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Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways
Ultrafast non-adiabatic dynamics of the small heteroaromatic compound 2-thiopyridone has been studied with surface hopping simulations based on multi-configurational quantum chemistry. Initial excitation of the bright [Formula: see text] state is found to promptly relax to [Formula: see text]) throu...
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| Publicado no: | Struct Dyn |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Crystallographic Association
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7078009/ https://ncbi.nlm.nih.gov/pubmed/32206689 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5143228 |
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