The Resonance Raman Spectrum of Cytosine in Water: Analysis of the Effect of Specific Solute–Solvent Interactions and Non-Adiabatic Couplings

In this contribution, we report a computational study of the vibrational Resonance Raman (vRR) spectra of cytosine in water, on the grounds of potential energy surfaces (PES) computed by time-dependent density functional theory (TD-DFT) and CAM-B3LYP and PBE0 functionals. Cytosine is interesting bec...

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Detalles Bibliográficos
Autores principales: Xu, Qiushuang, Liu, Yanli, Wang, Meishan, Cerezo, Javier, Improta, Roberto, Santoro, Fabrizio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10005559/
https://www.ncbi.nlm.nih.gov/pubmed/36903532
http://dx.doi.org/10.3390/molecules28052286

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10005559/
https://www.ncbi.nlm.nih.gov/pubmed/36903532
http://dx.doi.org/10.3390/molecules28052286

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