My research is focused on modelling the atomic and electronic structure of materials, as well as their properties, using available computer facilities as efficiently as possible. Together with members of my group and colleagues I collaborate with, I develop (add new functionality), optimise (make more efficient) and employ (run simulations) state-of-the-art materials software that is based on atomic and electronic levels of theory (either semi-empirical or ab initio). I lead a number of projects, many of which are based on helping the research community I am part of; see for example, http://mcc.hec.ac.uk; http://mmmhub.ac.uk; and http://saint.chem.ucl.ac.uk.
Professor of Computational Chemistry and Physics
Manager and PI of UK’s Materials Chemistry HEC Consortium
Director of the Materials and Molecular Modelling (MMM) Hub
Computational Materials Chemistry and Physics; Gobal Optimisation; Interatomic Potentials