| 1 |
Reaction Energetics and C-13 Fractionation of Alanine Transamination in the Aqueous and Gas Phases
McNeill AS, Dallas BH, Eiler JM, Bylaska EJ, Dixon DA
Journal of Physical Chemistry A, 124(10), 2077, 2020 |
| 2 |
Time Domain Simulations of Single Molecule Raman Scattering
Apra E, Bhattarai A, Crampton KT, Bylaska EJ, Govind N, Hess WP, El-Khoury PZ
Journal of Physical Chemistry A, 122(37), 7437, 2018 |
| 3 |
Theoretical studies of the global minima and polarizabilities of small lithium clusters
Hu HS, Zhao YF, Hammond JR, Bylaska EJ, Apra E, van Dam HJJ, Li J, Govind N, Kowalski K
Chemical Physics Letters, 644, 235, 2016 |
| 4 |
Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (alpha-FeOOH): Interpretation of X-ray Absorption Spectroscopy of Trace Polyvalent Metals
Kerisit S, Bylaska EJ, Massey MS, McBriarty ME, Ilton ES
Inorganic Chemistry, 55(22), 11736, 2016 |
| 5 |
Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions
Atta-Fynn R, Bylaska EJ, de Jong WA
Journal of Physical Chemistry A, 120(51), 10216, 2016 |
| 6 |
Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of alpha-Alumina, Sodium Aluminate, Aqueous Al3+center dot(H2O)(6), and Aqueous Al(OH)(4)(-)
Fulton JL, Govind N, Huthwelker T, Bylaska EJ, Vjunov A, Pin S, Smurthwaite TD
Journal of Physical Chemistry B, 119(26), 8380, 2015 |
| 7 |
Thermodynamics of Tetravalent Thorium and Uranium Complexes from First-Principles Calculations
Johnson DF, Bhaskaran-Nair K, Bylaska EJ, de Jong WA
Journal of Physical Chemistry A, 117(23), 4988, 2013 |
| 8 |
Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car-Parrinello Molecular Dynamics Free Energy Simulations
Odoh SO, Bylaska EJ, de Jong WA
Journal of Physical Chemistry A, 117(47), 12256, 2013 |
| 9 |
Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations
Atta-Fynn R, Johnson DF, Bylaska EJ, Ilton ES, Schenter GK, de Jong WA
Inorganic Chemistry, 51(5), 3016, 2012 |
| 10 |
Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics
Cauet E, Bogatko SA, Bylaska EJ, Weare JH
Inorganic Chemistry, 51(20), 10856, 2012 |
