View all research projects
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: LaTeX in Overleaf
Nicola Knight, Samantha Kanza, Jeremy G. Frey & Victoria Hooper, 2021
DOI: 10.5258/SOTON/P0123
Type: conference
AI3SD Video: Setup, environments, installing packages, intro to Jupyter
Samuel Munday, Samantha Kanza, Jeremy G. Frey & Nicola Knight, 2021
DOI: 10.5258/SOTON/P0116
Type: conference
AI3SD Video: Using RDKit
Samuel Munday, Samantha Kanza, Nicola Knight & Jeremy G. Frey, 2021
DOI: 10.5258/SOTON/P0117
Type: conference
AI3SD Video: Collaborative Data Management
Samantha Kanza, Nicola Knight & Jeremy G. Frey, 2021
DOI: 10.5258/SOTON/P0115
Type: conference
AI3SD Video: Referencing & Using Reference Managers
Nicola Knight, Samantha Kanza & Jeremy G. Frey, 2021
DOI: 10.5258/SOTON/P0114
Type: conference
AI3SD Video: All’s Fair in love and data management
Isobel Stark, Nicola Knight, Samantha Kanza & Jeremy G. Frey, 2021
DOI: 10.5258/SOTON/P0113
Type: conference
Failed it to Nailed It! Getting Data Sharing Right: Event 2 Report - Data Standards
Samantha Kanza, Nicola Knight, Jeremy G. Frey & Victoria Hooper, 2020
DOI: 10.5258/SOTON/P0033
Type: report