Abstract

Recent advances in both first principles computational methodologies for complex systems and qualitative understanding of the electronic structure of solids now make a real dialogue between theoreticians and experimentalists possible. We discuss how this situation can lead to a fruitful interplay in inorganic solid state chemistry, considering selected examples, such as the structure of gold nanoclusters and nanowires, the absorption of atoms and molecules and growth of thin films on silicon surfaces, understanding the development of some structural modulations in low-dimensional transition metal oxides and bronzes, and the control of the transport properties of hybrid organic–inorganic charge transfer molecular solids.