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physics.chem-ph2025
AI-assisted prediction of catalytically reactive hotspots in nanoalloys
Jolla Kullgren, Peter Broqvist, Ageo Meier de Andrade +3
Nanoalloys offer a unique opportunity to tailor chemical properties through changes in composition, shape, and size. However, this flexibility introduces complexity that challenges…
physics.chem-ph2024
A foundation model for atomistic materials chemistry
Ilyes Batatia, Philipp Benner, Yuan Chiang +85
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much…