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)
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 †
The 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 : a European journal of chemical physics and physical chemistry
(2005)
6
1805
(doi: 10.1002/cphc.200500006)
Editorial: a tribute to Michele Parrinello: from physics via chemistry to biology.
ChemPhysChem
(2005)
6
1671
(doi: 10.1002/cphc.200500427)
Infrared Spectroscopy of N-Methylacetamide Revisited by ab Initio Molecular Dynamics Simulations
J Chem Theory Comput
(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.
J Chem Phys
(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
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(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)
Influence of temperature and DFT models in ab initio MD simulation of liquid water
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
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Electrochemistry in a very small cell: A computational approach.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
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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 Ru 2+/Ru3+ redox reaction: The marcus perspective
Journal of Physical Chemistry B
(2005)
109
6793
(doi: 10.1021/jp0455879)
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
The Journal of Chemical Physics
(2004)
122
14515
(doi: 10.1063/1.1828433)
Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.
Journal of Chemical Physics
(2004)
121
11885
(doi: 10.1063/1.1818676)
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
Journal of Physical Chemistry B
(2004)
108
12990
(doi: 10.1021/jp047788i)
