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First-principles density-functional theory calculations of electron-transfer rates in azurin dimers

✍ Scribed by Migliore, A.; Corni, S.; Di Felice, R.; Molinari, E.


Book ID
121696298
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
688 KB
Volume
124
Category
Article
ISSN
0021-9606

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## Abstract We propose a new approach for analysis of Auger electron spectra (AES) of polymers by density functional theory (DFT) calculations with the Slater's transition‐state concept. Simulated AES and X‐ray photoelectron spectra (XPS) of four polymers [(CH~2~CH~2~)~__n__~ (PE), (CH~2~CH(CH~3~))