The Ultrafast Quantum Dynamics of Photoexcited Adenine–Thymine Basepair Investigated with a Fragment-based Diabatization and a Linear Vibronic Coupling Model

[Image: see text] In this contribution we present a quantum dynamical study of the photoexcited hydrogen bonded base pair adenine–thymine (AT) in a Watson–Crick arrangement. To that end, we parametrize Linear Vibronic Coupling (LVC) models with Time-Dependent Density Functional Theory (TD-DFT) calcu...

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Detalles Bibliográficos
Autores principales: Jouybari, Martha Yaghoubi, Green, James A., Improta, Roberto, Santoro, Fabrizio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9281421/
https://www.ncbi.nlm.nih.gov/pubmed/34609880
http://dx.doi.org/10.1021/acs.jpca.1c08132

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