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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

Description

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
URI: http://hdl.handle.net/1885/63601
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c4cp01572j

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