Computational and Quantum Chemistry
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A group dedicated to everything about theoretical and computational/quantum chemistry. Please, write in English only. Keep on-topic. Be respectful always.
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Publicaciones del Canal
| 2 | MACE - Machine Learning Force Fields
MACE is a a machine learning software for predicting many-body atomic interactions and generating force fields. It utilizes higher order equivariant message passing for fast and accurate predictions.
https://mace-docs.readthedocs.io/en/latest/index.html | 540 |
| 3 | https://www.quantabricks.xyz/ | 676 |
| 4 | https://youtu.be/noofu82l8mg?is=u8R4jpDm1kudymnj | 882 |
| 5 | The 2026 edition of the traditional Helsinki winter school in theoretical chemistry is now open for registration. The school is organized this year from Mon Dec 14 to Thu Dec 17 on the topic of "Reaction paths and transition states". The attendance in the event is free of charge for anyone interested; attendees need to arrange their own travel and housing. For more information, see the website at https://Inkd.in/dVaBQjX5 | 1 004 |
| 6 | 🧪 Seminal Paper
In 1916, Gilbert N. Lewis proposed what he called the “rule of eight.”
Three years later, Irving Langmuir developed Lewis’s ideas further and introduced the octet terminology, helping establish and popularize what we now call the octet rule.
📄 Irving Langmuir — “The Arrangement of Electrons in Atoms and Molecules”
Journal of the American Chemical Society 41(6), 868–934 (1 June 1919).
https://doi.org/10.1021/ja02227a002
In the same year, Langmuir also published:
📄 “The Structure of Atoms and the Octet Theory of Valence”
Proceedings of the National Academy of Sciences 5, 252–259 (1919).
https://doi.org/10.1073/pnas.5.7.252
More than a century later, the octet rule remains one of the first ideas we teach when introducing chemical bonding — even though we now know very well where, and why, it breaks down. | 1 164 |
| 7 | Updated Periodic Table by the American Chemical Society | 1 198 |
| 8 | The new turbomole.org is live 🚀
Turbomole team have rebuilt its website from the ground up, so you can find what you need faster, whether you are at your desk or on your phone.
What's new:
🔹 All methods and features at a glance, from routine DFT to explicitly correlated coupled cluster
🔹 The online manual front and centre, with the new 3D structure builder and the input generator, both running right in your browser
🔹 22 step-by-step video tutorials by Dr. Manas Sharma: TmoleX, periodic DFT with riper, band structures and real-time TDDFT
🔹 Release notes for every version from 7.4 to the current TURBOMOLE 8.0
🔹 A clear path to your licence: request a quote in the store, sign the licence agreement, then buy and download. The educational licence for students and teaching is free.
🔹 Privacy-friendly: no analytics, no trackers, and videos load only when you allow them
TURBOMOLE 8.1 is coming in December 2026. Follow them so you don't miss it.
Take a look and tell us what you think 👉 https://www.turbomole.org
#TURBOMOLE #QuantumChemistry #ComputationalChemistry #DFT #TheoreticalChemistry #Chemistry | 1 091 |
| 9 | https://www.chemistryworld.com/news/can-we-predict-what-happens-in-a-molecular-movie/4024144.article | 1 184 |
| 10 | With the consolidation of commercial 2D molecular drawing tools, good independent alternatives to ChemDraw are becoming increasingly scarce. Free and open-source alternatives are even rarer.
🧪 Ketcher is one of the most promising exceptions.
It is:
• 🆓 Free
• 🔓 Open source
• 🧰 Feature-rich
• 🌐 Browser-based — no installation required
Ketcher is a capable 2D chemical structure editor for molecules and reactions, and because it is open source and web-based, it can also be integrated into teaching platforms, databases, electronic notebooks, and other cheminformatics tools.
A very interesting option for researchers, teachers, students, and developers looking for a modern alternative outside the commercial ChemDraw ecosystem.
💻 Repository:
https://github.com/epam/ketcher
🚀 Try it online:
https://lifescience.opensource.epam.com/KetcherDemoSA/index.html | 1 218 |
| 11 | Do you calculate isotope effects using electronic structure calculations? The program PyQuiverHS uses a browser-based workflow to make IE calculations easy.
📄Read the paper (open access): https://onlinelibrary.wiley.com/doi/10.1002/poc.70099
🌐Try PyQuiverHS: https://www.isotope-effects.com/ | 1 441 |
| 12 | 🚨 Exciting ORCA news!
After talking directly with the ORCA developers at a conference, we have some exciting updates for the very near future:
🧪 ORCA 7 — expected before Christmas!
⚡️ GPU support is coming! ORCA has partnered with NVIDIA to bring GPU acceleration to the software. It won't be part of ORCA 7 yet, but it is officially on the way.
💻 SURFF — the new force field developed by the ORCA team — according to the developers, is more accurate than any force field currently available, while also being remarkably fast. With SURFF, it is now possible to run simulations involving millions of atoms in just minutes on a personal computer.
Very exciting developments are coming to the ORCA ecosystem! | 2 313 |
| 13 | https://cen.acs.org/synthesis/finally-chemists-wrangle-hydrogen-radical/104/web/2026/09?sc=260914_sc_eng_bs_cen | 1 586 |
| 14 | https://www.chemistryworld.com/news/one-electron-bonds-may-be-more-common-than-chemists-thought/4023813.article | 1 977 |
| 15 | 💧 𝗙𝗨𝗡 𝗙𝗔𝗖𝗧 𝗢𝗙 𝗧𝗛𝗘 𝗗𝗔𝗬 — Molecular Simulation
A seemingly tiny 10 × 10 × 10 nm³ box of liquid water already contains about 33,400 H₂O molecules — just over 100,000 atoms.
ρ ≈ 1 g·cm⁻³
V = (10⁻⁶ cm)³ = 10⁻¹⁸ cm³
N ≈ (10⁻¹⁸ g / 18.0 g·mol⁻¹) × 6.022 × 10²³ mol⁻¹
N ≈ 3.35 × 10⁴ molecules
So a simulation box that looks microscopic on the nanometre scale can already cross the 10⁵-atom threshold before adding any solute, ions, membrane, or other components.
A useful scale check for explicit-solvent molecular dynamics. | 1 817 |
| 16 | https://www.youtube.com/watch?v=4HjqXlz_mEo | 1 608 |
| 17 |  So.... is ORCA getting GPU support soon? It seems yes. | 1 950 |
| 18 | New ECCE Version available:
The Extensible Computational Chemistry Environment (ECCE, pronounced "etch-ā") is a graphical user interface, scientific visualization toolkit, and data management framework for setting up, running, and analyzing computational chemistry calculations.
https://github.com/FriendsofECCE/ECCE | 1 641 |
| 19 | https://www.youtube.com/watch?v=KooiB7N9DOA | 1 375 |
| 20 | https://www.microsoft.com/en-us/research/blog/broadening-access-to-skala-creates-a-faster-path-to-predictive-dft/?user_id=681ebe26a9e13817f7a6fea9&sn_type=LINKEDIN&cpost_id=6a94cfc0dff925cdd516d329&post_id=100011120139000&asset_id=ADVOCACY_205_6a91a49a3fe0ee4c6fa0b402 | 1 481 |
