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Research project

EP/C007271/1 The Crystal Grid Network


Lead researcher

Professor Jeremy Frey

Professor of Physical Chemistry
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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, & Physical Sciences Data-science Service (PSDS, 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).
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Research outputs

Jeremy Frey, 2008, International Journal of Digital Curation, 3(1)
Type: article
Jeremy Frey, David De Roure, Kieron Taylor, Jonathan Essex, Hugo Mills & Ed Zaluska, 2006
Type: conference
Simon J. Coles, Jeremy G. Frey, Michael B. Hursthouse, Mark E. Light, Andrew J. Milsted, Leslie A. Carr, David De Roure, Christopher J. Gutteridge, Hugo R. Mills, Ken E. Meacham, Michael Surridge, Elizabeth Lyon, Rachel Heery, Monica Duke & Michael Day, 2006, Journal of Chemical Information and Modeling, 46(3), 1006-1016
Type: article
S. Coles, Jeremy G. Frey, Sam Peppe, Mike Hursthouse, Mark Light, Mike Surridge, Ken Meacham, Hugo Mills, Dave De Roure, Graham Smith & Ed Zaluska, 2005
Type: conference