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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: Data publication – a personal tale
Sarah Callaghan, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0062
Type: conference
AI3SD Video: Publishing and Citing Data in Practice
Jez Cope, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0063
Type: conference
AI3SD Video: Data legislation, personal and non-personal data, ethical issues and protecting your IP rights
Michele Voznik, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0060
Type: conference
AI3SD Video: Ethical data management – balancing individual privacy and public benefit
Zosia Beckles, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0059
Type: conference
AI3SD Video: Practical Ethics for Data Science and Algorithm Design
Tessa Darbyshire, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0061
Type: conference
Failed it to nailed it! Getting data sharing right: Event 1 report - dealing with data: tips and tricks
Samantha Kanza, Nicola Knight, Jeremy G. Frey & Victoria Hooper, 2020
DOI: 10.5258/SOTON/P0032
Type: report
AI3SD Video: Data Generation, Data Standards and Metadata Capture in Drug Discovery
Martin Immanuel-Bittner, Samantha Kanza, Jeremy G. Frey, Victoria Hooper & Nicola Knight, 2020
DOI: 10.5258/SOTON/P0064
Type: conference