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
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Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction
Theoretical Chemistry Accounts
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115
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Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: Structure, dynamics, and redox properties
J Phys Chem B
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A tribute to Michele!Parrinello: From physics via chemistry to biology
ChemPhysChem
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On the position of the highest occupied molecular orbital in aqueous solutions of simple ions
ChemPhysChem
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6
1805
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Infrared spectroscopy of N-methylacetamide revisited by ab initio molecular dynamics simulations
J Chem Theory Comput
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Ab initio molecular dynamics simulation of redox reactions in solution
Computer Physics Communications
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169
256
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Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles
Computer Physics Communications
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169
289
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Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes
The Journal of Chemical Physics
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122
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Time-Dependent Density Functional Theory Description of On-Site Electron Repulsion and Ligand Field Effects in the Optical Spectrum of Hexaaquoruthenium(II) in Solution
The Journal of Physical Chemistry B
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A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods.
Phys Chem Chem Phys
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7
1363
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Influence of temperature and DFT models in ab initio MD simulation of liquid water
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
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229
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Electrochemistry in a very small cell: A computational approach.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
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229
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Structure and electrostatics of the surfactant-water interface
Progress in Colloid and Polymer Science
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103
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Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective.
The Journal of Physical Chemistry B
(2005)
109
6793
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Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions
The Journal of Chemical Physics
(2004)
121
11885
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The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water.
The Journal of chemical physics
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122
14515
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Hartree-Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
Chemical Physics Letters
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394
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Liquid water from first principles: Investigation of different sampling approaches
Journal of Physical Chemistry B
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108
12990
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Ab Initio Molecular Dynamics Study of Uracil in Aqueous Solution
The Journal of Physical Chemistry B
(2004)
108
7458
(doi: 10.1021/jp049940m)
