The urgency of reducing the use of fossil fuels is stimulating the development of new materials for energy production and conversion. Although some progress has been made in this regard, energy production from renewable sources is still economically unfavorable.
Nanotechnology is at the forefront of the materials design for energy conversion and storage. In this habit, the slowness of theoretical and computational modeling and the lack of efficient predictive models affect the overall effectiveness of the design process. The implementation of reliable and efficient protocols to describe and predict the structure and properties of chemically complex nanosystems, such as host-guest self-assemblies and supported nanoparticles, is of pivotal importance in the implementation of a design strategy.
The development of realistic models to describe structures and properties of complex nanosystems is attracting a growing interest of the chemical community. Thanks to the advancement of both hardware and software resources, it is now possible to go beyond the traditional computational studies of chemically complex systems. In surface science studies, for instance, the modeling strategies are no longer limited to the adsorption of small molecules on high-symmetry sites of ideal surfaces. In the one hand, today’s technologies allow the use of realistic models of the interface, which include defects (vacancies, steps, etc.), impurities and co-adsorbed species by exploiting either the supercell model, the cluster approach of hybrid QM/MM methods. On the other hand, thanks to the development of first-principle molecular dynamics and related techniques, the study of dynamical physico-chemical properties and reactivity are now computationally accessible.

• study and design of self-assembled 1D and 2D molecular layers on surfaces
• development of computational methods for the description of surfaces, defects, and metal-oxyde nanosystems (nanoclusters, nanorods, nanosheets)
• development of computational methods for the modeling of catalysts supported on binary (TiO₂, ZnO) and complex (perovskites) metal-oxides.
• computational studies of the interaction between molecules and nanosystems.