Computational electrochemistry: Prediction of liquid-phase reduction potentials

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

Research output: Contribution to journalArticlepeer-review

389 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)15068-15106
Number of pages39
JournalPhysical Chemistry Chemical Physics
Issue number29
Publication statusPublished - 2014
Externally publishedYes


Dive into the research topics of 'Computational electrochemistry: Prediction of liquid-phase reduction potentials'. Together they form a unique fingerprint.

Cite this