by Thomas | Oct 6, 2025 | Py-ChemShell
We are delighted to announce the release of Py-ChemShell 2025 (v25.0), the latest release of the Python-based version of ChemShell. Highlights of the 2025 release include efficient microiterative optimisation for large QM/MM systems, a new guided workflow for cluster...
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 | Dec 12, 2023 | Py-ChemShell
We are delighted to announce the release of Py-ChemShell 2023 (v23.0), the latest release of the Python-based version of ChemShell. Highlights of the 2023 release include a general purpose multi-layer subtractive embedding scheme, integration with the Basis Set...
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...
