#compchem is an active hashtag on Bluesky. In the last 30 days, 35 people shared 74 posts with it — around 2 a day. Activity is down 21% versus the previous week, peaking on Jul 16 with 7 posts.
Tags most often used together with #compchem.
www.nytimes.com
Martin Karplus, Chemist Who Made Early Computers a Tool, Dies at 94 (Gift Article)
Proving skeptics wrong, he shared a Nobel Prize in 2013 for using computers to better understand chemical reactions and biological processes.
Computational Theoretical Chemistry
Starter pack by Mario Barbatti
The molecular theoretical quantum world in Bluesky.
doi.org
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...
FX Coudert @nanoporous.net
In case you missed it: @chemicalscience.rsc.org now charges an APC of £2,850 per paper. It was previously free (diamond OA), and in my view it contributed greatly to the appeal and success of Chem Sci. Sad to see the RSC go that way…
github.com
GitHub - choutkaj/kekule: Cheminformatics and molecular-structure backend in Rust.
Cheminformatics and molecular-structure backend in Rust. - choutkaj/kekule
youtu.be
Molecular Dynamics of Polymers with Julia: parse Orca output for charges
YouTube video by Prof Nicolas
youtu.be
"Explainable AI: Understanding, Prediction and Trust", lecture by Prof. Jan Jensen
YouTube video by AiChemist-MSCA-DN
arxiv.org
Representations from Pretrained Machine-Learning Interatomic Potentials as Coarse Coordinates for Material Generation and Evaluation
Generative machine learning is increasingly used for inorganic crystal structure generation. Most models and the corresponding evaluation approaches rely on simple forms of crystal structure represent...
youtu.be
Molecular Dynamics of Polymers with Julia - Intro
YouTube video by Prof Nicolas
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