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Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases

We have recently proposed a protocol for Quantum Dynamics (QD) calculations, which is based on a parameterisation of Linear Vibronic Coupling (LVC) Hamiltonians with Time Dependent (TD) Density Functional Theory (TD-DFT), and exploits the latest developments in multiconfigurational TD-Hartree method...

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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Green, James A., Jouybari, Martha Yaghoubi, Aranda, Daniel, Improta, Roberto, Santoro, Fabrizio
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8003674/
https://ncbi.nlm.nih.gov/pubmed/33804640
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules26061743
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