WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions. - Rohan Yuri Sanspeur; Javier Heras-Domingo; John R. Kitchin; Zachary W. Ulissi (J. Chem. Inf. Model., 2023)

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions. - Rohan Yuri Sanspeur; John R. Kitchin (Mach. Learn. Sci. Technol., 2024)