38 citations · 38 across the 3 of their papers we have counts for
4 papers · 1 filter
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…
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…
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…
Assessing Thermodynamic Selectivity of Solid-State Reactions for the Predictive Synthesis of Inorganic Materials
Matthew J. McDermott, Brennan C. McBride, Corlyn Regier +11
Synthesis is a major challenge in the discovery of new inorganic materials. Currently, there is limited theoretical guidance for identifying optimal solid-state synthesis procedure…