We use computational chemistry in the understanding of reaction mechanisms, fundamental structures, the molecular modelling of biologically active compounds (computer-aided drug design), and the design of substrates in separation science. We are particularly focused on applications in organometallic chemistry.
Techniques used include ab initio and density functional theories for sophisticated calculations and simpler molecular mechanics models. Strong collaboration exists with the experimental research in the School and overseas.
Authorised by the Head of School, Physical Sciences
22 March, 2012