CO 2 on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions

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 ...