Theoretical & computational reactivity

The Theoretical and Computational Reactivity group undertakes the non-experimental investigation of reactive chemical behaviour in a wide range of chemical systems, from gas phase to solid phase.  In close collaboration with the group of Professor Michael Collins, we develop methods to generate potential energy surfaces and use them to elucidate the dynamics of small gas phase systems.  There is a particular focus on developing methods for performing quantum dynamics calculations.  Solid state structures and dynamics of materials is another focus, as is gas-surface dynamics.  As well as fundamental method development, the group investigates applications in energy technology and nitrogen astrochemistry.

The group has been newly established in 2011 with the appointment of Terry Frankcombe as an ARC Future Fellow.  This year has seen the continuation of existing international collaborations with Dr Graham Worth (University of Birmingham, UK), Professor Geert-Jan Kroes (Universiteit Leiden, Netherlands), Dr Stefan Andersson (SINTEF, Norway) and Professor Gunnar Nyman (Göteborgs Universitet, Sweden).  In conjunction with Professor Michael Collins, a new collaboration has developed this year with Professor Dong Hui Zhang (Dalian Institute of Chemical Physics, China).  In support of these collaborations Terry Frankcombe has spent periods of time in 2011 conducting research in Birmingham and Dalian.

Publications

Updated:  26 September 2017/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC