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Dr Simon J Coles 

Associate Professor and Director, UK National Crystallography Service

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Dr Simon J Coles is Associate Professor and Director, UK National Crystallography Service within Chemistry at the University of Southampton.



Simon Coles obtained his BSc and PhD at the University of Wales, Cardiff in 1992 and 1997 respectively. Simon's PhD was in structural systematics and molecular modelling, which he undertook whilst working part-time for the National Crystallography Service, both under the supervision of Professor Mike Hursthouse. On completion of his thesis he moved to a PDRA appointment with the Royal Institution, but based at the CCLRC Daresbury Laboratory, where he worked with a collaborative team to build the highly successful Small Molecule Single Crystal beamline, 9.8. In 1998 Simon again joined forces with Mike Hursthouse when he moved to Southampton to establish a new laboratory and manage the National Crystallography Service. Simon transferred to Chemistry staff in July 2009 and took over the role of Director of the National Crystallography Service and became an Associate Professor in 2012.

In addition to directing the National Crystallography Service and maintaining a cutting edge facility for all UK academia, Simon has diverse research interests in and is truly multidisciplinary. Structural Chemistry research interests include the study of solid-state reactions and transformations, structural systematics, the determination of charge density distributions and their application to reactivity and solid state behaviour, discovering and investigating structure-property relationships and crystal growth. Further structural science research is built on collaborations with the areas of macromolecular crystallography (Biology), SHG laser spectroscopy (Physics), CT Imaging (Engineering) and 3D Inkjet Printing (Engineering). In addition over the last decade Simon has been awarded a number of grants in the areas of Information Management, eResearch and eLearning.

Simon is an author on over 600 papers covering the areas structural chemistry, support for chemical synthesis and chemical information. He has served on a number British Crystallography Association committee positions including Chair of the Young Crystallographer Group and Chair of the Chemical Crystallography Group - he is currently the Education and Outreach Coordinator serving on Council. He serves on the Editorial Boards of Crystallography Reviews, Chemistry Central (Section Editor), Supramolecular Chemistry and International Journal of Digital Curation journals as well as participating on a number of peer-review committees for research councils (JISC, EPSRC and the Australian Research Council) and Central Facilities (Diamond Light Source, ISIS and ALS). Simon contributes to the steering groups of the Digital Economy and Computationally Intensive Imaging USRGs, Diamond Light Source, the EU eInfrastructure Policy Forum and a number of JISC projects and programmes.

Simon is the Director of an MSc programme in Instrumental Analytical Chemistry and is also the academic champion for Sustainability in Chemistry and is driving forward a number of projects to reduce our carbon footprint.




Research interests

The work we do is highly collaborative and multidisciplinary and we have wide-ranging interests that go way beyond conventional crystallographic research, however our work can broadly be split into three overlapping themes:

1) National Crystallography Service (

This national centre provides data collection and crystal structure analysis for the UK chemistry community. This involves a dedicated expert team employing cutting edge techniques and the use of very high-powered laboratory diffractometers or the UK synchrotron, Diamond.

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).

3) eResearch

Our work in this area is based around data management and the structuring of chemical data and information at the point of its creation. Data in this form are then used in informatics, authoring, discussion and publication-based activities. We are also involved in policy formation, infrastructure design and implementation. This work also impacts on eLearning and we are involved projects concerning the digital education environment. This work is funded through a variety of sources (mainly JISC and Microsoft) and has led us to work with computer scientists, information specialists, librarians, engineers and archeologists.

