Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics

Journal of Electroanalytical Chemistry

Volumn 607, Issue 1-2, 2007, Pages 113-120

  VandeVondele, Joost ^a   Ayala, Regla ^b   Sulpizi, Marialore ^b   Sprik, Michiel ^b  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Density functional theory; Electronic structure; Marcus theory; Molecular dynamics; Redox potentials

Indexed keywords

ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; FREE ENERGY; MOLECULAR DYNAMICS; REDOX REACTIONS; STATISTICAL MECHANICS;

ELECTRONIC STRUCTURE CALCULATION; MARCUS THEORY; REDOX FREE ENERGIES; REDOX POTENTIALS;

DENSITY FUNCTIONAL THEORY;

EID: 34547477726     PISSN: 15726657     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jelechem.2007.01.009     Document Type: Article

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