by Thomas | Sep 5, 2023 | Research highlights
Shayantan Chaudhuri, University of Warwick Recent experiments have shown that electrodeposition can lead to the creation of stable small nanoclusters and even single gold adatoms on polycrystalline boron-doped diamond (BDD) surfaces. Here, we used hybrid quantum...
by Thomas | Aug 23, 2023 | Py-ChemShell, Research highlights
Our recent Perspective article on QM/MM modelling of catalytic systems using ChemShell has been featured on the front cover of the 7th September issue of the Royal Society of Chemistry’s journal PCCP! Citation: Y. Lu, K. Sen, C. Yong, D. S. D. Gunn, J. A....
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 | 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...
