Excited-State Distortions Promote the Photochemical 4&#960;-Electrocyclizations of Fluorobenzenes via Machine Learning Accelerated Photodynamics Simulations.

Li, Jingbai; Lopez, Steven A

Excited-State Distortions Promote the Photochemical 4π-Electrocyclizations of Fluorobenzenes via Machine Learning Accelerated Photodynamics Simulations.

Li, Jingbai; Lopez, Steven A.

Afiliação

Li J; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, 02115, USA.
Lopez SA; Department of Chemistry and Chemical Biology, Northeastern University, Boston, MA, 02115, USA.

Chemistry ; 28(38): e202200651, 2022 Jul 06.

Article em En | MEDLINE | ID: mdl-35474348

Assuntos

Fluorbenzenos; Simulação de Dinâmica Molecular; Aprendizado de Máquina

Palavras-chave

Jahn-Teller distortions; computational chemistry; electrocyclic reactions; machine learning nonadiabatic molecular dynamics; photochemistry

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Fluorbenzenos Tipo de estudo: Prognostic_studies / Qualitative_research Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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