Our work examines computationally the properties of crystalline solids; the main areas of research cover the functional behaviour of transition metal bearing compounds, energy storage and conversion, the synthesis and catalytic activity of doped nanoporous solids, and the applications of graphitic carbon nitrides. We are also interested in applying computational methods to related areas, when unusual behaviour is observed experimentally that would benefit from the atomic-level insight enabled by modelling. From a methodological perspective, we target the integration of computational techniques with experiment, both as analytical and predictive tool , and we address the performance of hybrid density functionals to study structural and electronic properties of solids.