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Research project

Leverhulme Research Centre for Function Materials Design

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

An adapted similarity kernel and generalized convex hull for molecular crystal structure prediction
Jennifer Martin, Michele Ceriotti & Graeme M. Day, 2025, Crystal Growth & Design, 25(21), 9461–9474
DOI: 10.1021/acs.cgd.5c01220
Type: article
Machine learning methods for analysis of organic molecular crystal structure prediction landscapes
2025
Type: thesis