Ab initio simulation of the ultrafast circular dichroism spectrum of provitamin D ring-opening

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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. Simulations reve...

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Detalles Bibliográficos
Autores principales: Tapavicza, Enrico, Reutershan, Trevor, Thompson, Travis
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Cornell University 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10120749/
https://www.ncbi.nlm.nih.gov/pubmed/37090238

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10120749/
https://www.ncbi.nlm.nih.gov/pubmed/37090238

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