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Computational and Theoretical

Computational and theoretical chemistry uses quantum mechanics and thermodynamics to assist in solving a broad range of chemical problems.

Research in the computational and theoretical chemistry spans the areas of electronic structure theory and cheminformatics, with strong connections to the fields of physical, organic and inorganic chemistry. Our faculty focus both on the development of new approaches for modeling complex chemical systems and on application of computational modeling to various problems in catalysis, photochemistry, magnetic materials and drug discovery.

Researchers in This Area

Brian Space

Professor, Associate Department Head

Laura Sremaniak

Teaching Professor, Associate Department Head

Mike Whangbo

Distinguished Professor Emeritus, Computational/Theoretical Chemistry

Jerry Whitten

Professor Emeritus, Theoretical Chemistry