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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Дописи каналу
| 2 | https://youtu.be/loqudG71uBM?is=naERCOFysKIhtcrD | 552 |
| 3 | 🧪 Avogadro 2.1.0 Released!
Avogadro, the free and open-source molecular editor and visualization software, has received a major update, bringing new features for computational chemistry, molecular modeling, and education.
🚀 What's New in Version 2.1.0?
🔹 New Z-Matrix Editor: Edit internal coordinates, apply geometric constraints, and reorganize atoms.
🔹 Improved Geometry Optimization: Implementation of the ABC-FIRE algorithm and a new hybrid optimization mode.
🔹 Up to 25× Faster Performance: Significant improvements in Gaussian basis function calculations, accelerating molecular orbital and surface generation. Faster loading of large ORCA output files.
🔹 New Molecular Modeling Tools: Polymer building, direct editing of bond lengths and angles, and improved support for CIF and PDB files.
🔹 Enhanced Visualization: Improvements in vibrational modes, molecular conformations, trajectories, and molecular properties.
🔹 Python and AI Integration: Expanded JSON-RPC interface, Jupyter automation, and the new avogadro-mcp project for integration with AI agents.
🔹 Better Stability and Extensibility: Numerous bug fixes and an expanded ecosystem featuring 30 plugins.
💻 Available for Windows, Linux, and macOS.
📥 Download:
https://avogadro.cc/install/
📋 Full Release Notes:
https://avogadro.cc/install/versions/v210.html
🔗 GitHub Release:
https://github.com/OpenChemistry/avogadroapp/releases/tag/2.1.0 | 788 |
| 4 | Digichem 8.1.1 – Computational Chemistry Software
Digichem is a computational chemistry platform designed to simplify the setup, execution, management, and analysis of quantum chemistry calculations. It offers an interactive interface, automated result processing, calculation chaining, and molecular visualizations suitable for publications.
The newly released version 8.1.1 improves xTB support for very large molecular systems, including memory management and out-of-core calculations, and adds new double-hybrid DFT functional variants (SCS/SOS-ωPBEPP86).
The software is available for a free trial.
Website: https://digi-chem.co.uk/
Release notes: https://digi-chem.co.uk/updates/digichem-release-8.1.1 | 930 |
| 5 |  ORCA 7 is coming!
To celebrate the release, we're hosting an online ORCA 7 (FACCTs & Max-Planck-Institut für Kohlenforschung) Release Event on
December 8 from 4-8 PM CET via Zoom (Link will be posted later).
We'll introduce the new release, highlight key developments and new capabilities, and give you a closer look at what's coming to the ORCA ecosystem.
It's also a chance to hear directly from the team behind ORCA, ask questions, and discuss where we're heading next.
Whether you've been part of the ORCA community for years or are just getting started, we'd be very happy to have you with us.
Save the date and stay tuned for more details!
#ORCA7 #ORCA #FACCTs #MPIKOFO #ComputationalChemistry #QuantumChemistry #TheoreticalChemistry #CompChem #DFT #ScientificSoftware | 1 733 |
| 6 |  Posted by the ORCA Team | 1 956 |
| 7 | 🚀 Big news for the computational chemistry and bioinformatics community!
Our team has been working on modernizing MGLTools 1.5.6 to make it compatible with modern computing environments and easier to use for molecular docking and structural biology research.
MGLTools has been an important part of molecular docking workflows for years. However, its legacy Python 2 codebase and older graphics dependencies have made it increasingly challenging to run on modern systems.
With our MGLTools-Py3 project, we have brought MGLTools 1.5.6 to a modern Python environment.
The Windows build is now available, with support for:
- Modern AMD and Intel PCs with native 64-bit support.
- Qualcomm Snapdragon-based Windows 11 PCs through Prism emulation.
- Portable execution: unzip the package and launch adt.exe, without requiring a separate Python installation.
Key technical updates include:
- Migration to Python 3.13 and NumPy 2.x.
- Modernization of 15 native C/C++ SWIG extensions.
- Replacement of the proprietary MSMS component with an open-source solvent-excluded surface engine.
- Validation of key AutoDock preparation scripts against reference outputs.
- Improvements to OpenGL rendering for molecular surfaces, CPK representations, and secondary structure visualization.
Linux and macOS builds, including Apple Silicon support, are planned.
