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...
| Main Authors: | , , , |
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| 格式: | Article |
| 語言: | English |
| 出版: |
MDPI AG
2020-12-01
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| 叢編: | Molecules |
| 主題: | |
| 在線閱讀: | https://www.mdpi.com/1420-3049/25/24/5853 |