Research project

X-Ray Crystallography National Facility


Lead researcher

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).
Connect with Simon

Collaborating research institutes, centres and groups

Research outputs

Hei Chit Leo Tsui, Dumitru Sirbu, Nathan Hill, Graham J. Tizzard, Pablo Docampo & Noel Healy, 2024, APL Photonics, 9(3)
Type: article
Ghadah Abdullah S. Al Jomeh, Andrew McGown, Emma Richards, Graham J. Tizzard, Simon J. Coles, Ramón González-Méndez, Chris Dadswell, John Spencer & George E. Kostakis, 2024, RSC Sustainability, 2(2), 528-535
Type: article
Jogirdas Vainauskas, Tristan H. Borchers, Mihails Arhangelskis, Laura J. McCormick McPherson, Toni S. Spilfogel, Ehsan Hamzehpoor, Filip Topić, Simon J. Coles, Dmytro F. Perepichka, Christopher J. Barrett & Tomislav Friščić, 2023, Chemical Science, 14(45), 13031-13041
Type: article
James B. Orton, Ngone Diouf, Rokhaya S. Gueye, Mohamed Gaye, Ibrahima Elhadji Thiam & Simon J. Coles, 2023, Acta Crystallographica Section E: Crystallographic Communications, 79(Pt 12), 1109-1114
Type: article
Lydia Sosa Vargas, Simon J. Coles, Graham J. Tizzard, Isabelle Chambrier, Michael J. Cook & Andrew N. Cammidge, 2023, Journal of Porphyrins and Phthalocyanines, 27(7-10), 1285-1291
Type: article