most citedThe ab initio amorphous materials database: Empowering machine learning to decode diffusivity

5 citations · 5 across the 1 of their papers we have counts for

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physics.chem-ph2026

Discovering Kinetically Significant Reaction Mechanisms Beyond Chemical Intuition in Condensed-Phase Radiolysis

Nitesh Kumar, Jacob R. Milton, Eric Sivonxay +3

Many important chemical systems, from radiation-driven processes to condensed-phase photochemistry, involve reaction mechanisms that are so complex it is a challenge to characteriz…

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…