1. Computational studies of reaction mechanisms
Reactivity of fullerenes, endohedral metallofullerenes, and nanotubes. We are particularly interested in the regioselectivity and the reaction mechanism of cycloadditions to fullerenes, endohedral metallofullerenes, and nanotubes catalyzed by transition metals, such as the [2+2+2] or the [2+2+1] Pauson-Khand cycloadditions. The possibility that the products produced can be used in photovoltaic cells is usually analyzed.
Organometallic reactions. Among them those which involve metal carbenes like iron carbenes or rhodium carbenes. The process of oxidation of water catalyzed by transition metals for the production of hydrogen is also of interest for us. The main aim is to design new catalysts that are able to make studied reactions more efficiently.
2. New methodological developments
Nonlinear optical properties (NLOP). The objective is to develop new density functionals that improve current methods to determine NLOPs.
New approaches to the functional correlation-exchange based on the behavior of confined atoms. It is possible to develop almost exact correlation-exchange potentials for spherically confined atoms. These potentials can be used to propose new functional DFT correlation-exchange.
3. Study of the chemical bond
Aromaticity studies. We have been developing new methods for quantifying aromaticity and we are applying them to systems with three-dimensional aromaticity, metalloaromaticity, and aromaticity in excited states. For the excited state aromaticity, we investigate its effect on the photophysics and photochemistry of the systems studied.
Resonant Assisted Hydrogen Bonds (RAHB). RAHBs are stronger than conventional hydrogen bonds due to the partial delocalization of π-electrons. The effect is especially interesting when aromatic rings intervene in the RAHB.