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Chemistry
Phone:
(023) 8059 9174
Email:
G.M.Day@soton.ac.uk

Professor Graeme M Day BSc, MSc, PhD

Professor of Chemical Modelling

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Professor Graeme Day joined the University of Southampton in 2012. As a member of the Computational Systems Chemistry research group, his research develops and applies methods for predicting the crystal packing of molecules.

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Graeme Day received his BSc in Chemistry, Mathematics and Computing Science from Saint Mary's University, Halifax, Canada, after which he studied for an MSc in Theoretical Chemistry from the University of Oxford and obtained his PhD in 2003 from University College London. He then moved to the University of Cambridge for postdoctoral work and was awarded a Royal Society University Research Fellowship in 2005, which he held in Cambridge until 2012. In 2012 he moved to the University of Southampton as a Reader and was promoted to Professor of Chemical Modelling in 2014.

Graeme's research interests centre on the development and application of computational methods for understanding and predicting the structures and properties of molecular materials. An area of particular interest is crystal structure prediction, and its applications in structure determination, polymorph discovery and the design of materials with targeted properties. These research areas all stem from a fundamental interest in understanding and modelling intermolecular interactions.

Graeme is the author or co-author of over 80 publications, including 5 book chapters. He serves as an editor for the Royal Society of Chemistry’s journal CrystEngComm, is on the steering committee of the UK Materials Chemistry High End Computing Consortium and is a member of the EPSRC peer review college. Graeme was awarded the CCDC Chemical Crystallography Prize for Younger Scientists in 2006 and the Molecular Graphics & Modelling Society, Silver Jubilee Prize in 2008, both for his contributions to crystal structure prediction methodologies.

 

 

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Research interests

Crystal structure prediction
A central theme of our research is the development of computational methods for crystal structure prediction, applying global energy minimisation methods to explore the lattice energy surfaces of organic molecules. One application of these methods is in guiding the discovery of new polymorphs of existing molecules, which can be of particular importance for pharmaceutical molecules. A change in crystal form can lead to changes in materials properties that influence processability and bioavailability.

Structure prediction methods also provide a route to the design of new materials with targeted properties, by assessing the properties of the computer-generated crystal structures of molecules, possibly even in advance of their synthesis.

Our work in this area is a balance of method development and applications to interesting molecules and target properties.

Mechanochemical solid state reactions
We are exploring the use of thermodynamic equilibration in the solid state as a route to high-yield synthesis of target molecules. Our group is developing computational methods to understand and predict the role on crystal packing forces on the equilibrium between reactant and product crystal structures under mechanochemical conditions. This work is being conducted in collaboration with groups in Cambridge and McGill, Canada.

Research Funding
2013-2017: EPSRC, Porous Organic Crystals: From Prediction to Synthesis and Function (£308,960, PI)

2013-2017: European Research Council, RobOT - Robust Organic Tectonics (€2.5m), collaborative grant with Prof. A. I. Cooper (PI), University of Liverpool.

2012-2017: European Research Council, ANGLE - Accelerated design and discovery of novel molecular materials via global lattice energy minimisation (€1.5m, PI).

2012-2015: EPSRC, Directed covalent assembly in the solid state: towards predictable solvent-free synthesis (£828k), collaborative grant with Prof. J. K. M. Sanders (PI), University of Cambridge

2005-2013: Royal Society, Computational predictions of structure and dynamics in molecular crystals (£561k, PI)

Research group(s)

Computational Systems Chemistry

Affiliate research group(s)

Functional Inorganic, Materials and Supramolecular Chemistry

Research project(s)

Day: Computer-guided design and discovery of molecular materials

Key Publication(s)

Article(s)

Book Section(s)

Professor Graeme M Day
Chemistry University of Southampton Highfield Southampton SO17 1BJ

Room Number: 27/2025

Telephone: (023) 8059 9174
Email: G.M.Day@soton.ac.uk


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