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Phone:: (023) 8059 6721
Email:: S.J.Coles@soton.ac.uk

Professor Simon J Coles FRSC, SFHEA

Professor of Structural Chemistry

Related links: ResearcherID; ORCID

Simon Coles is Professor of Structural Chemistry and Director of both the UK National Crystallography Service and the UK Physical Sciences Data-science Service.

Simon obtained his BSc and PhD in structural systematics and molecular modelling at the University of Wales, Cardiff in 1992 and 1997 respectively. He held a Postdoctoral appointment with the Royal Institution, but based at the CCLRC Daresbury Laboratory, where he helped build the highly successful Small Molecule Single Crystal beamline, 9.8. In 1998 Simon moved to Southampton to establish a new laboratory and manage the National Crystallography Service. Simon transferred to Chemistry staff in July 2009, when he took over the role of Director of the National Crystallography Service. During the last 20 years he has been awarded a number of grants in the areas of Structural Chemistry, Information Management, eResearch and eLearning. He also became the Director of the UK Physical Sciences Data-science Service in 2019.

Simon is an author on around 900 papers covering the areas of structural chemistry, support for chemical synthesis and chemical information and is one of the most prolific chemical crystallographers of all time (measured by number of contributions to the Cambridge Structural Database). He has served on many national and international facilities and professional society bodies and currently sits on the Editorial Boards of Crystallography Reviews and Supramolecular Chemistry.

Other University of Southampton sites

National Crystallography Service

Research

Responsibilities

Publications

Teaching

National Facilities

Structural & Digital

Contact

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).

Structures under change – the ‘holistic’ characterisation of thermal, pressure and chemically initiated phase transitions by diffraction, spectroscopic and calorimetric techniques.
Solid-state reactions and gas sorption – in-situ investigation by diffraction and complementary techniques to understand the uptake of gases or how they react with solids.
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.

3) Digital Chemistry

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.

Data Science – developing database technology to empower new data-driven techniques, such as machine learning and artificial intelligence.
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, structure-property relationships, phase transitions, charge density, high pressure crystallography, gas cell crystallography, crystal growth, solid-state energy calculations, CT imaging, data management, informatics, databases, data science, eLearning.

Research group

Characterisation and Analytics

Affiliate research group

Functional Inorganic, Materials and Supramolecular Chemistry

Research project(s)

Facilities

Simon has been heavily involved in the development of MSc programmes, is the Chemistry Library Liaison, serves on the Open Research Group and is the champion for both the Concordat in supporting our post-doctoral and fixed term researchers and Sustainability in Chemistry responsible for driving forward projects to reduce our carbon footprint.

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Key Publications

Articles

Book Chapter

Coles, S. J., Allan, D. R., Beavers, C. M., Teat, S. J., & Holgate, S. J. W. (2020). Leading edge chemical crystallography service provision and its impact on crystallographic data science in the twenty-first century. In Structure and Bonding (pp. 1-72). Springer. https://doi.org/10.1007/430_2020_63

Conferences

Reports

Allam, T., Coles, S. J., Kanza, S. (Ed.), Knight, N. (Ed.), & Hooper, V. (Ed.) (2021). AI3SD Intern Project: Predicting IUPAC names of inorganic compounds with deep learning. (AI3SD-Intern-Series; No. 7). University of Southampton. https://doi.org/10.5258/SOTON/AI3SD0148
Scott, M., Boardman, R. P., Reed, P. A. S., Byatt, D., Stark, I., Cox, S. J., Coles, S. J., Collins, A., Earl, G. P., Jasion, G., Mbuya, T. O., & Soady, K. A. (2016). Introducing research data - fourth edition. University of Southampton. https://eprints.soton.ac.uk/403440/
Whitton, M., Stark, I., White, W., Gutteridge, C., & Coles, S. (2015). Jisc ORCID Pilot at the University of Southampton: summary report. University of Southampton.
Read, D., Coles, S. J., Frey, J. G., & Littlefield, B. T. R. (2012). Investigating the use of Virtual Learning Environments by teachers in schools and colleges. David Read.
Brown, M., White, W., Takeda, K., Coles, S., Carr, L., Earl, G., Frey, J., Hancock, P., & Styles, C. (2011). Institutional data management blueprint final report. University of Southampton.
Lyon, L., Coles, S., Duke, M., Koch, T., & United Kingdom Office for Library and Information Networking (2008). Scaling up: towards a federation of crystallography data repositories. University of Southampton.
Lawrence, B., Pepler, S., Jones, C., Matthews, B., McGarva, G., Coles, S., & Hey, J. (Ed.) (2007). Linking data and publications in the environmental sciences: CLADDIER project workshop, Chilworth, Southampton, UK 15th May 2007. CLADDIER project.
Coles, S. J., Frey, J., DeRoure, D., & Hursthouse, M. (2004). The CrystalGrid Collaboratory Foundation Workshop, Southampton, 13-17 September, 2004: a selection of presentations. University of Southampton, School of Chemistry.

