ChemShell

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, along with classical and DFT modelling. Details and to register: chpcconf.co.za

Registration is open for the 6th Manchester Multiscale Conference! Manchester, UK 31 Mar-2 Apr 2025. Check out the speaker list and registration link at: ccpbiosim.ac.uk/multiscale2025 Abstract deadline: 3 Feb 2025 Register by 1 Mar 2025 #Multiscale2025 @CCP5UK @cecamEvents

Registration is now open for the Training Week in Sheffield 2-6 September 2024. Register by 2 August! ccpbiosim.ac.uk/training2024 #CompBio @chemshproject @mdanalysis @openmm_toolkit

We would like to encourage both new users and ChemShell experts to try out the new features and send us feedback. If you're familiar with Tcl-ChemShell calculations using TURBOMOLE, we're especially keen to hear what you think. For more info see: chemshell.org/py-chemshell-2…

We are delighted to bring you an early Christmas present: the release of Py-ChemShell 2023 🥳 Highlights of v23.0 include a general purpose n-layer subtractive embedding scheme, improved handling of complex biomolecular forcefields, and interfaces to TURBOMOLE, CASTEP and PySCF.

Deadline extended: if you'd like to join the team working on QM/MM methods development in ChemShell, you have until Monday 18th September to apply. Don't miss out!

ChemShell calculations by @CShy97, @a_logsdail and @reinimau have been used to investigate the adsorption of gold atoms on diamond surfaces, showing the potential for QM/MM methods to inform the design of new electrocatalytic materials. More details: chemshell.org/gold-atoms-dia…

A reminder that applications for this position are accepted until Friday 8th September - act quickly if you are interested!

Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides (Alexey A. Sokol and co-workers) @Xingfan13 @UCLChemistry @chemshproject #openaccess onlinelibrary.wiley.com/doi/10.1002/an…

You can read the review here: pubs.rsc.org/en/content/art…

Our recent ChemShell catalysis Perspective has been featured on the front cover of the 7th September issue of @PCCP 🥳 pubs.rsc.org/en/journals/jo…

Very proud and happy to see my second first-author paper published in @JPhysChem C! Many thanks to my co-authors @a_logsdail and supervisor @reinimau, as well as all the @compsurfchem members and the @chemshproject team for their support! pubs.acs.org/doi/10.1021/ac…

🚨 An open ended position is available to join the group developing ChemShell at Daresbury Laboratory 🚨 For more details visit: chemshell.org/chemshell-vaca…

New methods in ChemShell enable the calculation of QM/MM IR and Raman spectroscopic signatures for molecular and materials systems. Read more: chemshell.org/qmmm-ir-raman/ #ChemShellHighlights

We are now accepting applications for the 2023 CoSeC Impact Award. Open to Masters or PhD students, and early career researchers (in academia, industry or other) with up to 5 years post doctoral experience. The deadline for applications is 21 July ⬇️⬇️⬇️ cvent.me/93BMZL

Our @PCCP Perspective on QM/MM simulations of catalytic systems with ChemShell is out! 🥳 Featuring an overview of all the latest software developments and a comprehensive survey of recent ChemShell applications work. Free to read at: pubs.rsc.org/en/content/art…

On Thursday 27th April, 2pm-5pm, @tyc_london are hosting an inaugural lecture and symposium at @UCLChemistry with several ChemShell-related talks. Speakers: Michael Buehl, Kakali Sen, Xingfan Zhang, Keith Butler and Thomas Keal. More details: thomasyoungcentre.org/event/tyc-inau…

On Tuesday 25th April at 1pm (UK time), You Lu from STFC will host an online MMM Hub Software Spotlight seminar showcasing the capabilities of ChemShell. For more details see: thomasyoungcentre.org/event/mmm-hub-… via @tyc_london

🚨 A PhD studentship starting Oct 2023 is available at University College London for a project to study the electronic structure of high temperature superconductors using ChemShell. More details: chemshell.org/phd-supercondu…

Last chance to register for the Manchester Multiscale Conference (deadline 1 March 2023) ccpbiosim.ac.uk/multiscale2023 #ManchesterMultiscale #CompChem #CompBio @CCP5UK @digital_rsc @cecamEvents (Daresbury Node) @chemshproject @hecbiosim