Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 5(24), p. 3357-3369, 2022
DOI: 10.1039/d1cp05496a
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The quantum chemical solvation of indole: accounting for strong solute–solvent interactions using implicit/explicit models
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Abstract
Modelling solvent-sensitive molecules can be hard as they can emit from one of two excited states, depending on the solvent polarity. Using indole, we explore typical problems and how to beat them to yield appreciable results using DFT-based methods.