Research project

Core Equipment for the National Crystallography Service

Staff

Lead researchers

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, www.ncs.ac.uk) & Physical Sciences Data-science Service (PSDS, www.psds.ac.uk) 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

Keith G. Andrews, Tomasz K. Piskorz, Peter N. Horton & Simon J. Coles, 2024, Journal of the American Chemical Society, 146(26), 17887
Type: article
Enrico Podda, M. Carla Aragoni, Claudia Caltagirone, Greta De Filippo, Alessandra Garau, Vito Lippolis, Annalisa Mancini, Anna Pintus, James B. Orton, Simon J. Coles & Massimiliano Arca, 2024, Acta Crystallographica Section E: Crystallographic Communications, 80(Part 6), 641-644
Type: article
Emily C. Stokes, Ibrahim O. Shoetan, Alice M. Gillman, Peter N. Horton, Simon J. Coles, Simon E. Woodbury, Ian A. Fallis & Simon J.A. Pope, 2024, RSC Advances, 14(10), 6987-6997
Type: article
Qiang Chen, Amber L. Thompson, Kirsten E. Christensen, Peter N. Horton, Simon J. Coles & Harry L. Anderson, 2023, Journal of the American Chemical Society, 145(21), 11859-11865
Type: article
Nsikak B. Essien, Antal Galvácsi , Csilla Kállay , Youssra Al-Hilaly, Ramón González-Méndez, Geoffrey R. Akien, Graham J. Tizzard, Simon J. Coles, Maria Besora & George E. Kostakis, 2023, Dalton Transactions, 52(13), 4044-4057
Type: article