Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones

We have examined several approaches relying on the Polarizable Embedding (PE) scheme to predict optical band shapes for two chalcone molecules in methanol solution. The PE-TDDFT and PERI-CC2 methods were combined with molecular dynamics simulations, where the solute geometry was kept either as rigid...

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Detalles Bibliográficos
Autores principales: Bednarska, Joanna, Zaleśny, Robert, Tian, Guangjun, Murugan, Natarajan Arul, Ågren, Hans, Bartkowiak, Wojciech
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6151831/
https://www.ncbi.nlm.nih.gov/pubmed/28973973
http://dx.doi.org/10.3390/molecules22101643

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6151831/
https://www.ncbi.nlm.nih.gov/pubmed/28973973
http://dx.doi.org/10.3390/molecules22101643

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