Computational chemistry methods for modelling non-covalent interactions and chemical reactivity— An overview

Abstract

Herein, we review state-of-the-art computational chemistry approaches utilized to routinely investigate non-covalent interactions, from weak hydrogen bonds, to π-stacking and σ-hole interactions, or even metal-ligand bonds. In addition, we describe a range of theoretical methods currently employed within our laboratory for reliable and fast exploration of chemical reactivity aspects. This work is designed to be accessible with thorough background and theory, which allows beginners and non-expert readers to perceive validities as well as constraints, and how to bypass errors when carrying out simulations.