Ab Initio Simulation of the Ultrafast Circular Dichroism Spectrum of Provitamin D Ring-Opening

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[Image: see text] We present a method to simulate ultrafast pump–probe time-resolved circular dichroism (TRCD) spectra based on time-dependent density functional theory trajectory surface hopping. The method is applied to simulate the TRCD spectrum along the photoinduced ring-opening of provitamin D...

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Detalles Bibliográficos
Autores principales: Tapavicza, Enrico, Reutershan, Trevor, Thompson, Travis
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10240533/
https://www.ncbi.nlm.nih.gov/pubmed/37227143
http://dx.doi.org/10.1021/acs.jpclett.3c00862

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