How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin...
How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model
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Switzerland: MDPI AG
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English
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Switzerland: MDPI AG
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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 models (PCM), or hybrid quantum mechanical/molecul...
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Full title
How Aqueous Solvation Impacts the Frequencies and Intensities of Infrared Absorption Bands in Flavin: The Quest for a Suitable Solvent Model
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TN_cdi_doaj_primary_oai_doaj_org_article_1e49746454cb4e04beb94ebd2ba6f965
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_1e49746454cb4e04beb94ebd2ba6f965
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ISSN
1420-3049
E-ISSN
1420-3049
DOI
10.3390/molecules29020520
