Computational Chemistry Group




Developing materials modelling methodology into internationally-leading simulation products to support UK's academia and industry.

​​We blend our cutting edge expertise in materials modelling methodologies (from ab initio through molecular to mesoscale) and HPC software engineering skills into internationally-leading simulation products and research projects.  We support the UK academic community via stewardship to CCP5, MCC, UKCOMES and CCP-BioSim and provide expert assistance to UK industry via the STFC Hartree Centre.  Click on a person to find out more!​


Computational Chemistry Group


  • Profile image. An orange silhouette is in the centre surrounded by a light blue circle.
  • Andrey Brukhno
  • Silvia Chiacchiera
  • Andrew Duff
  • Alin Elena
  • Dawn Geatches
  • Martin Horsch
  • Thomas Keal
  • You Lu
  • John Purton
  • Michael Seaton
  • Dr. Kakali Sen
  • Vlad Sokhan
  • Ilian Todorov
  • Chin Yong