• Leveraging Simulation Techniques in Chemistry

    Leveraging Simulation Techniques in Chemistry

    Our group aims to leverage computational techniques to understand a wide range of phenomena in complex chemical systems.

  • The Next Generation of Computational Methods

    The Next Generation of Computational Methods

    We contribute to the development of new software for chemical simulation at a range of scales from the atomic and molecular through to solid state materials and biological systems.

  • Understanding Complex Chemical Phenomena

    Understanding Complex Chemical Phenomena

    Our group includes experimentalists utilising theory to interpret and guide our understanding of complex chemical phenomena.


Computational and Theoretical Chemistry at Nottingham (CaTCaN) is one of the largest research groupings in the School of Chemistry. Our research is supported from a diverse range of funding bodies including the Engineering and Physical Sciences Research Council (EPSRC), the European Research Council (ERC), the Royal Society and the Leverhulme Trust. Presently the group has an active grant portfolio of > £3M.

Our work is supported by the Minerva high performance computing facility at the University of Nottingham as well as the EPSRC funded MidPlus project. The latter is a centre of excellence for computational science, engineering and mathematics involving a £3M investment in e-Infrastructure. MidPlus includes the University of Nottingham, the University of Warwick, the University of Birmingham and Queen Mary's University London.

Recent Publications

Keep up to date with recent publications from the group. As well as links to the original articles you may enjoy open access to preprints via Nottingham ePrints


The contributes to a diverse range of software packages for simulation of molecular, solid state and biological systems. Find out more about the software we make and use.

Follow Us On Twitter

Follow us on twitter @CompChemNotts to find out about the latest events, seminars and other activities the group is involved in.