Adsorption of a Sodium Ion on a Smectite Clay from Constrained Ab Initio Molecular Dynamics Simulations
The Journal of Physical Chemistry C
(2008)
112
18832
(doi: 10.1021/jp075946a)
Acidity constants from vertical energy gaps: Density functional theory based molecular dynamics implementation
Physical chemistry chemical physics : PCCP
(2008)
10
5238
(doi: 10.1039/b802376j)
First Principles Study of Alkali−Tyrosine Complexes: Alkali Solvation and Redox Properties
Journal of chemical theory and computation
(2008)
4
1049
(doi: 10.1021/ct8000415)
PHYS 168-Solvation and reactivity of the aqueous hydroxyl radical
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2008)
235
COMP 62-Computation of acidity constants in solution from vertical energy gaps
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2008)
235
A Classical Point Charge Model Study of System Size Dependence of Oxidation and Reorganization Free Energies in Aqueous Solution †
Journal of Physical Chemistry B
(2007)
112
257
(doi: 10.1021/jp0748516)
Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics
Journal of Electroanalytical Chemistry
(2007)
607
113
PHYS 97-Density functional based molecular dynamics simulation of the aqueous hydroxyl and thiyl radical
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
PHYS 99-Water addition along with reduction of aqueous ruthenium complexes by ab initio free energy calculation method for bond breaking/formation coupled to electron transfer
ABSTR PAP AM CHEM S
(2007)
234
PHYS 31-Redox free energies and one-electron energy levels from density functional theory based molecular dynamics
ABSTR PAP AM CHEM S
(2007)
234
Free energy calculation of water addition coupled to reduction of aqueous RuO4-
Journal of Chemical Physics
(2007)
126
204506
(doi: 10.1063/1.2737047)
Electron Transfer Properties from Atomistic Simulations and Density Functional Theory
Chimia
(2007)
61
155
(doi: 10.2533/chimia.2007.155)
Calculation of redox properties: Understanding short- and long-range effects in rubredoxin
The Journal of Physical Chemistry B
(2007)
111
3969
(doi: 10.1021/jp067387y)
Ab initio molecular dynamics study of ascorbic acid in aqueous solution
Molecular Physics
(2007)
105
17
(doi: 10.1080/00268970601126718)
PHYS 593-Diabatic free energy curves from vertical gap energies: An ab initio molecular dynamics approach
ABSTR PAP AM CHEM S
(2006)
232
Ligand Field Effects on the Aqueous Ru(III)/Ru(II) Redox Couple from an All-Atom Density Functional Theory Perspective.
J Chem Theory Comput
(2006)
2
1403
(doi: 10.1021/ct600169e)
Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: a comparative study of the electronic structure of aqueous Mg and Zn dications.
The Journal of Physical Chemistry B
(2006)
110
11444
(doi: 10.1021/jp0609941)
From Solvent Fluctuations to Quantitative Redox Properties of Quinones in Methanol and Acetonitrile
Angew Chem Int Ed Engl
(2006)
45
1936
(doi: 10.1002/anie.200503581)
Tribute to Michael L. Klein: Scientist, teacher, and mentor
The Journal of Physical Chemistry B
(2006)
110
3451
(doi: 10.1021/jp060024d)
Diabatic free energy curves and coordination fluctuations for the aqueous Ag+/Ag2+ redox couple: A biased Born-Oppenheimer molecular dynamics investigation
The Journal of chemical physics
(2006)
124
64507
(doi: 10.1063/1.2162881)
