Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach

The electronic absorption spectra of pyridine and nicotine in aqueous solution have been computed using a multistep approach. The computational protocol consists in studying the solute solvation with accurate molecular dynamics simulations, characterizing the hydrogen bond interactions, and calculat...

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Detalles Bibliográficos
Autores principales: Pagliai, Marco, Mancini, Giordano, Carnimeo, Ivan, De Mitri, Nicola, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2016
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6680224/
https://www.ncbi.nlm.nih.gov/pubmed/27910109
http://dx.doi.org/10.1002/jcc.24683

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6680224/
https://www.ncbi.nlm.nih.gov/pubmed/27910109
http://dx.doi.org/10.1002/jcc.24683

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