Solute-Solvent Interactions from QM SCRF Methods

Abstract

Quantum mechanical (QM) methods have become a very powerful tool to gain detailed insight into chemical structure and reactivity [1–3]. The fascinating evolution of these methods in the last decades has impelled quantum chemistry to approach the limit of “experimental” accuracy in the gas phase. However, the understanding of the structure, energetic and chemical reactivity of molecules in solution is still a challenging task, which demands a close collaborative effort between experimental techniques and theoretical methods [4–12].