Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes

[Image: see text] A quantum-classical protocol that incorporates Jahn–Teller vibronic coupling effects and cluster analysis of molecular dynamics simulations is reported, providing a tool for simulations of absorption spectra and ultrafast nonadiabatic dynamics in large molecular photosystems underg...

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Detalles Bibliográficos
Autores principales: Aarabi, Mohammad, Aranda, Daniel, Gholami, Samira, Meena, Santosh Kumar, Lerouge, Frederic, Bretonniere, Yann, Gürol, Ilke, Baldeck, Patrice, Parola, Stephane, Dumoulin, Fabienne, Cerezo, Javier, Garavelli, Marco, Santoro, Fabrizio, Rivalta, Ivan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10500990/
https://www.ncbi.nlm.nih.gov/pubmed/37641958
http://dx.doi.org/10.1021/acs.jctc.3c00446

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