249 citations · 257 across the 3 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★ 249 cited
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…