Department of Chemistry

Department of Chemistry University of Oxford

Theory and Modelling in the Chemical Sciences

Theme Coordinators: David Logan and Mark Wilson

Theory and computer modelling play an increasingly central role in the chemical sciences and its many vibrant interfaces with physics, materials science and biology  – wherein lie some of the most challenging problems in contemporary science.

Oxford Theory amply reflects this breadth and diversity, yet maintains coherence in terms of research themes and methodology. Core research activities range from fundamental studies of quantum theory in condensed matter, chemical reaction dynamics, and electronic processes in macromolecular systems, to computational soft and biological matter, computer simulation of novel materials, and applied computational research in inorganic and organic chemistry. Further details of associated staff members and their research interests may be found on the Theoretical Chemistry Group website.

We also have a strong commitment to the education and training of graduate students:  Oxford is the lead institution in the EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences (TMCS). Formed as a consortium of the Universities of Oxford, Bristol and Southampton, TMCS aims to transform doctoral training in theoretical and computational chemistry, and to deliver the research leaders of the future required by both academia and industry. TMCS students receive integrated, in-depth training in the core activities of fundamental theory, software development, and application to contemporary research challenges, before proceeding to their doctoral research project at one of the participating universities. Further information about the TMCS programme, and the research interests of its staff members, can be found on the TMCS website.


Researchers associated with this theme

Dirk Aarts, Edward Anderson, Andrew Baldwin, William Barford, Alice Bowen, Mark Brouard, David Clary, Richard Compton, Richard Cooper, Bill David, Jonathan Doye, Roel Dullens, Martin Galpin, Andrew GoodwinBrianna Heazlewood, Peter Hore, David Logan, Stuart Mackenzie, David Manolopoulos, John McGrady, Robert Paton, Susan Perkin, Nick Rees, Lorna Smith, Amber Thompson, Claire Vallance, Mark Wilson.