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Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds

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Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds

Material type
記事
Author
E. Mangaudほか
Publisher
Royal Society of Chemistry (RSC)
Publication date
2015
Material Format
Digital
Journal name
Physical Chemistry Chemical Physics 17 46
Publication Page
p.30889-30903
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Detailed bibliographic record

Summary, etc.：

<p>Dissipative quantum dynamics of CT in mixed-valence compounds is studied using a reaction path model calibrated by cDFT calculations.</p>(Provided ...

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Digital

Material Type
記事
Title
Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds
Author Heading
E. Mangaud
A. de la Lande
C. Meier
M. Desouter-Lecomte
Publication Date
2015
Publication Date (W3CDTF)
2015
Periodical title
Physical Chemistry Chemical Physics
No. or year of volume/issue
17 46
Volume
17
Issue
46
Pages
30889-30903