Computational molecular modelling is already a tool that covers, in a cross-disciplinary way, many fields of knowledge, from biochemistry to new materials, passing through all the disciplines of chemistry and emerging areas such as nanoscience. Theoretical Chemistry predicts with high accuracy and at low cost the results of many experimental measures, it allows the understanding of observations at a basic level and leading the way toward new discoveries. Theoretical Chemistry and Computational Modelling have become a mandatory tool for many experimental sciences, leading to a growing demand of skilled staff in these fields. More and more companies consider modelling at molecular scale a tool for making quick progress in the synthesis of new functional substances or new materials, as well as a way of reducing costs for obtaining them and for the study of their properties. The large manufacturers of high-performance computers have always been interested for the evolution of chemical computation.