How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model
FTIR spectroscopy accompanied by quantum chemical simulations can reveal important information about molecular structure and intermolecular interactions in the condensed phase. Simulations typically account for the solvent either through cluster quantum mechanical (QM) models, polarizable continuum...
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| Hauptverfasser: | , , |
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| Format: | Artigo |
| Sprache: | Inglês |
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MDPI AG
2024-01-01
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| Schriftenreihe: | Molecules |
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| Online-Zugang: | https://www.mdpi.com/1420-3049/29/2/520 |
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