Research project

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

Research groups:

Computational Systems Chemistry
Lead researchers:

Professor Graeme Day
Research funder:

EPSRC
Status:

Active

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

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