Computational and Theoretical
Computational and theoretical chemistry uses quantum mechanics and thermodynamics to assist in solving a broad range of chemical problems.
Research in 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 focuses both on the development of new approaches for modeling complex chemical systems and on the application of computational modeling to various problems in catalysis, photochemistry, magnetic materials and drug discovery.
Researchers in This Area
Mike Whangbo
Distinguished Professor Emeritus, Computational/Theoretical Chemistry
919-515-3464 whangbo@ncsu.edu