12: Computational Catalysis

A review on applications of computational chemistry in homogeneous, enzymatic and heterogeneous catalysis is presented. After a non-technical introduction into the methodological toolkit of computational chemistry (methods based on molecular and/or quantum mechanics, practical aspects of calculations), selected examples from the literature are discussed. These comprise, among others, density functional theory calculations for homogeneous metal-catalysed C–C coupling reactions, cytochrome P450 chemistry and Fischer–Tropsch reactions on solid metal catalysts.