The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: From atoms, to surfaces, to enzymes

The recent activity of the laboratory of quantum and computational chemistry of the University of Calabria in the field of catalysis is shortly reviewed. Theoretical determinations of the potential energy profiles for the cyclotrimerization of acetylene catalyzed by bare and supported niobium atom and the reduction mechanism of nitrate to nitrite by nitrate reductase enzyme are presented as examples of studies in which a certain number of investigation methods mostly used in this field, are applied. © Springer-Verlag 2007.