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Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA π-stacks
In this work I develop and apply a theoretical method for calculating effective electronic couplings (or transfer integrals) between redox sites involved in hole or electron transfer reactions. The resulting methodology is a refinement and a generalization of a recently developed approach for transf...
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| 1. autor: | |
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| Format: | Artigo |
| Język: | Inglês |
| Wydane: |
American Institute of Physics
2009
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| Hasła przedmiotowe: | |
| Dostęp online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2766402/ https://ncbi.nlm.nih.gov/pubmed/19778106 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3232007 |
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