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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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| Publicado no: | Molecules |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7764712/ https://ncbi.nlm.nih.gov/pubmed/33322361 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25245853 |
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