Theory and Modelling in the Chemical Sciences

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.

Photo showing an example of theory and computer modelling

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, electronic processes in macromolecular systems, and in silico quantum chemistry studies, 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 have a strong commitment to the education and training of graduate students. Oxford was the lead institution in the EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences (TMCS), formed originally as a consortium of Oxford, Bristol and Southampton Universities, with a mission to deliver the research leaders of the future required by both academia and industry. TMCS now continues as an independent programme at Oxford. Further information can be found on the TMCS website. We also offer a stand-alone MSc in Theoretical and Computational Chemistry, aimed in particular at providing core background for students wishing to pursue doctoral-level research; and in which students receive integrated, in-depth training in the key activities of fundamental theory, software development, and application to contemporary research challenges.