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ChemShell @chemshell.bsky.social · 14/05/2026

A reminder of our introductory QM/MM training course on 4th June. If you'd like to attend please register by Thursday 21st May.

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ChemShell @chemshell.bsky.social · 20/04/2026

The ChemShell team will be running a one day training workshop on QM/MM simulations for biomolecules on Thursday 4th June at Daresbury Laboratory, sponsored by CCPBioSim. For more information and to register, please visit: www.ccpbiosim.ac.uk/chemshell2026 #compchem #ChemSky

ccpbiosim.ac.uk

ChemShell for Biomolecular Simulations

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Reposted by ChemShell

Mike Hough @mikehough.bsky.social · 25/02/2026

An exciting PhD studentship available between the U. of Manchester (Sam Lay) and Diamond Light Source -an opportunity to work with experimental time-resolved structural biology and state-of-the-art computational simulations to gain a deep understandingf enzymes. www.findaphd.com/phds/project...

findaphd.com

Understanding heme enzyme mechanism using dynamic, time resolved crystallography and QM/MM simulations at The University of Manchester on FindAPhD.com

PhD Project - Understanding heme enzyme mechanism using dynamic, time resolved crystallography and QM/MM simulations at The University of Manchester, listed on FindAPhD.com

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Reposted by ChemShell

Volker Blum @aimsduke.bsky.social · 05/02/2026

Very excited that the Electronic Structure Library workshop next week is happening in Zaragoza: esl.cecam.org/en/events/es... Shared libraries and tools are a critical piece of the Electronic Structure ecosystem ( #compchemsky ). It's great to see this area push forward.

esl.cecam.org

ESL Workshop 11: Connecting Library Developers and Technologies :: The Electronic Structure Library

February 9-11, 2026, Zaragoza, Spain Registration | Program | Program (Alternate) | Participants | Venue WARNING: Some of us have received a very well crafted email asking to make a hotel reservation ...

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ChemShell @chemshell.bsky.social · 07/10/2025

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...

chemshell.org

Py-ChemShell 2025 released - ChemShell

We are delighted to announce the release of Py-ChemShell 2025 (v25.0), the latest release of the Python-based version of ChemShell.

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ChemShell @chemshell.bsky.social · 07/10/2025

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

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ChemShell @chemshell.bsky.social · 24/09/2025

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...

chemshell.org

Identifying an unusual structural feature in a cytochrome P460 enzyme - ChemShell

Structural and computational studies indicate the presence of a haem-lysine double crosslink in Methylococcus capsulatus cytochrome P460.

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ChemShell @chemshell.bsky.social · 22/09/2025

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...

chemshell.org

Surface-driven electron localisation and defect heterogeneity in ceria - ChemShell

Multiscale calculations and experiment provide insight into the defect chemistry of ceria.

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Reposted by ChemShell

UK Catalysis Hub @ukcatalysishub.bsky.social · 03/03/2025

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 1/2

PhD student in UK Catalysis Hub laboratory. © Research Complex at Harwell. Photographer: David Fisher.

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ChemShell @chemshell.bsky.social · 25/11/2024

Hi Marwin, thanks for compiling this and could you add our account too please?

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ChemShell @chemshell.bsky.social · 18/11/2024

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

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Reposted by ChemShell

Marc van der Kamp @marcvanderkamp.bsky.social · 13/11/2024

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

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