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
064507
(doi: 10.1063/1.2162881)
Redox free energies from vertical energy gaps: Ab initio molecular dynamics implementation
Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Vol 2
(2006)
704
481
(doi: 10.1007/3-540-35284-8_18)
Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction
Theoretical Chemistry Accounts
(2005)
115
113
(doi: 10.1007/s00214-005-0058-0)
Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: Structure, dynamics, and redox properties
Journal of Physical Chemistry B
(2005)
110
3614
(doi: 10.1021/jp054841+)
On the position of the highest occupied molecular orbital in aqueous solutions of simple ions.
Chemphyschem
(2005)
6
1805
(doi: 10.1002/cphc.200500006)
A tribute to Michele Parrinello: From physics via chemistry to biology
Chemphyschem : a European journal of chemical physics and physical chemistry
(2005)
6
1671
(doi: 10.1002/cphc.200500427)
Infrared spectroscopy of N-methylacetamide revisited by ab initio molecular dynamics simulations
Journal of Chemical Theory and Computation
(2005)
1
772
(doi: 10.1021/ct050029z)
Ab initio molecular dynamics simulation of redox reactions in solution
Computer Physics Communications
(2005)
169
256
(doi: 10.1016/j.cpc.2005.03.059)
Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles
Computer Physics Communications
(2005)
169
289
(doi: 10.1016/j.cpc.2005.03.065)
Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.
The Journal of chemical physics
(2005)
122
234505
(doi: 10.1063/1.1938192)
Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexaaquoruthenium(II) in solution.
J Phys Chem B
(2005)
109
12222
(doi: 10.1021/jp0503718)
A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods.
Phys Chem Chem Phys
(2005)
7
1363
(doi: 10.1039/b501603g)
Electrochemistry in a very small cell: A computational approach.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U766
Influence of temperature and DFT models in ab initio MD simulation of liquid water
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U802
Structure and electrostatics of the surfactant-water interface
Progress in Colloid and Polymer Science
(2005)
103
146
(doi: 10.1007/3-798-51084-9_17)
Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective.
The Journal of Physical Chemistry B
(2005)
109
6793
(doi: 10.1021/jp0455879)
Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions
J Chem Phys
(2004)
121
11885
(doi: 10.1063/1.1818676)
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
Journal of Chemical Physics
(2004)
122
14515
(doi: 10.1063/1.1828433)
Hartree-Fock exchange in time dependent density functional theory: Application to charge transfer excitations in solvated molecular systems
Chemical Physics Letters
(2004)
394
141
(doi: 10.1016/j.cplett.2004.06.121)
Liquid Water from First Principles: Investigation of Different Sampling Approaches
The Journal of Physical Chemistry B
(2004)
108
12990
(doi: 10.1021/jp047788i)