Structural Chemistry Research

• Structures under change – the ‘holistic’ characterisation of thermally and chemically initiated phase transitions by diffraction, spectroscopic and calorimetric techniques.
• Structural polymorphism, systematics and similarity – the structural and physical property characterisation of large families of related compounds (typically ranging from 10-100) in order to gain insight into the phenomenon of structural similarity.
• Solid-state energy calculations – much of our experimental structural work is complemented and enhanced by a whole range of energy calculations on families, polymorphs and intermediates in crystal structures.
• Charge density determination – systematic studies of homologous series of compounds to probe the electronic effect on inter- and intra- molecular bond formation and strength.
• Crystallisation - systematic, high-throughput screening of crystallisation space and in-situ monitoring of crystal growth processes.
• Macromolecular crystallography – the overlap between small and macromolecular crystallography: how both techniques can complement each other experimentally and in structure refinement, particularly with relevance to ‘small macromolecules’.
• In-situ process monitoring – the application of diffraction, spectroscopic, imaging and laser techniques to monitoring processes in real time or without disturbance in-situ.


• Chemical Informatics – a knowledge-driven approach to the statistical analysis of the structure and properties of compound libraries.
• Data management and publication - the application of semantic web approaches to enhancing the process of experimental characterisation, management of the arising data and also to making that data available in a richly self-describing form so that it may be automatically understood and processed.
• Electronic Laboratory Notebooks – developing novel systems for recording, collaborating and disseminating the results and conditions of the entire experimental process.
• eLearning – using novel technologies to enhance and enable teaching and learning at any level from school children through undergraduates to researchers.
• Outreach - development of novel approaches to introduce and explain chemical and structural science to the general public.

Research keywords

X-Ray diffraction, single crystal structure determination, structural chemistry, macromolecular crystallography, structure-property relationships, phase transitions, charge density, crystal growth, solid-state energy calculations, CT imaging, remote instrument monitoring, eScience, data management, informatics, eLearning.

Research group(s)

Characterisation and Analytics

Affiliate research group(s)

Functional Inorganic, Materials and Supramolecular Chemistry

Research project(s)


Key Publication(s)


Book Section(s)

  • A semantic eScience platform for chemistry - Borkum, Mark, Lagoze, Carl, Frey, Jeremy and Coles, Simon. In 2010 IEEE Sixth International Conference on e-Science
    At event:
    IEEE e-Science Conference
    Published by:
    Piscataway, United States
    Page Range:
  • Grid-Enabling an Existing Instument-Based National Service - Coles, S, Frey, Jeremy G., Peppe, Sam, Hursthouse, Mike, Light, Mark, Surridge, Mike, Meacham, Ken, Mills, Hugo, De Roure, Dave, Smith, Graham and Zaluska, Ed. In Proceedings e-Science and Grid Computing 2005 - Stockinger, Heinz, Buyya, Rajkumar and Perrott, Ron (eds.)
    At event:
    Workshop on Scientific Instrments and Sensors on the Grid, e-Science and Grid Computing
    Published by:
    e-Science and Grid Computing
    1st, (1)
    Page Range:
  • eBank UK: linking research data, scholarly communication and learning - Lyon, Liz, Heery, Rachel, Duke, Monica, Coles, Simon J., Frey, Jeremy G., Hursthouse, Michael B., Carr, Leslie A. and Gutteridge, Christopher J.. In eScience All Hands Meeting
    At event:
    All Hands Meeting 2004
    Published by:
    Swindon, UK
  • Grid/Web enhancements to the National Crystallographic Service: experiences with an interactive e-Science demonstrator - Coles, S.J., Frey, J.G., Hursthouse, M.B., Light, M.E., Surridge, M., Meacham, K.E., Marvin, D.J., De Roure, D.C. and Mills, H. R.. In Euroweb 2002 - the Web and the GRID: from e-Science to e-Business , Oxford, UK, 17-18 December 2002 - Hopgood, F.R.A., Matthews, B. and Wilson, M.D. (eds.)
    Published by:
    Swindon, UK
    Electronic Workshops in Computing




Dr Simon J Coles
Chemistry University of Southampton Highfield Southampton SO17 1BJ

Room Number: 30/3043

Telephone: (023) 8059 6721
Facsimile: (023) 8059 6723

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