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 | Aug 3, 2023 | Recruitment
We currently have a vacancy in the Multiscale Materials and Molecular Science group at Daresbury Laboratory for an experienced computational scientist to join the team developing ChemShell. As part of STFC’s CoSeC programme, you will work closely with the Materials...
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...
