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First Principles Prediction of Wavelength-Dependent Product Quantum Yields

We present a method to predict wavelength-dependent product quantum yields (PQYs) for photochemical reactions and applied it to Z/E-isomerization and several ring-closing reactions of Z-2,5-dimethyl-1,3,5-hexatriene and truncated previtamin D. Using branching ratios from surface hopping molecular dy...

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Detalhes bibliográficos
Publicado no:J Phys Chem Lett
Main Authors: Thompson, Travis, Tapavicza, Enrico
Formato: Artigo
Idioma:Inglês
Publicado em: 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6211794/
https://ncbi.nlm.nih.gov/pubmed/30048134
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.8b02048
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