Ab Initio Molecular Dynamics Study of Uracil in Aqueous Solution
– Journal of Physical Chemistry B
(2004)
108,
7458
(DOI: 10.1021/jp049940m)
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
– The 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
– Journal of Chemical Physics
(2003)
119,
12417
(DOI: 10.1063/1.1625633)
Ab Initio Molecular Dynamics Computation of the Infrared Spectrum of Aqueous Uracil
– The 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
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)
Molecular dynamics study of electron gas models for liquid water
– Molecular Physics
(2003)
101,
1183
(DOI: 10.1080/0026897031000114792)
Theoretical p<i>K</i><sub>a</sub> estimates for solvated P(OH)<sub>5</sub> 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 p<i>K</i><sub>a</sub> Values for Pentaoxyphosphoranes
– J Am Chem Soc
(2002)
124,
6594
(DOI: 10.1021/ja025779m)
Ab initio molecular dynamics for molecules with variable nnumbers of electrons
– Physical review letters
(2002)
88,
4
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)
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)
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)
Solvent polarization and hydration of the chlorine anion
– The Journal of Physical Chemistry
(2002)
94,
6483
(DOI: 10.1021/j100379a060)
Modeling the orientational ordering transition in solid fullerene (C60)
– Journal of Physical Chemistry
(2002)
96,
2027
(DOI: 10.1021/j100184a004)
Molecular Dynamics Simulation of an Aqueous Sodium Octanoate Micelle Using Polarizable Surfactant Molecules
– Langmuir
(2002)
9,
916
(DOI: 10.1021/la00028a008)
Calculation of the molar volume of electron solvation in liquid ammonia
– Journal of Physical Chemistry
(2002)
94,
431
(DOI: 10.1021/j100364a073)
Intermolecular motion in solid C<inf>70</inf>: A molecular dynamics simulation study
– Journal of Physical Chemistry
(2002)
98,
9297
(DOI: 10.1021/j100088a034)