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
RG
EI
EJ
MJ
SK
JP
BS
LS
Laura Sremaniak
Associate Head for Facilities and Safety, Teaching Professor
919-515-2937 laura_sremaniak@ncsu.eduLast Reviewed On: 7/23/2025