TMCS is an EPSRC Centre for Doctoral Training operated by the Universities of Oxford, Bristol and Southampton.
In year one you will be based in Oxford with a cohort of around 12–15 other TMCS students, and will receive in-depth training in fundamental theory, software development, and chemical applications, delivered by academics from all three Universities. Successful completion of the year-one program leads to the award of an Oxford MSc, and progression to the 3-year PhD project based in Oxford, and detailed below.
Chemical reactions are central to molecular science and an accurate treatment of their dynamics and kinetics remains a major challenge to theoretical chemistry. Many reactions involve abstraction or exchange of hydrogen atoms or ions and a quantum dynamical treatment can then be essential. In addition, as rates of reaction are exponentially dependent on the barrier height of the reaction path, electronic structure calculations of the highest accuracy are needed. Calculations of high quality on chemical reactions have been done on systems with up to six atoms but going beyond this is a frontier area of research.
In the group of David Clary at Oxford considerable progress has been made by students and postdocs in recent years to unify quantum dynamics and quantum chemistry in developing an approach for predicting the main features of the dynamics and kinetics of reactions of polyatomic molecules. This has been done by reducing the dimensionality of the problem to treating explicitly the key bonds being broken and formed in the reaction while still including the energetics of the spectator vibrational modes in the theoretical treatment.
A semi-classical application of this reduced-dimensionality approach has been very recently shown by this group to be computationally inexpensive but not losing accuracy. This project will develop this promising approach further. The method has the potential to treat reactions on solid surfaces and in condensed phases with reasonable expense by exploiting recent developments in electronic structure theory. In addition, by developing methods used in the theory of vibrational spectroscopy it enables the reaction kinetics to be reduced formally to a minimum number of key coupling terms in the potential energy surface.
Thus this project will involve the development of both theory and computational state-of-the-art methods in theoretical chemistry building on the techniques learnt in the first year of the doctoral training programme.