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Issue 29, 2014
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Computational electrochemistry: prediction of liquid-phase reduction potentials

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This article reviews recent developments and applications in the area of computational electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and other electrochemical reactions and half-reactions in both aqueous and nonaqueous solutions. Topics covered include various computational protocols that combine quantum mechanical electronic structure methods (such as density functional theory) with implicit-solvent models, explicit-solvent protocols that employ Monte Carlo or molecular dynamics simulations (for example, Car–Parrinello molecular dynamics using the grand canonical ensemble formalism), and the Marcus theory of electronic charge transfer. We also review computational approaches based on empirical relationships between molecular and electronic structure and electron transfer reactivity. The scope of the implicit-solvent protocols is emphasized, and the present status of the theory and future directions are outlined.

Graphical abstract: Computational electrochemistry: prediction of liquid-phase reduction potentials

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The article was received on 11 Apr 2014, accepted on 02 Jun 2014 and first published on 24 Jun 2014

Article type: Perspective
DOI: 10.1039/C4CP01572J
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Phys. Chem. Chem. Phys., 2014,16, 15068-15106

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    Computational electrochemistry: prediction of liquid-phase reduction potentials

    A. V. Marenich, J. Ho, M. L. Coote, C. J. Cramer and D. G. Truhlar, Phys. Chem. Chem. Phys., 2014, 16, 15068
    DOI: 10.1039/C4CP01572J

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