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
Phys Chem Chem Phys
(2008)
10
5238
(doi: 10.1039/b802376j)
First principles study of alkali-tyrosine complexes: Alkali solvation and redox properties
J Chem Theory Comput
(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
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
PHYS 31-Redox free energies and one-electron energy levels from density functional theory based molecular dynamics
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2007)
234
Free energy calculation of water addition coupled to reduction of aqueous RuO4−
The Journal of chemical physics
(2007)
126
204506
(doi: 10.1063/1.2737047)
Electron Transfer Properties from Atomistic Simulations and Density Functional Theory
CHIMIA International Journal for Chemistry
(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
Journal of Chemical Theory and Computation
(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
Angewandte Chemie International Edition
(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 - art. no. 064507
Journal of Chemical Physics
(2006)
124
64507
(doi: 10.1063/1.2162881)
