“…The use of implicit solvent approximation assumes that solvent molecules can be replaced by a homogeneously polarisable and thermally averaged isotropic medium (Mennucci et al, 2002). Many theoretical physicochemical properties calculated for flavonols (Michalík et al, 2019b), phenols (Michalík et al, 2017), alcohols (Michalík and Lukeš, 2016), model amines (Rimarčík et al, 2010), and toluidine isomers (Lukeš and Hartmann, 2021) solvated in different polar solvents are reasonably well estimated using implicit solvent models combined with DFT. Satisfactory predictions were also obtained for hydroxyl groups attached to non-aromatic rings (Žemlička et al, 2014) and alkyl chains (Štellerová and Lukeš, 2021).…”