Thomas, Author at ChemShell

Multiscale QM/MM modelling of catalytic systems with ChemShell

by Thomas | May 3, 2023 | Py-ChemShell, Research highlights

As part of a special issue in PCCP on Computational Modelling as a Tool in Catalytic Science, we have contributed a Perspective on QM/MM modelling of catalytic systems using ChemShell. This review includes a comprehensive survey of recent ChemShell QM/MM applications...

PhD studentship on high temperature superconductivity [closed]

by Thomas | Mar 8, 2023 | Recruitment

A PhD position is available at University College London, supervised by Prof. Richard Catlow and Prof. Thomas Keal (co-supervisor, STFC Scientific Computing) for a project to study the electronic structure of high temperature superconductors using ChemShell. The...

Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over Cu-CHA zeolite

by Thomas | Feb 14, 2023 | Research highlights

Jamal Abdul Nasir, University College London The copper-exchanged zeolite Cu-CHA has received considerable attention in recent years, owing to its application in the selective catalytic reduction (SCR) of NOx species. We have studied the NH3-SCR reaction mechanism on...

QM/MM calculations assist the development of a robust shell-model interatomic potential for CeO2

by Thomas | Feb 13, 2023 | Research highlights

Xingfan Zhang, University College London Polarisable shell-model potentials are widely used for modelling charged defects in solids. However, at the pure molecular mechanics (MM) level of theory, the calculated defect energetics may not satisfy the requirement of...