Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model

[Image: see text] The rapid growth of time-resolved spectroscopies and the theoretical advances in ab initio molecular dynamics (AIMD) pave the way to look at the real-time molecular motion following the electronic excitation. Here, we exploited the capabilities of AIMD combined with a hybrid implic...

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Detalles Bibliográficos
Autores principales: Raucci, Umberto, Chiariello, Maria Gabriella, Rega, Nadia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8016186/
https://www.ncbi.nlm.nih.gov/pubmed/33112132
http://dx.doi.org/10.1021/acs.jctc.0c00782

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8016186/
https://www.ncbi.nlm.nih.gov/pubmed/33112132
http://dx.doi.org/10.1021/acs.jctc.0c00782

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