Theoretical Chemistry Group

Department of Chemistry University of Oxford

Theoretical Chemistry is an exciting, contemporary and broad field: rooted in chemistry, it straddles the vibrant interfaces between chemistry, physics, materials science and biology, and encompasses any application of mathematical and computational techniques to problems and systems of chemical and related interest.

The research interests of the Oxford Theory Group include: 

  • Quantum condensed matter theory: many-body approaches to strongly correlated electron systems and electronic phase transitions.
  • Electronic, magnetic and transport properties of condensed phase materials, from the bulk solid state to the meso/nano-scale level, including quantum dots and molecular devices.
  • Electronic and optical processes in organic macromolecular systems, including light-emitting polymer devices and biological systems.
  • Quantum mechanics of molecular collisions, including reactive scattering.
  • Chemical reaction dynamics in condensed phases.
  • Theory and computer simulation of soft condensed matter and biological materials.
  • Application of quantum methods to problems in condensed matter and systems of biological importance.
  • Computational studies of structure, bonding, reactivity, and catalysis in inorganic and organic systems.

More details of the research interests of Members of the Group are described on their web pages.

TCG Group Figures

Information for prospective D.Phil. students can be found in Applying for Postgraduate Research.

Theoretical Chemistry Seminars are held during Term on Monday afternoons at 4.15pm. On Fridays of alternate weeks during Term there are also Condensed Matter Theory Seminars held at 2pm. See Materials Modelling Page for a list of seminars held in the Materials Modelling Laboratory. We also have strong, collaborative research links to the Oxford Condensed Matter Theory Group in The Rudolf Peierls Centre for Theoretical Physics. For a general, Oxford-wide link to colloquia and seminars of interest, see the Department of Chemistry.

Summer Schools in Theoretical Chemistry have been held biennially in Oxford since 2008. Designed for doctoral students in theoretical or computational chemistry, the Schools aim to provide a broad based introduction to key concepts and techniques that underpin research. For further details of these Schools, click here.