by Thomas | Aug 3, 2023 | Recruitment
We currently have a vacancy in the Multiscale Materials and Molecular Science group at Daresbury Laboratory for an experienced computational scientist to join the team developing ChemShell. As part of STFC’s CoSeC programme, you will work closely with the Materials...
by Thomas | Jun 19, 2023 | Py-ChemShell, Research highlights
Jingcheng Guan, University College London For better interpretation of experimental vibrational spectra, we reported our recent development and implementation of computational infrared and Raman facilities in the ChemShell computational chemistry environment, using a...
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...
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...
