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For businesses to remain competitive they must move away from ad-hoc, labour intensive and expensive approaches towards a more robust and adaptive computer-aided paradigm. Our Chemistry and Materials programme brings together STFC’s expertise in atomistic and mesoscale modelling with IBM’s artificial intelligence (AI) technologies to transform chemical and materials product design. This will boost efficiency in dev​​elopment of new products, especially for high value manufacturing​ supply chains.​

Our Chemistry digital assets will:

  • Reduce time to market
  • Provide an adaptive response to supply chain variability
  • Enable development for sustainability
  • Accelerate R&D processes​ 

Digital assets

​The IROR Chemistry and Materials programme at Hartree Centre is focused on developing an integrated data analytics, modelling, and simulation capability able to address a broad variety of chemical and materials problems with world-class scale and accuracy.​



Rick Anderson, David Bray, Ardita Shkurti, Sebastian Metz, Michael Seaton, Annalaura Del Regno, Michael Johnston, Alex Harrison, Breandan O Conchuir, James McDonagh​