Materials Theory & Modeling

Theory & modeling serve as foundational approaches to understand the fundamental behaviors of molecules and materials. UChicago PME theorists use advanced theories and computation, statistical mechanics, and artificial intelligence to develop and deploy ab initio, classical, and multi-scale simulations to predict multiple properties of molecules, solids, and nanostructures. Powered by partnerships with Argonne National Laboratory and centers like the Midwest Integrated Center for Computational Materials (MICCoM), researchers model complex, multi-scale systems—ranging from the intricate dynamics of ion transport in polymer membranes and catalysis in MOFs to functional proteins, enzymes, and antibodies. By developing software and merging classical electronic structure theories with cutting-edge machine learning, UChicago PME translates physical and chemical principles into engineering blueprints for clean energy, microelectronics, and human health.