The DiMoCat group is an interdisciplinary group of research comprising two subgroups: one from the area of organic chemistry and the other from the area of physical chemistry. The organic subgroup dedicates its research to the formation of carbon-carbon and carbon-heteroatom links employing catalytic systems based on transition metals. The aim is to design new reactions that demonstrate selectivity characteristics, to synthesise new molecules with added value, and/or to invent environmentally benign processes that represent more sustainable alternatives than current ones. The mechanical understanding of all these processes makes the use of computational calculations indispensable and these are carried out by the theoretical subgroup. The theoretical subgroup, apart from working on the computational study of the mechanisms of the reactions studied by the experimental group, works on the methodological development and application of tools developed to study the chemical link, electronic delocalisation, aromaticity, and non-linear optic properties.