Radka Guldanová

Chemical Accuracy in Computational Prediction of PFAS-Cyclodextrin Binding: A Multilevel SQM/QM Study With Experimental Validation.

Achieving chemical accuracy in the prediction of host-guest binding free energies remains a central challenge in computational chemistry, particularly for flexible supramolecular systems in aqueous environments. Here, we demonstrate that a multilevel CREST/CENSO SQM/QM workflow based on Grimme's r2SCAN-3c methodology c...