Author

Samuel M. Blau

2 papers indexed here

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Sep 2026

Machine Learning Interatomic Potentials for Modeling Solid-State Batteries

Atomistic simulations can provide critical insights into the fundamental behavior of battery materials. A necessary input for such simulations is a description of the potential energy surface (PES). Over the past decade, machine learning interatomic potentials (MLIPs) have emerged as a powerful approach to model the...

Mgcini Keith Phuthi, Grace Wei, Bryant Y. Li et al. · Chemistry of Materials · 0 citations

Preprint Sep 2026

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

Many important chemical systems, from radiation-driven processes to condensed-phase photochemistry, involve reaction mechanisms that are so complex it is a challenge to characterize them experimentally or predict them from chemical intuition. Existing computational approaches to mechanism discovery typically assess pat...

Nitesh Kumar, Jacob R. Milton, E. Sivonxay et al. · 0 citations