Computational Carbon Chemistry

The Computational Carbon Chemistry (CCC) group uses state-of-the-art computational chemistry to explore and exploit diverse functional organic materials. Among these, graphene-based materials are of particular interest due to a number of advantages they offer over conventional inorganic counterparts: natural biocompatibility, infinite structural variability, mechanical flexibility, unique electronic and optical properties, relative ease of fabrication and functionalisation, and inherent molecular nature. In CCC, we are developing an in silico framework of tools and concepts for designing and screening new graphene-based functional materials and devices with target applications in metal-free catalysis and molecular electronics. Specific research projects in the group include studying the mechanisms of carbocatalytic degradation of environmental pollutants, developing the concept of catalysis inside molecular junctions, designing molecular sensors for environmental pollutants, and designing spin-polarised molecular junctions with graphene electrodes.