(Q50086825)

24 February 2018

title

Free energy calculation of water addition coupled to reduction of aqueous RuO4-. (English)

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author name string

Yoshitaka Tateyama

1

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Jochen Blumberger

2

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Takahisa Ohno

3

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Michiel Sprik

4

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language of work or name

English

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publication date

1 May 2007

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Journal of Chemical Physics

published in

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volume

126

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issue

20

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page(s)

204506

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On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I

cites work

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On the Theory of Electron‐Transfer Reactions. VI. Unified Treatment for Homogeneous and Electrode Reactions

21 January 2018

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Ab initio molecular dynamics for molecules with variable numbers of electrons.

21 January 2018

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Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.

21 January 2018

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Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.

21 January 2018

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Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation.

21 January 2018

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Density functional theory study of tetrathiafulvalene and thianthrene in acetonitrile: structure, dynamics, and redox properties.

21 January 2018

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From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile.

21 January 2018

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Escaping free-energy minima

21 January 2018

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Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.

21 January 2018

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Proton-coupled electron transfer in a model for tyrosine oxidation in photosystem II.

21 January 2018

1 reference

Proton-coupled electron transfer in soybean lipoxygenase

21 January 2018

1 reference

Unified Approach for Molecular Dynamics and Density-Functional Theory

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

21 January 2018

1 reference

Assessing the Accuracy of Metadynamics†

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2737047

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