Reviews

Metherall, J. P., Carroll, R. C., Coles, S. J., Hall, M. J., & Probert, M. R. (2023). Advanced crystallisation methods for small organic molecules. Chemical Society Reviews, 52(6), 1995-2010. https://doi.org/10.1039/d2cs00697a
Sanz, S., O'Connor, H. M., Comar, P., Baldansuren, A., Pitak, M. B., Coles, S. J., Weihe, H., Chilton, N. F., McInnes, E. J. L., Lusby, P. J., Piligkos, S., & Brechin, E. K. (2018). Modular [Fe^III ₈M^II ₆]ⁿ⁺ (M^II = Pd, Co, Ni, Cu) coordination cages. Inorganic Chemistry, 57(7), 3500-3506. https://doi.org/10.1021/acs.inorgchem.7b02674

Software

Robinson, J. (Author), Graham, J. (Author), Coles, S. J. (Author), Tizzard, G. J. (Author), & Milsted, S. J. (Author). (2016). National Crystallography Service portal - The next generation. Software, University of Southampton. https://github.com/Southampton-RSG/portal-tng

Simon is a Senior Fellow of the Higher Education Academy and has long been involved in developing MSc programmes in Chemistry. He teaches at a range of undergraduate and postgraduate levels and has served for many years at a national level as Education and Outreach Coordinator for the British Crystallographic Association.

The National Crystallography Service (NCS, www.ncs.ac.uk) and Physical Sciences Data-science Service (PSDS, www.psds.ac.uk) provide centralised facilities for UK researchers at a level that is beyond that achievable in any single institution.

The NCS is amongst the most powerful facilities of its type in the world, driven by a dedicated team of experts employing cutting edge methods and the use of very high-powered laboratory diffractometers or the UK synchrotron, Diamond. It provides data collection and crystal structure analysis for the UK chemistry community, alongside a commercial service for industrial colleagues (link to commercial service here. It also performs projects based on more advanced techniques, such as gas cell, high-pressure, variable temperature and charge density.

The PSDS provides national-level access to highly valued databases across the materials, chemical and physical sciences. In the coming years, it is building infrastructure on top of these databases to drive and support data-driven approaches to scientific discovery. Users will be able to readily perform single unified searches across databases alongside an ever-expanding range of Open Data sources.

Our Crystal Sponge team is world leading in the use of the method to crystallographically characterise molecular structures of uncrystallisable analytes or compounds only produced in minute quantities. We have also had a long had an interest in determining the mechanisms of solid-state reactions and transformations and use a variety of diffraction and physical characterisation methods to do this. Other work focuses on discovering and investigating structure-property relationships, the determination of charge densities and their properties and the use of Quantum Crystallography approaches to better refine and understand crystal structures and their properties.

We regularly collaborate with other disciplines in a number of areas such as macromolecular crystallography, crystal growth and CT imaging and our work can be considered in the following categories:

Crystal Sponges – the soaking of nanolitres of an analyte, or uncrystallisable material, into a host in order to crystallographically characterise its molecular structure.
Structures under change – the ‘holistic’ characterisation of thermal, pressure and chemically initiated phase transitions by diffraction, spectroscopic and calorimetric techniques.
Solid-state reactions and gas sorption – in-situ investigation by diffraction and complementary techniques to understand the uptake of gases or how they react with solids.
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.
Quantum Crystallography – 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.

Our work in this Digital Chemistry 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 has led us to collaborate with computer scientists, information specialists, librarians, engineers and archeologists and can be summarised as:

Data Science – developing database technology to empower new data-driven techniques, such as machine learning and artificial intelligence.
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.

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

Room Number : 30/2047

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