In the 21st century catalysis has started a new era in which the borders between the classical catalysis areas (homogeneous, heterogeneous, biocatalysis) have swept away. Nanocatalysis has erased the limits between homogeneous and heterogeneous catalysis, and artificial metalloenzymes, built up by introducing a catalytic organometallic cofactor into a biomolecular scaffold, have been designed to catalyze reactions not present in Nature. Moreover, non-covalent interactions are used for building and modifying homogenous catalysts, giving rise to supramolecular catalysis. Even the field of homogenous catalysis is rapidly changing, with a strong accent in developing efficient catalysts with biocompatible first-row transition metals.

Computational simulations have become a useful and powerful methodology in each of the three conventional catalysis’ fields. However, cutting edge computational research in catalysis demands integrative approaches, able to deal with the multifaceted nature of its problems.

The objectives of Computational BioNanoCat group for the next years include methodological developments, and the application of such developments to four cutting edge areas (nanocatalysis, artificial metalloenzymes, supramolecular catalysis and new pathways in homogeneous catalysis).