Automatic discovery of photoisomerization mechanisms with nanosecond machine learning photodynamics simulations.

Li, Jingbai; Reiser, Patrick; Boswell, Benjamin R; Eberhard, André; Burns, Noah Z; Friederich, Pascal; Lopez, Steven A.

Afiliação

Li J; Department of Chemistry and Chemical Biology, Northeastern University Boston MA 02115 USA s.lopez@northeastern.edu.
Reiser P; Institute of Nanotechnology, Karlsruhe Institute of Technology Karlsruhe Germany pascal.friederich@kit.edu.
Boswell BR; Department of Chemistry, Stanford University Stanford CA USA nburns@stanford.edu.
Eberhard A; Institute of Theoretical Informatics, Karlsruhe Institute of Technology Karlsruhe Germany.
Burns NZ; Department of Chemistry, Stanford University Stanford CA USA nburns@stanford.edu.
Friederich P; Institute of Nanotechnology, Karlsruhe Institute of Technology Karlsruhe Germany pascal.friederich@kit.edu.
Lopez SA; Institute of Theoretical Informatics, Karlsruhe Institute of Technology Karlsruhe Germany.

Chem Sci ; 12(14): 5302-5314, 2021 Mar 10.

Article em En | MEDLINE | ID: mdl-34163763

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article