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...
by RIG Admin | Dec 23, 2021 | Py-ChemShell
We are delighted to announce the release of Py-ChemShell 2021 (v21.0), the third beta release of the Python-based version of ChemShell. Py-ChemShell 2021 introduces biomolecular modelling functionality into Py-ChemShell, with a new guided workflow for protein setup,...
by RIG Admin | Jul 3, 2020 | Py-ChemShell
We are delighted to announce the release of Py-ChemShell 2020 (v20.0), the second beta release of the Python-based version of ChemShell. Py-ChemShell 2020 includes improved cluster cutting functionality, an interface to FHI-aims, improved wavefunction guesses for...
