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Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based...

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Detalles Bibliográficos
Autores principales:	Skoko, Sulejman, Ambrosetti, Matteo, Giovannini, Tommaso, Cappelli, Chiara
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7764712/ https://www.ncbi.nlm.nih.gov/pubmed/33322361 http://dx.doi.org/10.3390/molecules25245853

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