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Computational and Quantum Chemistry
频道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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🚀 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. M…
The amazing story behind B3LYP https://www.henriquecastro.info/2026/10/12/the-strange-pragmatic-birth-of-b3lyp/
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 Triennia…
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
🧪 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, bo…
https://reshiki.com/
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.readt…
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