Research at the Center for Advanced Theory and Molecular Simulation (CATMS) advances the frontiers of theoretical chemistry through the development of new theoretical approaches and novel simulation tools, which are applied to a wide range of fundamental problems. Expertise within the CATMS spans a broad range of methodologies including electronic structure methods, classical and quantum dynamics, statistical mechanical descriptions, control theory, and machine learning and data-driven techniques. Current research topics include, but are not limited to, intramolecular energy flow, photochemical processes, dynamics of quantum liquids, coherent control, spin glasses, protein folding, mixed electron-ion transport, and soft materials design. Research in the CATMS is strongly interdisciplinary and benefits from interaction with the world-class community of theoretical and computational scientists throughout UIUC. Faculty of the theory group are based in the Department of Chemistry and hold joint appointments and/or maintain frequent interactions with the Department of Physics, the Department of Materials Science and Engineering, the Department of Chemical and Biomolecular Engineering, the Center for Biophysics and Computational Biology, and the Beckman Institute for Advanced Science and Technology.

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