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• W2004173323 startingPage "064501" @default.
• W2004173323 abstract "We have conceived and implemented a new method to calculate transfer integrals between molecular sites, which exploits few quantities derived from density-functional theory electronic structure computations and does not require the knowledge of the exact transition state coordinate. The method uses a complete multielectron scheme, thus including electronic relaxation effects. Moreover, it makes no use of empirical parameters. The computed electronic couplings can then be combined with estimates of the reorganization energy to evaluate electron-transfer rates that are measured in kinetic experiments: the latter are the basis to interpret electron-transfer mechanisms. We have applied our approach to the study of the electron self-exchange reaction of azurin, an electron-transfer protein belonging to the family of cupredoxins. The transfer integral estimates provided by the proposed method have been compared with those resulting from other computational techniques, from empirical models, and with available experimental data." @default.
• W2004173323 created "2016-06-24" @default.
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• W2004173323 creator A5056230314 @default.
• W2004173323 creator A5078141074 @default.
• W2004173323 creator A5079805988 @default.
• W2004173323 date "2006-02-14" @default.
• W2004173323 modified "2023-10-18" @default.
• W2004173323 title "First-principles density-functional theory calculations of electron-transfer rates in azurin dimers" @default.
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• W2004173323 doi "https://doi.org/10.1063/1.2166233" @default.
• W2004173323 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16483214" @default.
• W2004173323 hasPublicationYear "2006" @default.
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