The Molecular Simulation & Modelling (MSiM) research group of Sofia Calero conducts research focusing on the study and design of nanostructured materials and complex molecules. With the help of molecular simulations, the group aims to provide a solid basis for the development of new multifunctional materials for adsorption/absorption, energetics and gas and liquid transport and reaction. The group is interested in processes that combined with control at the molecular level will have far reaching implications, both in basic science and in technological applications.