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 Computational Systems Chemistry Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems. Digital and Data-Driven Methods We make leading contributions in wide-ranging applications that connect to other important themes in the School of Chemistry and Chemical Engineering, such as materials, catalysis, and health. Research outputs Patrick Walter Villers Butler, Roohollah Hafizi & Graeme M. Day, 2024, Journal of Physical Chemistry A, 128(5), 945–957 DOI: Type: article