Professor Simon Coles

Professor Simon Coles

Professor of Structural Chemistry

Research interests

  • The work we do is highly collaborative and multidisciplinary and can broadly be split into three overlapping themes:
  • 1) National Crystallography Service (NCS, & Physical Sciences Data-science Service (PSDS, These national centres provide centralised facilities for UK researchers at a level that is beyond that achievable in any single institution. The NCS provides data collection and crystal structure analysis for the UK chemistry community. It also performs projects based on more advanced techniques, involving a dedicated team of experts employing cutting edge techniques and the use of very high-powered laboratory diffractometers or the UK synchrotron, Diamond. The PSDS provides national-level access to databases and is building infrastructure on top of these to drive and support data-driven approaches to scientific discovery.
  • 2) Structural Chemistry We have an interest in determining the mechanisms of solid-state reactions and transformations and use a variety of diffraction and physical characterisation methods for this. Other work focuses on discovering and investigating structure-property relationships, the determination of charge densities and their properties and 'value-added' quantum mechanical calculations to compute properties from crystal structures. We also collaborate with other disciplines in a number of areas such as macromolecular crystallography (Biology), crystal growth (biology) and CT imaging (Engineering).

More research

Accepting applications from PhD students.


Simon is Professor of Structural Chemistry and Director of both the UK National Crystallography Service and the UK Physical Sciences Data-science Service. He is an author on around 1000 papers covering the areas of structural chemistry, support for chemical synthesis and chemical information. He is one of the most prolific chemical crystallographers of all time (measured by number of contributions to the Cambridge Structural Database). He has served on many national and international facilities and professional society bodies and currently sits on the Editorial Boards of Crystallography Reviews, Supramolecular Chemistry, Cryst.Eng.Comm and IUCr RawDataLetters.