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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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| Pubblicato in: | J Chem Theory Comput |
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| Autori principali: | , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American
Chemical Society
2020
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8016186/ https://ncbi.nlm.nih.gov/pubmed/33112132 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00782 |
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