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Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru2+/Ru3+ redox reaction
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Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics, and redox properties.
The Journal of Physical Chemistry B
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On the position of the highest occupied molecular orbital in aqueous solutions of simple ions
ChemPhysChem
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Editorial: a tribute to Michele Parrinello: from physics via chemistry to biology.
ChemPhysChem
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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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Toward a Monte Carlo program for simulating vapor–liquid phase equilibria from first principles
Computer Physics Communications
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Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes
J Chem Phys
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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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Electrochemistry in a very small cell: A computational approach.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
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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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Structure and electrostatics of the surfactant-water interface
Progress in Colloid and Polymer Science
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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
J Chem Phys
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121
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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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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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Liquid Water from First Principles: Investigation of Different Sampling Approaches
The Journal of Physical Chemistry B
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108
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Ab initio molecular dynamics study of uracil in aqueous solution
Journal of Physical Chemistry B
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108
7458
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