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Research project

UK Physical Sciences Database Service National Research Facility

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

Collaborating research institutes, centres and groups

Research outputs

AI3SD Video: Giving your Open Data the best chance to realise its potential
Christopher Gutteridge, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0065
Type: conference
AI3SD Video: Linked Data – Examples and Heuristics
Terhi Nurmikko-Fuller , Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0066
Type: conference
AI3SD Video: Love notes to the future: the importance of metadata
Isobel Stark, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0067
Type: conference
AI3SD Video: Digitising your Chemistry for Recordability, Shareabilty and Reproducibility
Mark Warne, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0069
Type: conference
AI3SD Video: Pitfalls and Gotcha’s with bioactivity data
John Overington, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0068
Type: conference
Failed it to Nailed It! Getting Data Sharing Right: Event 3 Report - Responsible Data Management
Samantha Kanza, Nicola Knight & Jeremy G. Frey, 2020
DOI: 10.5258/SOTON/P0034
Type: report
Spectroscopic and theoretical investigation of color tuning in deep-red luminescent iridium(III) complexes
Thomas M. Stonelake, Kaitlin A. Philips, Haleema Y. Otaif, Zachary C. Edwardson, Peter Horton, Simon J. Coles, Joseph M. Beames & Simon J.A. Pope, 2020, Inorganic Chemistry, 59(4), 2266-2277
DOI: 10.1021/acs.inorgchem.9b02991
Type: article