Computational chemistry: atomistic simulation of mechanical properties of materials.
Computational chemistry: design of CO2 capture systems.
Computational chemistry: design of new catalysts for the valorization of the sub-products of biomass processing, based in high oxidation transition metals.
Computational chemistry: molecular modeling in homogeneous, heterogeneous and biological catalysis.
Computational chemistry: prediction of the structure and spectroscopic properties of chemical systems.
Computational chemistry: study of reaction mechanisms in organic, inorganic or biologic systems.