Computational Electronic Structure of Molecular Systems (CHEM 261)

3 credits · Undergraduate

This course introduces computational approaches for modeling the electronic structure of molecular systems, ranging from biomolecules to catalysts, and their application to elucidate, predict, and design experiments. The course combines the theoretical foundations of wavefunction and density functional theories of electronic structure with hands-on, project-based experience in techniques such as structure optimization, reaction energetics, and calculating spectroscopic observables.