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

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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Bibliografske podrobnosti
Main Authors: Sulejman Skoko, Matteo Ambrosetti, Tommaso Giovannini, Chiara Cappelli
Format: Article
Jezik:English
Izdano: MDPI AG 2020-12-01
Serija:Molecules
Teme:
flavonoids
QM/MM
MD
QM/FQ
absorption spectrum
UV/Vis
Online dostop:https://www.mdpi.com/1420-3049/25/24/5853

Internet

https://www.mdpi.com/1420-3049/25/24/5853

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