Applied Computational Chemistry
0.5 Credit

This course focuses on applications of DFT calculations in organic and inorganic chemistry. Topics of interest include structure optimization and reaction energies, transition states and reaction kinetics, calculations of IR and NMR spectra, atomic charges, molecular orbitals, potential energy scans, and solvent effects. This course is taught from an experimental chemists' perspective and deals with practical chemical problems. An integral part of the course is the use of computational chemistry programs (e.g., Gaussian, GaussView).