249 citations · 257 across the 3 of their papers we have counts for
4 papers
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…
The ab initio amorphous materials database: Empowering machine learning to decode diffusivity
Hui Zheng, Eric Sivonxay, Max Gallant +4
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-stat…
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…
Microscopic Theory of Magnetic Disorder-Induced Decoherence in Superconducting Nb Films
Evan Sheridan, Thomas F. Harrelson, Eric Sivonxay +6
The performance of superconducting qubits is orders of magnitude below what is expected from theoretical estimates based on the loss tangents of the constituent bulk materials. Thi…