Py-ChemShell is suitable for production calculations on all types of chemical systems and we recommend that new ChemShell users use the Python-based version.

The code is open source and can be downloaded free of charge from our website. For more info see: chemshell.org/py-chemshell...

We're pleased to announce the release of Py-ChemShell 2025 🍾

Highlights in v25.0 include microiterative QM/MM optimisation for large systems, new cluster cutting workflows, new and improved interfaces to Psi4, ORCA, Gaussian and PySCF, and improved HPC performance. #chemsky #compchemsky

A collaboration with @scihans.bsky.social , @mikehough.bsky.social , @adrianmulholla1.bsky.social , and many others not yet on Bluesky!

High resolution structural biology approaches and ChemShell QM/MM simulations reveal an unusual structural feature in a cytochrome P460 enzyme, in research published in @chemicalscience.rsc.org

For more details: chemshell.org/mcp460-doubl...

QM/MM calculations in ChemShell provide insight into the chemistry of ceria, an important material for catalysis and energy conversion, in research published in @jacs.acspublications.org by @xingfan-zhang.bsky.social et al.

For more details see: chemshell.org/ceria-surfac...

We are set to launch our third phase, with an investment of £12.5m over 7 years from the Engineering and Physical Sciences Research Council (EPSRC)@ukri.org and £7m committed from other partners, to prioritise and accelerate research into #NetZero and #sustainablechemistry- tinyurl.com/CatHubIII
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Hi Marwin, thanks for compiling this and could you add our account too please?

We are taking ChemShell training to South Africa in December as part of the CHPC National Conference 2024.

Join the Materials Modelling workshop on 1st Dec for an introduction to QM/MM modelling, together with classical and DFT sessions.

Details and to register: chpcconf.co.za

Interested in multiscale #compchem methods and applications?

Check out
www.ccpbiosim.ac.uk/multiscale2025

For conference details/speakers.

From March 31 to April 2, in Manchester, UK.

Registration deadline: February 3rd