Unraveling Adsorbate-Induced Structural Evolution of Iron Carbide Nanoparticles حسب Peter S. Rice (11805875)

"…For this purpose, we have developed a general procedure that we use to model an experimentally relevant 270-atom Fe₁₈₂C₈₈ NP using the neural network-assisted stochastic surface walk global optimization algorithm (SSW-NN). …"

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction حسب Raul A. Flores (2910539)

"…We emphasize that the proposed AL algorithm can be easily generalized to search for any binary metal oxide structure with a defined stoichiometry.…"