🔗 GitHub repository: https://lnkd.in/dSrpQsx9
We invite researchers, educators, and developers working in molecular docking, virtual screening, and structural biology to test the project and share their feedback. Community testing will help us improve compatibility and reliability further.
https://www.linkedin.com/posts/angamba_moleculardocking-computationalchemistry-bioinformatics-activity-7515830745974779904-T_mu?utm_source=social_share_send&utm_medium=member_desktop_web&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0
#MolecularDocking #ComputationalChemistry #Bioinformatics #DrugDiscovery | 1 320 |
| 8 | 🚀 Big news for the computational chemistry and bioinformatics community!
Our team has been working on modernizing MGLTools 1.5.6 to make it compatible with modern computing environments and easier to use for molecular docking and structural biology research.
MGLTools has been an important part of molecular docking workflows for years. However, its legacy Python 2 codebase and older graphics dependencies have made it increasingly challenging to run on modern systems.
With our MGLTools-Py3 project, we have brought MGLTools 1.5.6 to a modern Python environment.
The Windows build is now available, with support for:
- Modern AMD and Intel PCs with native 64-bit support.
- Qualcomm Snapdragon-based Windows 11 PCs through Prism emulation.
- Portable execution: unzip the package and launch adt.exe, without requiring a separate Python installation.
Key technical updates include:
- Migration to Python 3.13 and NumPy 2.x.
- Modernization of 15 native C/C++ SWIG extensions.
- Replacement of the proprietary MSMS component with an open-source solvent-excluded surface engine.
- Validation of key AutoDock preparation scripts against reference outputs.
- Improvements to OpenGL rendering for molecular surfaces, CPK representations, and secondary structure visualization.
Linux and macOS builds, including Apple Silicon support, are planned.
🔗 GitHub repository: https://lnkd.in/dSrpQsx9
We invite researchers, educators, and developers working in molecular docking, virtual screening, and structural biology to test the project and share their feedback. Community testing will help us improve compatibility and reliability further.
hashtagMolecularDocking hashtagComputationalChemistry hashtagBioinformatics hashtagDrugDiscovery hashtag | 1 |
| 9 | The amazing story behind B3LYP
https://www.henriquecastro.info/2026/10/12/the-strange-pragmatic-birth-of-b3lyp/ | 1 015 |
| 10 | WATOC 2028 is now on social media!
We are pleased to announce that the official social media channels for WATOC 2028 are now active.
Follow us to stay informed about congress news, announcements, important dates, and updates as we prepare for the 14th Triennial Congress of the World Association of Theoretical and Computational Chemists.
Connect with us on our official social media channels:
Instagram: @watoc2028
𝕏: @Watoc2028
LinkedIn: WATOC 2028
Pre-register for WATOC 2028:
https://lnkd.in/gHh_6GAG
Official website:
https://watoc2028.org/
Follow us on all our platforms and be part of the WATOC 2028 community!
#WATOC2028 #TheoreticalChemistry #ComputationalChemistry #Chemistry #ScientificCommunity #Mérida #Mexico | 1 259 |
| 11 | Chemprop predicts molecular properties from chemical structure using message passing neural networks, with a rewritten v2 release, docs, and tutorial notebooks for research use.
Explore it here:
https://osp.fyi/chemprop | 1 222 |
| 12 | 🧪 LIGHTCONE | Free Online Molecular Editor
LightCone, developed by QuantaBricks, is a free, browser-based tool for molecular visualization, structure building, and editing.
🔬 Key Features:
✅ Interactive 3D molecular visualization.
✅ Editing of bond lengths, bond angles, and dihedral angles.
✅ Rotation and translation of molecular fragments.
✅ 2D molecular drawing with 3D structure generation.
✅ Support for periodic structures.
✅ Export of animated molecular GIFs, including transparent backgrounds.
💡 Why is it interesting?
• Runs directly in your browser — no installation required.
• Processes molecular structures locally, without uploading them to external servers.
• Offers a convenient environment for preparing and manipulating molecular geometries.
A useful tool for computational chemists, researchers, and students working with molecular structures.
🔗 Try LightCone:
https://lightcone.quanta-bricks.com/
#ComputationalChemistry #MolecularModeling #Chemistry #MolecularVisualization #FreeSoftware | 1 305 |
| 13 | https://reshiki.com/ | 1 537 |
| 14 | 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 | 1 624 |
| 15 | https://www.quantabricks.xyz/ | 1 623 |
| 16 | https://youtu.be/noofu82l8mg?is=u8R4jpDm1kudymnj | 1 675 |
| 17 | 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 | 1 671 |
| 18 | 🧪 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. | 1 931 |
| 19 | Updated Periodic Table by the American Chemical Society | 1 728 |
| 20 | 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 | 1 600 |
