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+)
Editorial: A Tribute to Michele Parrinello: From Physics via Chemistry to Biology
ChemPhysChem
(2005)
6
1671
(doi: 10.1002/cphc.200500427)
On the Position of the Highest Occupied Molecular Orbital in Aqueous Solutions of Simple Ions
ChemPhysChem
(2005)
6
1805
(doi: 10.1002/cphc.200500006)
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)
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)
Ab initio molecular dynamics simulation of redox reactions in solution
Computer Physics Communications
(2005)
169
256
(doi: 10.1016/j.cpc.2005.03.059)
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)
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
Electrochemistry in a very small cell: A computational approach.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2005)
229
U766
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
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.
Journal of Chemical Physics
(2004)
122
014515
(doi: 10.1063/1.1828433)
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)
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)
Ab Initio Molecular Dynamics Study of Uracil in Aqueous Solution
The Journal of Physical Chemistry B
(2004)
108
7458
(doi: 10.1021/jp049940m)
