Hartree Centre


A venture by the Science & Technology Facilities Council and IBM allows the chemistry-using industries to solve business challenges through leveraging High Performance Computing (HPC), visualisation and ‘big data’ technology platforms to model, simulate and predict which high fidelity and speed.

Benefits include:

  • Sharper innovation and improved global competitiveness
  • Lower research and development costs
  • Shorter time to  market

Capabilities include:

Materials Science & Computational Chemistry

Model, simulate and predict the structure of materials in order to develop new materials which can result in new technologies, for example

  • Formulate products using mesoscale modelling and design technologies for property prediction and control
  • Catalyst technology modelled at the atomistic scale for optimised fuel cell performance
  • Packaging material innovations for greener products
  • Oil extraction process enhanced through multi-scale modelling of complex fluids
  • Innovations in nanoelectronics through a deeper understanding of atomistic behaviour at material interfaces

Service offerings:

Collaborative R&D

Outcome focused projects

“Help me make a better…..”

Software & Algorithms

New software applications for HPC or Big Data

New Algorithms

Optimisation of existing codes for new platforms / architectures

Training & Skills

Logical course curriculum to broaden and deepen adoption and application of Modeling & Simulation

Platform as a Service

Timeshare use of Hartree assets

Predominantly self service

Primary cost element is machine asset time

May or may not include Hartree owned software assets

May include some separately costed Hartree staff effort

Primary focus sectors include:

Materials & Chemistry


Nuclear Science



Life Sciences



The University of Southampton has been welcomed as the sixth academic partner of the Knowledge Centre for Materials Chemistry (KCMC), a centre of expertise that brings together leading-edge academic research facilities, knowledge and expertise in applied materials chemistry. Southampton joins the KCMC’s founder institutions Manchester, Liverpool and Bolton universities, and recent member University of Bristol, together…

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KCMC is part of the Knowledge Transfer Network (KTN). KTN is the UK's innovation network. KTN links new ideas and opportunities with expertise, markets and finance through its network of businesses, universities, funders and investors. ktn-uk.org