The main aim of this research is to establish a method for the rational design of new materials with interesting and useful properties. In many systems it is possible to start from quantum mechanics in order to map out the relationship between structure, composition and the resultant properties. This provides a reliable and predictive method that can contribute to the development and use of new materials.
Recent examples include; the discovery of ultra hard oxide materials, the theoretical in-situ characterisation of a fluorination catalyst based on AlF3, the prediction of room temperature ferromagnetism in pure carbon materials and molecular magnets and the design of high efficiency intermediate band solar cell materials.
Spintronics, Graphene, Magnetic Materials, Oxide Materials, Catalysis, Interfaces, Nanotubes, Point Defects, Strongly Correlated Systems, Surfaces, Gas Sensing, Semiconductors, CASTEP, CRYSTAL (Code), Moller-Plesset, Gas Sensing, Semiconductors, Magneto-optics, Transport in nanosystems