This research line is dedicated to the computational modeling of molecular chemical properties and chemical interactions with a variety of quantum chemistry methods. Our areas of interest include biologically and technologically relevant chemical problems and areas of nanoscience related with chemistry.
In the field of chemical properties, our main goal is to establish models for the rationalization of the properties, their relationship with chemical structure, and their prediction. Our main properties of interest are:
• Chemical bonding. This includes the analysis of the electronic structure of molecules, specially of the chemical bond, in order to study molecular properties and reactivity.
• Aromaticity. Aromaticity is a special property of organic molecules which is useful to explain their properties and reactivity. Although it is widely used for the characterization of these compounds, its quantitative determination, and in some cases its interpretation, is not straightforward. Our efforts are aimed at developing new indices to measure aromaticity and to analyze their performance.
• Weak molecular interactions. These interactions usually involve groups or clusters of two or more molecules or atoms. They are of different types (van der Waals interactions, hydrogen bridges, agostic interactions, cooperative interactions,...). They are usually weaker than the intramolecular interactions responsible of chemical bonding, and this makes them more difficult to calculate.
• Non-linear electrical and optical properties. These properties form the physical basis of many so-called molecular devices, molecules (or bigger assemblies) which can be used to execute some desired function such as the transmission of information. Our purpose is to arrive to design new materials having high nonlinear optical properties (NLOP) by using the tools of quantum chemistry, in particular ab initio methods. Our goal is to calculate analytically the vibrational contribution to resonant optical properties, whose value is directly related to the amount of light absorbed by a material.