Solvent effects on molecular interactions: new hints from an integrated density functional/polarizable continuum model

The study of intermolecular interactions in solution leading either to the formation of complexes or to true chemical reactions introduces problems not present in analogous studies in the gas phase. Some of these problems are sketched in the introductory part to justify a strategy based on an accurate continuum description of the solvent. Next, two case studies are presented, which illustrate the potentialities of an integrated computational strategy in which solutes and strongly interacting solvent molecules (when present) are described by last generation hybrid density functionals, and bulk solvent effects are introduced by the polarizable continuum model.