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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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Vydáno v:J Comput Chem
Hlavní autoři: Pagliai, Marco, Mancini, Giordano, Carnimeo, Ivan, De Mitri, Nicola, Barone, Vincenzo
Médium: Artigo
Jazyk:Inglês
Vydáno: John Wiley and Sons Inc. 2016
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC6680224/
https://ncbi.nlm.nih.gov/pubmed/27910109
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24683
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