The research is focused on the understanding of the chemical reactivity of organic, organometallic, bioinorganic, and biochemical processes. The theoretical treatment requires calculations of the potential energy surfaces and of molecular dynamics. The goal is to describe the reaction mechanisms of the chemical process analyzed.
In the field of chemical reactivity, our main goal is to elucidate the mechanisms behind chemical reactions, by calculating their potential energy surfaces and carrying out molecular dynamics. Our main subjects of interest are:
• Organic chemistry. This subline includes classic organic chemistry reactions, such as cycloadditions, radical reactions or fragmentation of biomolecules, and also reactions in the nanoscale, including fullerene and peptide chemistry.
• Organometallic reactivity and catalysis. This subline includes the study of industrially relevant catalytic processes and processes catalyzed by bioinorganic materials.
• Enzymatic catalysis and biochemical processes. This subline includes the study of enzyme-catalyzed reactions and mechanisms related to the functioning of the cell, using molecular dynamics methods including Carr-Parrinello.