Electronic structure and solvation of copper and silver ions: A theoretical picture of a model aqueous redox reaction
J Am Chem Soc
(2004)
126
3928
(doi: 10.1021/ja0390754)
Free energy of oxidation of metal aqua ions by an enforced change of coordination
Journal of Physical Chemistry B
(2004)
108
6529
(doi: 10.1021/jp036610d)
Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone-water systems
The Journal of Chemical Physics
(2003)
119
12417
(doi: 10.1063/1.1625633)
Ab initio molecular dynamics computation of the infrared spectrum of aqueous uracil
Journal of Physical Chemistry B
(2003)
107
10344
(doi: 10.1021/jp034788u)
Thermal versus electronic broadening in the density of states of liquid water
Chemical Physics Letters
(2003)
376
68
Molecular dynamics study of electron gas models for liquid water
Molecular Physics
(2003)
101
1183
(doi: 10.1080/0026897031000114792)
Ab initio molecular dynamics study of the hydration of a sodium smectite clay
Journal of Physical Chemistry B
(2003)
107
3251
(doi: 10.1021/jp0262564)
Theoretical p K a estimates for solvated P(OH) 5 from coordination constrained Car–Parrinello molecular dynamics
Physical Chemistry Chemical Physics
(2003)
5
2612
(doi: 10.1039/b301994b)
Electronic control of reactivity using density functional perturbation methods
Chemical Physics Letters
(2002)
365
305
Estimating pKa values for pentaoxyphosphoranes
Journal of the American Chemical Society
(2002)
124
6594
(doi: 10.1021/ja025779m)
Ab initio molecular dynamics for molecules with variable nnumbers of electrons
Physical review letters
(2002)
88
2130021
Molecular dynamics simulation of an aqueous sodium octanoate micelle using polarizable surfactant molecules
Langmuir
(2002)
9
916
(doi: 10.1021/la00028a008)
Calculation of the free energy of electron solvation in liquid ammonia using a path integral quantum Monte Carlo simulation
The Journal of Physical Chemistry
(2002)
92
3625
(doi: 10.1021/j100323a059)
MODELING THE ORIENTATIONAL ORDERING TRANSITION IN SOLID C-60
Journal of Physical Chemistry
(2002)
96
2027
(doi: 10.1021/j100184a004)
Computer simulation of the dynamics of induced polarization fluctuations in water
The Journal of Physical Chemistry
(2002)
95
2283
(doi: 10.1021/j100159a034)
Solvent polarization and hydration of the chlorine anion
Journal of Physical Chemistry
(2002)
94
6483
(doi: 10.1021/j100379a060)
Ionic solvation in nonaqueous solvents: the structure of lithium ion and chloride in methanol, ammonia, and methylamine
Journal of the American Chemical Society
(2002)
109
5900
(doi: 10.1021/ja00254a002)
INTERMOLECULAR MOTION IN SOLID C-70 - A MOLECULAR-DYNAMICS SIMULATION STUDY
The Journal of Physical Chemistry
(2002)
98
9297
(doi: 10.1021/j100088a034)
Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water
The Journal of Physical Chemistry
(2002)
99
5749
(doi: 10.1021/j100016a003)
Calculation of the molar volume of electron solvation in liquid ammonia
The Journal of Physical Chemistry
(2002)
94
431
(doi: 10.1021/j100364a073)
