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Computational electrochemistry: prediction of liquid-phase reduction potentials

Marenich, Aleksandr V.; Ho, Junming; Coote, Michelle; Cramer, Christopher J.; Truhlar, Donald G


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...[Show more]

CollectionsANU Research Publications
Date published: 2014
Type: Journal article
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c4cp01572j


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