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.
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...
07.10.2025 12:27 โ ๐ 0 ๐ 0 ๐ฌ 0 ๐ 0
We're pleased to announce the release of Py-ChemShell 2025 ๐พ
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
07.10.2025 12:27 โ ๐ 4 ๐ 0 ๐ฌ 1 ๐ 0
A collaboration with @scihans.bsky.social , @mikehough.bsky.social , @adrianmulholla1.bsky.social , and many others not yet on Bluesky!
24.09.2025 13:10 โ ๐ 1 ๐ 0 ๐ฌ 0 ๐ 0
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.
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...
24.09.2025 13:02 โ ๐ 9 ๐ 3 ๐ฌ 2 ๐ 0
Surface-driven electron localisation and defect heterogeneity in ceria - ChemShell
Multiscale calculations and experiment provide insight into the defect chemistry of ceria.
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...
22.09.2025 11:50 โ ๐ 2 ๐ 1 ๐ฌ 0 ๐ 0
PhD student in UK Catalysis Hub laboratory. ยฉ Research Complex at Harwell. Photographer: David Fisher.
We are set to launch our third phase, with an investment of ยฃ12.5m over 7 years from the Engineering and Physical Sciences Research Council (EPSRC)@ukri.org and ยฃ7m committed from other partners, to prioritise and accelerate research into #NetZero and #sustainablechemistry- tinyurl.com/CatHubIII
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03.03.2025 15:44 โ ๐ 2 ๐ 1 ๐ฌ 1 ๐ 0
Hi Marwin, thanks for compiling this and could you add our account too please?
25.11.2024 17:16 โ ๐ 0 ๐ 0 ๐ฌ 0 ๐ 0
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
18.11.2024 14:27 โ ๐ 1 ๐ 0 ๐ฌ 0 ๐ 0
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
13.11.2024 09:12 โ ๐ 13 ๐ 5 ๐ฌ 0 ๐ 1
A group of computational chemists at UCLA. We study catalysts, materials, and complex (bio)molecular systems (and make them better!).
Student-run account.
https://www.chem.ucla.edu/~ana/
In Silico Photochemistry Group (Basile Curchod) at the University of Bristol. https://in-silico-photochem.com
The Royal Society is a Fellowship of the world's most eminent scientists and is the oldest scientific academy in continuous existence.
Promoting fundamental research on advanced computational methods
EPCC, part of the University of Edinburgh, is the UK's leading centre of Supercomputing and Data Science expertise.
Theoretical Chemist; Group leader at the Wrocลaw University of Science and Technology; interested in biomolecular (photo)chemistry, photoinduced electron transfer and prebiotic chemistry; avid runner;
https://iam.pwr.edu.pl/people/rafal-szabla
Urgent short communications of outstanding significance from across the chemical sciences. Email: chemcomm-rsc@rsc.org
Published by @rsc.org ๐ Website: rsc.li/chemcomm-journal
An international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry.
๐ Website rsc.li/PCCP
Flagship journal for @rsc.org, open access with no publication fee, all topics in chemistry. chemicalscience-rsc@rsc.org
Celebrating our 15th year in 2025! ๐ Website: rsc.li/chemscience
Scientific Editor of @chemicalscience.rsc.org, the flagship journal of the Royal Society of Chemistry. Diamond open access! | bioinorganic chemist | PhD Stanford University, post-doc University of York | wife, mum, gardener, Christian | she/her
Improving all lives through the transforming power of chemistry
A Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations.
Your friendly companion for explorations across the bottom of the periodic table. For more information check out our website https://diracprogram.org/
The UK Catalysis Hub is a consortia of universities involved in catalysis research. It brings together forty-six universities, fifteen companies, the STFC Harwell science facilities and thirteen international partners.
https://www.ukcatalysishub.co.uk
Computational Chemist @maxplanck.de (MPI KoFo) | Incoming postdoctoral RA @PNNL | Likes to study proteins in silico ๐งฌ๐ฉโ๐ป ๐ฎ๐ณ๐ฉ๐ช
Inspiring the future
ucl.ac.uk/chemistry/
http://instagram.com/ucl.chemistry/
CNRS senior research at the Laboratoire de Chimie et Physique Quantiques in Toulouse (France) interested in electronic structure theory & excited states
physical and computational chemist with interest in photochemistry, radiation chemistry and X-ray technologies
**Quantum & Computational Chemistry
#compchem #theochem #DFT ๐ป๐๐ญ
**Scientist and Senior Lecturer at University of #Alicante, Spain. ๐ช๐ธโ๏ธ๐ฅ๐ค๐โต๏ธโฑ๏ธ
**Editor-in-Chief of Theor. Chem. Acc. (founded in 1962, the oldest journal in our field) Views are my own
Computational chemistry and biophysics. Empirical force fields, CADD, RNA, carbohydrates, and methods developments including SILCS (site identification by ligand competitive saturation, See SilcsBio LLC) and enhanced-sampling GCMC. And I surf....
