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Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations

Photochemical reactions are widely used by academic and industrial researchers to construct complex molecular architectures via mechanisms that often require harsh reaction conditions. Photodynamics simulations provide time-resolved snapshots of molecular excited-state structures required to underst...

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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Li, Jingbai, Reiser, Patrick, Boswell, Benjamin R., Eberhard, André, Burns, Noah Z., Friederich, Pascal, Lopez, Steven A.
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society of Chemistry 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC8179587/
https://ncbi.nlm.nih.gov/pubmed/34163763
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc05610c
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