 |
Bylaska EJ, Dixon DA, Felmy AR. The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions: Application of Ab Initio Electronic Structure Theory The Journal of Physical Chemistry A. 104: 610-617. DOI: 10.1021/Jp9923163 |
0.691 |
|
| 2000 |
Kendall RA, Aprà E, Bernholdt DE, Bylaska EJ, Dupuis M, Fann GI, Harrison RJ, Ju J, Nichols JA, Nieplocha J, Straatsma TP, Windus TL, Wong AT. High performance computational chemistry: an overview of NWChem a distributed parallel application Computer Physics Communications. 128: 260-283. DOI: 10.1016/S0010-4655(00)00065-5 |
0.679 |
|
| 2000 |
Lubin MI, Bylaska EJ, Weare JH. Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters 2000 International Conference On Modeling and Simulation of Microsystems - Msm 2000. 91-94. DOI: 10.1016/S0009-2614(00)00434-6 |
0.623 |
|
| 1998 |
Bylaska EJ, Weare JH, Kawai R. Development of bond-length alternation in very large carbon rings: LDA pseudopotential results Physical Review B - Condensed Matter and Materials Physics. 58: R7488-R7491. DOI: 10.1103/Physrevb.58.R7488 |
0.552 |
|
| 1998 |
Bylaska EJ, Weare JH, Kawai R. Development of bond-length alternation in very large carbon rings: LDA pseudopotential results Physical Review B. 58: R7488-R7491. DOI: 10.1103/PhysRevB.58.R7488 |
0.506 |
|
| 1996 |
Bylaska EJ, Taylor PR, Kawai R, Weare JH. LDA predictions of C20 isomerizations: Neutral and charged species Journal of Physical Chemistry. 100: 6966-6972. DOI: 10.1021/Jp9528323 |
0.619 |
|
| 1996 |
Bylaska EJ, Taylor PR, Kawai R, Weare JH. LDA Predictions of C20Isomerizations: Neutral and Charged Species The Journal of Physical Chemistry. 100: 6966-6972. DOI: 10.1021/jp9528323 |
0.506 |
|
| 1995 |
Taylor PR, Bylaska E, Weare JH, Kawai R. C20: fullerene, bowl or ring? New results from coupled-cluster calculations Chemical Physics Letters. 235: 558-563. DOI: 10.1016/0009-2614(95)00161-V |
0.591 |
|
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