I have put together a webapp called Q-Shape. It is a browser-based tool for quantitative coordination geometry analysis. Q-Shape has results parity with the classic SHAPE software, but aims to be much easier to use. Tests and feedback are welcome. #CompChem #ChemSky #CompChemSky

GitHub - HenriqueCSJ/q-shape: ...
#chemsky #compchemsky We updated the web page for our Theory Training Workshop, November 21/22, 2025, with several IMO really useful materials, almost to completion: hybrid3.duke.edu/workshops/20... The talks were remarkable, as were the tutorials. HUGE thanks to all speakers and tutors!

2025 HybriD3 Materials Theory ...
2025 HybriD3 Materials Theory Training Workshop

The 2025 HybriD3 Theory Training Workshop will be held at Duke University on November 21 and 22, 2025. The workshop is aimed at graduate students and postdocs entering the field; senior undergraduate students and any other participants interested in state of the art materials simulations based on electronic structure theory are also welcome and will be considered until capacity is reached. This will be an in-person event.

HybriD3
We just passed 3M downloads worldwide! 🎉 🎉 Thanks to all our users - it's been a great start and we look forward to more great things to come! #chemsky #compchemsky
Tested out some water clusters during lunch. - MMFF94 has point charges and hydrogen bonds - UFF does not (so water molecules push apart) At some point I'll add some simple dynamics… #compchem #compchemsky
I know this has been one of the most widely requested features. Should be in the release on 10/23 #chemsky #compchemsky #opensource

RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3m2jrdktu2222
#compchemsky Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data. Found a really nice #opensource #openscience plotting library

RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3lzthh2arjc2w

Great to see many of our collaborators and friends from the ORCA (FACCTs & Max-Planck-Institut für Kohlenforschung) community including Michael Roemelt, Dimitrios Pantazis , Maren Podewitz, Leticia González, Heather Kulik, and many more at the QBIC VII in Berlin, Germany (Humboldt-Universität zu Berlin)!

#QBICVII #CompChem #QuantumChem #CompChemSky #ChemSky #ORCAqc #ORCA

We are visiting the WATOC 2025, Oslo! Come and visit our booth to discuss on ORCA 6.1 and join Christoph Riplingers talk:

Tuesday, 18:30 - Deciphering Ligand Interactions with Biomolecules Using Quantum Mechanical Methods

Hope to see you there!

#FACCTs #WATOC2025 #CompChemSky #ChemSky #ORCAqc #ORCA61