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Research project

Beyond design and discovery of materials – navigating chemical space for function

Staff

Lead researchers

Professor Graeme Day

Professor of Chemical Modelling
Research interests
  • crystal structure prediction
  • materials discovery
  • computational chemistry
Connect with Graeme

Email: G.M.Day@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

Structure and stability prediction of binary and ternary molecular mixed crystals using ensemble free energies
Anthony Payne, Sarah Catarina Madeira & Graeme M. Day, 2026, Crystal Growth & Design
Type: article
Polar triptycene-based non-metal organic frameworks show enhanced hydrogen adsorption
Megan O’Shaughnessy, Hang Qu, Xue Wang, Jacob B. Holmes, Lyndon Emsley, Joseph Glover, Roohollah Hafizi, Graeme M. Day & Andrew I. Cooper, 2025, Journal of the American Chemical Society, 147(43), 39351-39358
DOI: 10.1021/jacs.5c11317
Type: article
Machine learned potentials by active learning from organic crystal structure prediction landscapes
Patrick Walter Villers Butler, Roohollah Hafizi & Graeme M. Day, 2024, Journal of Physical Chemistry A, 128(5), 945–957
DOI: 10.1021/acs.jpca.3c07129
Type: article