Molecular
Modeling

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Our research thrust in Molecular Modelling focuses on the development and application of new approaches to Computational Nanocatalyst Design and ab initio Characterisation of Catalytic Processes.

Our efforts in ab initio Characterisation of Catalytic Processes is led by Associate Professor Chun Zhang, whose team focuses on developing and improving the widely used Density Functional Theory to model non-equilibrium cases, so that important non-equilibrium phenomena in catalysis can be accurately accounted for. Research in this thrust is also bolstered by Monte Carlo experiments by Professor Sir Anthony K. Cheetham and Assistant Professor Pieremanuele Canepa. Our Computational Nanocatalyst Design team is led by Assistant Professor Sergey Kozlov and explores the role of nanostructuring on the catalytic activity and proposes strategies on how to increase the activity of a catalyst by controlling its nanoscale features.

Professors from our other research thrusts provide crucial experimental data, used to benchmark against our theoretical results for better characterisation of catalytic processes. Our goal is to improve the selectivity and efficiency of CO₂ conversion to fuel, by maximising both the atom utilisation and the intrinsic activity. Molecular Modeling and Systems Engineering compliments and streamlines our decision-making in materials design.