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...
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...
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...
