ArticleJournal of molecular modeling2022
Acriflavine in aqueous solution: excitation and hydration.
Article in Journal of molecular modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Using TD-DFT/DFT, the ground and excited states of the acriflavine dye were studied in an aqueous medium. The mutual influence of photoexcitation and strong hydrogen bonds with the solvent was studied by comparing the purely implicit and combined modeling of the aqueous environment of the dye. The excitation of acriflavine was calculated considering the vibronic coupling. The effect of photoexcitation on dye vibrations was analyzed. The spatial structure of the acriflavine H-dimer was obtained and its absorption was estimated.
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