Applications › Electronic structure, catalysis and functional materials
Applications · Chemistry & materials
Electronic structure, catalysis and functional materials
Simulation of molecular and material systems, from first principles, for drug discovery and for the design of functional materials.
The problem
Chemistry is the application where quantum computation has the clearest long-term case, because the thing being simulated is itself quantum mechanical. But the near-term work is overwhelmingly classical simulation done well: density functional theory, electronic structure calculation, molecular dynamics — run at scale, and pointed at questions an experimentalist actually has.
The Computational Simulation and Modelling Laboratory works on medicinal chemistry and quantum simulations; separate work covers catalysis, thin films and energy materials.
Density functional theory and first-principles electronic structure calculation; molecular dynamics; quantum simulation methods for strongly correlated systems; and, increasingly, machine-learned surrogate models trained on simulation output to make screening tractable.
This is largely the classical baseline, done properly. Where quantum hardware enters is in strongly correlated systems that DFT approximates badly — and there the honest position is that current devices are not yet competitive at useful scale.
Active and productive. A steady output of peer-reviewed results in catalysis, semiconductors, ferroelectrics and energy materials.
Drug candidate screening; catalyst design; semiconductor and ferroelectric materials; battery and energy-storage materials.
A well-posed chemical question, compute allocation, and — for anything heading towards an experiment — an experimental partner. We are more useful early in a design cycle than as a validation service at the end of one.
Evidence
- “DFT insights into crystal plane effects of molybdenum phosphide (MoP) on the catalytic performance in deoxygenation of palmitic acid.” Catalysis Science & Technology 14, 190–201 (2024). doi
- “MoS₂/Mayenite electride hybrid as a cathode host for suppressing polysulfide shuttling and promoting kinetics in lithium–sulfur batteries.” ACS Applied Materials & Interfaces 16, 37994–38005 (2024). doi
- “Controllable terahertz intersubband absorptions in ZnO/(Sb,N) co-doped ZnO quantum wells: first-principles study.” Journal of Physics and Chemistry of Solids 185, 111765 (2024). doi
Talk to us about this
Materials and pharmaceutical groups looking for a computational partner should write to the centre with the question, not the method — choosing the method is our part.
Last updated 14 September 2026.