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cond-mat.mtrl-sci2026
An Investigation in the Kinetic Persistence of TiO Polymorphs using Machine Learning Driven Pathfinding in Crystal Configuration Space
Max C. Gallant, David Mrdjenovich, Kristin A. Persson
As the number of theoretically predicted materials continues to grow, it becomes increasingly important to assess not only their thermodynamic stability but also their kinetic viab…
cond-mat.mtrl-sci2025
Ion correlations explain kinetic selectivity in diffusion-limited solid state synthesis reactions
Vir Karan, Max C. Gallant, Yuxing Fei +2
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise rea…
cond-mat.mtrl-sci2024
ReactCA: A Cellular Automaton for Predicting Phase Evolution in Solid-State Reactions
Max C. Gallant, Matthew J. McDermott, Bryant Li +1
New computational tools for solid-state synthesis recipe design are needed in order to accelerate the experimental realization of novel functional materials proposed by high-throug…