Editorial: Recent advances, new perspectives and applications of conceptual density functional theory
Norma Flores‐Holguín, Juan Frau, Daniel Glossman‐Mitnik
Abstract
CDFT), chemical reactivity, molecular descriptors, drug design and discovery, catalysis, alternative energy applications Editorial on the Research Topic Recent advances, new perspectives and applications of conceptual density functional theory Density Functional Theory (or DFT, for short) is a potent methodology useful for the calculation of the molecular and electronic structure of atoms, molecules, clusters, and solids, both in gas phase or in solution The research in this area goes from the discovery of new computational methods based on the design of accurate density functionals to the application of this methodology for the prediction of the chemical and physical properties of the studied systems. Its use relies not only in the ability to calculate the molecular properties of the species of interest, but also in providing interesting concepts that allow a better comprehension of the chemical reactivity of the systems under consideration (Glossman-Mitnik, 2019; Ramasami, 2019; De Lazaro et al., 2021).