Articoli con mandati relativi all'accesso pubblico - Eric BylaskaUlteriori informazioni
Non disponibili pubblicamente: 13
Ab initio molecular dynamics of uranium incorporated in goethite (α-FeOOH): Interpretation of X-ray absorption spectroscopy of trace polyvalent metals
S Kerisit, EJ Bylaska, MS Massey, ME McBriarty, ES Ilton
Inorganic chemistry 55 (22), 11736-11746, 2016
Mandati: US Department of Energy
Trace uranium partitioning in a multiphase nano-FeOOH system
ME McBriarty, JA Soltis, S Kerisit, O Qafoku, ME Bowden, EJ Bylaska, ...
Environmental science & technology 51 (9), 4970-4977, 2017
Mandati: US National Science Foundation, US Department of Energy
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 …
JL Fulton, N Govind, T Huthwelker, EJ Bylaska, A Vjunov, S Pin, ...
The Journal of Physical Chemistry B 119 (26), 8380-8388, 2015
Mandati: US Department of Energy
Degradation of chloroform by zerovalent iron: effects of mechanochemical sulfidation and nitridation on the kinetics and mechanism
L Gong, J Chen, Y Hu, K He, EJ Bylaska, PG Tratnyek, F He
Environmental Science & Technology 57 (26), 9811-9821, 2023
Mandati: US Department of Energy, US Department of Defense, National Natural Science …
First principles estimation of geochemically important transition metal oxide properties: Structure and dynamics of the bulk, surface, and mineral/aqueous fluid interface
Y Chen, E Bylaska, J Weare
Molecular Modeling of Geochemical Reactions: An Introduction, 107-149, 2016
Mandati: US Department of Energy
Corresponding orbitals derived from periodic bloch states for electron transfer calculations of transition metal oxides
EJ Bylaska, K Rosso
Journal of Chemical Theory and Computation 14 (8), 4416-4426, 2018
Mandati: US Department of Energy
Advances in scalable computational chemistry: NWChem
TP Straatsma, EJ Bylaska, HJJ van Dam, N Govind, WA de Jong, ...
Annual Reports in Computational Chemistry 7, 151-177, 2011
Mandati: US National Institutes of Health
Time domain simulations of single molecule Raman scattering
E Aprà, A Bhattarai, KT Crampton, EJ Bylaska, N Govind, WP Hess, ...
The Journal of Physical Chemistry A 122 (37), 7437-7442, 2018
Mandati: US Department of Energy
Pentavalent uranium incorporated in the structure of proterozoic hematite
ES Ilton, RN Collins, CL Ciobanu, NJ Cook, M Verdugo-Ihl, AD Slattery, ...
Environmental Science & Technology 56 (16), 11857-11864, 2022
Mandati: US Department of Energy
Using atom dynamics to map the defect structure around an impurity in nano-hematite
ES Ilton, L Kovarik, E Nakouzi, ST Mergelsberg, ME McBriarty, EJ Bylaska
The Journal of Physical Chemistry Letters 11 (24), 10396-10400, 2020
Mandati: US Department of Energy
Computational tools for predictive modeling of properties in complex actinide systems
J Autschbach, N Govind, R Atta‐Fynn, EJ Bylaska, JW Weare, ...
Computational methods in lanthanide and actinide chemistry, 299-342, 2015
Mandati: US Department of Energy
Effect of Temperature on Local Hydration of Zn in Hematite
ST Mergelsberg, SA Saslow, EJ Bylaska, ES Ilton
ACS Earth and Space Chemistry 6 (3), 551-557, 2022
Mandati: US Department of Energy
Role of Dynamic Polarization Interactions in the Electrical Double Layer at Calcite (104) Interfaces with Aqueous Solutions
D Song, EJ Bylaska, KM Rosso, ML Sushko
The Journal of Physical Chemistry C 128 (13), 5686-5696, 2024
Mandati: Helmholtz Association
Disponibili pubblicamente: 38
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
Mandati: US Department of Energy, US Department of Defense
Utilizing high performance computing for chemistry: parallel computational chemistry
WA De Jong, E Bylaska, N Govind, CL Janssen, K Kowalski, T Müller, ...
Physical Chemistry Chemical Physics 12 (26), 6896-6920, 2010
Mandati: Swedish Research Council
Oxidation potentials of phenols and anilines: correlation analysis of electrochemical and theoretical values
AS Pavitt, EJ Bylaska, PG Tratnyek
Environmental Science: Processes & Impacts 19 (3), 339-349, 2017
Mandati: US National Science Foundation, US Department of Energy, US Department of …
Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms
NP Bauman, EJ Bylaska, S Krishnamoorthy, GH Low, N Wiebe, ...
The Journal of chemical physics 151 (1), 2019
Mandati: US Department of Energy
Structure–activity relationships for rates of aromatic amine oxidation by manganese dioxide
AJ Salter-Blanc, EJ Bylaska, MA Lyon, SC Ness, PG Tratnyek
Environmental science & technology 50 (10), 5094-5102, 2016
Mandati: US Department of Energy
Predicting reduction rates of energetic nitroaromatic compounds using calculated one-electron reduction potentials
AJ Salter-Blanc, EJ Bylaska, HJ Johnston, PG Tratnyek
Environmental science & technology 49 (6), 3778-3786, 2015
Mandati: US Department of Energy
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ...
Chemical reviews 121 (8), 4962-4998, 2021
Mandati: US Department of Energy
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