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Research project

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

Research groups:

Computational Systems Chemistry
Lead researcher:

Professor Graeme Day
Research funder:

EPSRC
Status:

Active

Staff

Lead researcher

Professor Graeme Day

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

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, 128(128), 945–957

DOI: 10.1021/acs.jpca.3c07129

Type: article