Theoretical Chemistry

The development of new Density Functional Theory (DFT) approaches, as well as the remarkable enhancement of computational power during the last few decades, has made computational chemistry become a powerful and easy tool in the study of the structure and reactivity in Chemistry.

In addition, the development of several quantum chemical tools based on the analysis of the electron density at the end of the last century, such as Atoms-in-Molecules (AIM) and the Electron Localisation Function (ELF), and more recently the Non-Covalent interactions (NCI), has allowed us to acquire a realistic understanding of chemical reactivity, enabling us to explain all chemical events taking place in a reaction based only on the analysis of electron density. Today, complex organic reactions can be completely studied through the analysis of the Conceptual DFT (CDFT) indices at the ground state of the reagents, as well as through topological analysis of the electron density along the competitive reaction paths.

The use of these tools in the last few years has allowed an understanding of fundamental chemical concepts, such as the chemical bond or the concerted mechanism—most of which were proposed in the first quarter of the last century and before the development of quantum chemistry.

In this Section, researchers are invited to publish original contributions, reviews and articles that include but are not limited to:

• The quantum chemical study of the structure and/or reactivity of species with a chemical interest.
• The proposal of new concepts of reactivity in chemistry based on the analysis of the electron density.
• The development of new theoretical models to analyse the electronic structure of matter.
• The development of new computational methods that help chemists to model the structure or reactivity in Chemistry.