Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational p

A Hands-On Intro to Scientific Machine Learning Curious how machine learning can actually be used to model real-world physical systems? In this talk, Chris Rackauckas breaks it down—with practical ins...

Carnegie Mellon University’s Yisong (Alex) Guo and collaborators at the University of Minnesota and the Universitat de Girona have unlocked new understanding of how to design synthetic model systems t...

2025 Dalton Horizon Prize: awarded for the discovery and characterization of reactive ligands for high-valent iron-oxo oxidants.

ORCA Python Interface. Contribute to faccts/opi development by creating an account on GitHub.

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JuliaCon 2025, Pittsburgh

If you’re using Julia in chemistry or materials science (at all , whether or not it specifically uses JuliaMolSim ecosystem tools!), we encourage you to submit a proposal to the Computational Chemistr...

Computational Chemist. Developing good software for Quantum Algorithms in Julia. PhD student at Carnegie Mellon University. - Leticia-maria