Gaining insights on chemistry from the analysis of the charge density

The increasing attention to supramolecular chemistry mirrors a growing interest in chemical bonding. The understanding of factors that influence selforganization of matter lies at the core of the development of functional materials, bioactive compounds and drugs. In this context, the charge density scalar field, rho(r), plays a central role, as it conveys all the observable physics determined by the equilibrium distribution of electrons and nuclei. Relevant chemistry can be extracted from rho(r) by studying its topology. Modern experimental and theoretical tools for the topological analysis of the charge density will be here discussed, with focus on molecular recognition and polymorphism.