by Thomas | Mar 25, 2026 | Events, Py-ChemShell
The ChemShell team at STFC Daresbury Laboratory will be running a one day training workshop on QM/MM simulations for biomolecules on Thursday 4th June. This workshop will cover the principles of QM/MM modelling and hands-on ChemShell tutorials for biomolecular...
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 | 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 | 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...
