Trajectory Surface Hopping for a Polarizable Embedding QM/MM Formulation

[Image: see text] We present the implementation of trajectory surface-hopping nonadiabatic dynamics for a polarizable embedding QM/MM formulation. Time-dependent density functional theory was used at the quantum mechanical level of theory, whereas the molecular mechanics description involved the pol...

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Detalles Bibliográficos
Autores principales: Bondanza, Mattia, Demoulin, Baptiste, Lipparini, Filippo, Barbatti, Mario, Mennucci, Benedetta
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9527758/
https://www.ncbi.nlm.nih.gov/pubmed/36107729
http://dx.doi.org/10.1021/acs.jpca.2c04756

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9527758/
https://www.ncbi.nlm.nih.gov/pubmed/36107729
http://dx.doi.org/10.1021/acs.jpca.2c04756

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