Chemistry is often presented as one of the most advanced sciences, yet its day-to-day practice remains surprisingly manual.

Abstract: Quantum many-body system can be solved with neural-network method. Nonetheless, the practical deployment of neural network quantum states (NNQS) in large-scale electronic structure analyses ...

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The prize was awarded to Susumu Kitagawa, Richard Robson and Omar Yaghi for the development of an architecture that some chemists compare with a molecular sponge. By Alexa Robles-Gil and Ali Watkins ...

SandboxAQ (Palo Alto, Calif.; www.sandboxaq.com) announced the launch of AQCat25, a breakthrough large-scale AI dataset offering deep insights into the atomic-scale dynamics that drive ...

Chemistry professor Kayla Green takes a moment in a quiet ballroom before walking into the WelchX Pilot Grant retreat this summer. The four-day intensive ends with professors like Green developing a ...

Chemists at the University of Geneva and University of Pisa have crafted a novel family of chiral molecules whose mirror-image “handedness” remains rock-solid for tens of thousands of years. By ...

Non-covalent interactions are fundamental for understanding the chemical behavior of porous materials with guest molecules, which is key for designing new materials. The Quantum Theory of Atoms in ...