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Research project

Physical Sciences Data Infrastructure Phase 1b

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

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

Other researchers

Professor Jeremy Frey

Professor of Physical Chemistry
Connect with Jeremy

Email: J.G.Frey@soton.ac.uk

Dr Nicola Knight

Coordinator-PSDI
Connect with Nicola

Email: N.Knight@soton.ac.uk

Dr Samantha Pearman-Kanza

Senior Enterprise Fellow (PSDI)
Research interests
  • Semantic Web
  • Linked Data
  • Ontologies
Connect with Samantha

Email: S.Pearman-Kanza@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

Resurrecting second harmonic generation (SHG) case study
Matthew Partridge, Stephen Gow, Jack Doyle, Don Cruickshank, Samantha Pearman-Kanza & Jeremy G. Frey, 2025
DOI: 10.5258/SOTON/PSDI0001
Type: report
Digital research environments
Samantha Kanza, Cerys Willoughby, Nicola Knight, Colin Leonard Bird, Jeremy G. Frey & Simon J. Coles, 2023, Digital Discovery, 2(3), 602-617
DOI: 10.1039/d2dd00121g
Type: article