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Elementary electron transfer reactions: from basic concepts to recent computational advances
Author(s) -
Borrelli Raffaele,
Peluso Andrea
Publication year - 2013
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1147
Subject(s) - electron transfer , ab initio , computer science , elementary reaction , mechanism (biology) , transfer (computing) , electron , statistical physics , computational chemistry , physics , chemistry , atomic physics , classical mechanics , quantum mechanics , kinetics , parallel computing
The basic chemicophysical concepts and the most recent developments in the dynamics of the elementary electron transfer reactions are reviewed, posing particular attention to discrete state approaches, which combine use of a few experimental data with reliable ab initio calculations of the equilibrium nuclear configurations and normal coordinates of vibration of the redox partners. WIREs Comput Mol Sci 2013, 3:542–559. doi: 10.1002/wcms.1147 This article is categorized under: Structure and Mechanism > Molecular Structures