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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |