Computational Modelling as a Tool in Catalytic Science

A special collection of thematically related manuscripts by UK Catalysis Hub members has been published by the Royal Society in 2023 PCCP Reviews, Phys. Chem. Chem. Phys., 2023, Advance Article. Computational modelling techniques now play a vital role in catalytic science. Atomic and molecular level simulation is used widely and…

Continue reading

Senior Computational Scientist РAccelerator Development, Science and Technology Facilities Council, Didcot

We have an exciting vacancy for a Senior Computational Scientist in the Scientific Computing Department (SCD) to join the team developing modern Materials and Molecular Modelling packages on High Performance Computing (HPC) platforms.  You will focus on the porting to and optimisation of such codes on accelerators, especially GPUs. The work forms part‚Ķ

Continue reading

JMT 2020 Award Winner Announced!!

The UK Catalysis Hub have named Prof. Adrian Mulholland from the University of Bristol as person of outstanding achievement in catalysis for pioneering computational modelling of enzyme-catalysed reactions to reveal catalytic mechanisms and analyse the effects of protein dynamics at the UK Catalysis Hub Winter Conference on the 7th of December‚Ķ

Continue reading