The non-adiabatic nanoreactor: towards the automated discovery of photochemistry

The ab initio nanoreactor has previously been introduced to automate reaction discovery for ground state chemistry. In this work, we present the nonadiabatic nanoreactor, an analogous framework for excited state reaction discovery. We automate the study of nonadiabatic decay mechanisms of molecules...

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Detalles Bibliográficos
Autores principales: Pieri, Elisa, Lahana, Dean, Chang, Alexander M., Aldaz, Cody R., Thompson, Keiran C., Martínez, Todd J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8171323/
https://www.ncbi.nlm.nih.gov/pubmed/34163820
http://dx.doi.org/10.1039/d1sc00775k

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8171323/
https://www.ncbi.nlm.nih.gov/pubmed/34163820
http://dx.doi.org/10.1039/d1sc00775k

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