ChemShell

ChemShell is a computational chemistry environment for multiscale QM/MM modelling developed at Daresbury Laboratory and collaborating groups around the world.

[ChemShell @chemshproject]

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: https://t.co/pFUkPm3dgL

[CCPBioSim @ccpbiosim]

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: https://t.co/mAGMwapsjI

Abstract deadline: 3 Feb 2025
Register by 1 Mar 2025

#Multiscale2025
@CCP5UK @cecamEvents

[CCPBioSim @ccpbiosim]

Registration is now open for the Training Week in Sheffield 2-6 September 2024. Register by 2 August!

https://t.co/ckdfMDxG12

#CompBio
@chemshproject @mdanalysis @openmm_toolkit

[ChemShell @chemshproject]

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: https://t.co/gA5YwXQoJQ

[ChemShell @chemshproject]

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.

[ChemShell @chemshproject]

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 @chemshproject]

🚨 An open ended position is available to join the group developing ChemShell at Daresbury Laboratory 🚨

For more details visit: https://t.co/ijGMIHj2xU

[ChemShell @chemshproject]

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: https://t.co/rrtTscIkZD

[ChemShell @chemshproject]

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

[ChemShell @chemshproject]

🚨 An open ended position is available to join the group developing ChemShell at Daresbury Laboratory 🚨

For more details visit: https://t.co/ijGMIHj2xU

[Angewandte Chemie @angew_chem]

Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides (Alexey A. Sokol and co-workers) @Xingfan13 @UCLChemistry @chemshproject #openaccess https://t.co/1CZ6ldwGqk

[ChemShell @chemshproject]

You can read the review here:
https://t.co/rviLCq4oJK

[ChemShell @chemshproject]

Our recent ChemShell catalysis Perspective has been featured on the front cover of the 7th September issue of @PCCP 🥳

https://t.co/XrnNidfb81

[Shay Chaudhuri @CShy97]

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!

https://t.co/AtGCTMiGx6

[ChemShell @chemshproject]

🚨 An open ended position is available to join the group developing ChemShell at Daresbury Laboratory 🚨

For more details visit: https://t.co/ijGMIHj2xU

[ChemShell @chemshproject]

New methods in ChemShell enable the calculation of QM/MM IR and Raman spectroscopic signatures for molecular and materials systems.

Read more: https://t.co/udmMZaFAsh

#ChemShellHighlights

[CoSeC @CoSeC_community]

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 ⬇️⬇️⬇️
https://t.co/TsRMm2LQB9

[ChemShell @chemshproject]

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:
https://t.co/gAJdWNIXIq

[ChemShell @chemshproject]

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: https://t.co/1I7nDGKO92

[ChemShell @chemshproject]

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:
https://t.co/qlPh534hjN via @tyc_london

[ChemShell @chemshproject]

🚨 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: https://t.co/zjuVvMoLoe

[CCPBioSim @ccpbiosim]

Last chance to register for the Manchester Multiscale Conference (deadline 1 March 2023)
https://t.co/aM3e8KUV5B

#ManchesterMultiscale #CompChem #CompBio
@CCP5UK @digital_rsc @cecamEvents (Daresbury Node)

@chemshproject @hecbiosim