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Professor Graeme M Day BSc, MSc, PhD, FRSC

Professor of Chemical Modelling

Professor Graeme M Day
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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 computational methods for materials discovery and prediction of the crystal structures.

I’m excited by the promise of predictive computational methods for transforming the way that we discover new materials.

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.

His research concerns the development of computational methods for modelling the organic molecular solid state. A key focus of this work is the prediction of crystal structures from first principles; his research group applies these methods in a range of applications, including pharmaceutical solid form screening, NMR crystallography and computer-guided discovery of functional materials.

Graeme is the author or co-author of over 125 publications, including 5 book chapters. He serves on the advisory board for the Royal Society of Chemistry’s journal Molecular Systems Design and Engineering, 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.  His current research is funded by the Engineering and Physical Sciences Research Council (EPSRC), the European Research Council (ERC) and a range of industrial collaborations. He leads the ERC Synergy Grant ADAM – Autonomous Discovery of Advanced Materials, which started in 2020, combining predictive computational methods, automation of materials discovery and robotics.

BSc, Chemistry, Mathematics and Computing Science, Saint Mary's University, Halifax, Canada, 1996

MSc, Theoretical Chemistry, University of Oxford, 1997

PhD, University College London, 2003 

Research interests

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. In this area, we are working on integration of predictive computational methods with automation in the lab for autonomous discovery of materials.

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

Research Funding

2020-2026: European Research Council Synergy grant, ADAM – Autonomous Discovery of Advanced Materials (€10m, PI).

2018-2021: EPSRC, A Supramolecular Gel Phase Crystallisation Strategy (£279,757, PI)

2018-2020: EPSRC, Active Learning for Computational Polymorph Landscape Analysis (£251,033, PI)

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

Computational Systems Chemistry

Affiliate research groups

Functional Inorganic, Materials and Supramolecular Chemistry, ERC Synergy Grant ADAM: Autonomous Discovery of Advanced Materials

Research project(s)

Day: Computer-guided design and discovery of molecular materials

Advisory board member for Molecular Systems Design & Engineering

Steering group for the EPSRC HEC Materials Chemistry Consortium

PhD Supervision

Chi Cheng, Shiyue Yang, Victor Do Nascimento, Joshua Dickman, Joe Arnold, Rebecca Clements, James Bramley

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Key Publications

    Module co-ordinator, CHEM2013

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

    Room Number : 29/3023

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