Acciones de Documento


Our main research area is in the field of the theoretical kinetics and dynamics, based on the knowledge of the potential energy surface (PES) describing gas phase polyatomic reactions.
The potential energy surfaces play a central role in the complete description of a reactive system, and we build them as functional forms describing the stretching, bending and torsional modes, which evolve smoothly from reactants to products. Based on these PESs, the kinetics information is obtained by using the variational transition-state theory (VTST) with inclusion of multidimensional tunneling effect, and the dynamics information is obtained by using quasi-classical trajectory (QCT) calculations.

The areas of application include chemistry of combustion and atmospheric, and catalysis and biochemistry.
Our recent studies of reaction dynamics on polyatomic systems were pubblished in Phys.Chem.Chem.Phys in 2008. The cover picture shows the reaction of H atoms with methane in gas-phase.