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- W1964640306 endingPage "11160" @default.
- W1964640306 startingPage "11151" @default.
- W1964640306 abstract "A detailed investigation of the excited states accessed by UV absorption in alternating DNA duplexes was performed by means of an extensive sampling of intra- and intermolecular degrees of freedom. The excited states were computed using the algebraic diagrammatic construction method to second-order (ADC(2)). A realistic DNA environment was included through an electrostatic embedding QM/MM coupling scheme. The results indicate that (i) most excited states are delocalized over at most two bases, (ii) charge transfer states are located at higher energies than the bright states in the Franck–Condon region, but (iii) coupling between locally excited and charge transfer states may provide a route to dynamical charge separation, and (iv) spectral broadening is mainly caused by intramolecular vibrations." @default.
- W1964640306 created "2016-06-24" @default.
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- W1964640306 creator A5069124714 @default.
- W1964640306 creator A5074627635 @default.
- W1964640306 date "2012-07-24" @default.
- W1964640306 modified "2023-09-30" @default.
- W1964640306 title "UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions" @default.
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- W1964640306 doi "https://doi.org/10.1021/jp304725r" @default.
- W1964640306 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22784334" @default.
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