by Thomas | Sep 21, 2025 | Research highlights
Kakali Sen, STFC Scientific Computing Cytochromes P460 oxidise hydroxylamine within the nitrogen cycle and contain as their active site an unusual catalytic c-type haem where the porphyrin is crosslinked to the protein via a lysine residue in addition to the canonical...
by Thomas | Sep 9, 2025 | Research highlights
Xingfan Zhang, University College London The exceptional performance of ceria (CeO2) in catalysis and energy conversion is fundamentally governed by the presence of defects in the material, particularly oxygen vacancies. The formation of each oxygen vacancy (VO) is...
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...
