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Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations |
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| Authors: | Marianne Rooman René Wintjens |
| Affiliation: | 1. BioModeling, BioInformatics and BioProcesses Department, CP 165/61 Université Libre de Bruxelles, 50 Roosevelt ave, 1050 Brussels, Belgium.mrooman@ulb.ac.be;3. Laboratory of Biopolymers and Supramolecular Nanomaterials/Structural Biology Unit, CP 206/04, Université Libre de Bruxelles, 50 Roosevelt ave, 1050 Brussels, Belgium. |
| Abstract: | |
| Keywords: | quantum chemistry calculations hybrid density functional theory DNA stacks homo-nucleobase stacks radical cations electron holes charge distribution spin density distribution vertical ionization potential oxidative damage charge transfer |