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Research project

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

Staff

Lead researcher

Professor Graeme Day

Professor of Chemical Modelling

Research interests

  • crystal structure prediction
  • materials discovery
  • computational chemistry

Collaborating research institutes, centres and groups

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Research outputs

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
Type: article