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Research project

National Crystallography 2010 renewal

Staff

Other 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

Email: S.J.Coles@soton.ac.uk

Research outputs

FeIII in the high-spin state in dimethylammonium bis[3-ethoxysalicylaldehyde thiosemicarbazonato(2–)-κ3O2,N1,S]ferrate(III)
Robyn E. Powell, Martin R. Lees, Graham J. Tizzard, Simon J. Coles, Qingchun Yuan & Petra J. van Koningsbruggen, 2023, Structural Chemistry, 79, 18-24
DOI: 10.1107/S2053229622011597
Type: article
Complex structures arising from the self-assembly of a simple organic salt
Riccardo Montis, Luca Fusaro, Andrea Falqui, Michael Hursthouse, Nikolay Tumanov, Simon J. Coles, Terry L. Threlfall, Peter Horton, Rachid Sougrat, Anaïs Lafontaine, Gerard Coquerel & A. David Rae, 2021, Nature, 590(7845), 275-278
DOI: 10.1038/s41586-021-03194-y
Type: article