UCL CENTRE FOR MATERIALS RESEARCH

Research Summary

Our work examines computationally the properties of crystalline solids; the main areas of research cover the functional behaviour of transition metal bearing compounds, and the synthesis and catalytic activity of doped nanoporous solids. 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 address the performance of hybrid density functionals to study structural and electronic properties of solids.