CHE 323 - Quantum Chemistry Modeling

2 credits

Quantum Chemistry Modeling explores the application of quantum mechanics to chemical systems. Quantum mechanics allows the detailed behavior of electrons within small molecules, bulk solids and surfaces to be examined. In this course students will learn the basics of ab initio (Hartree-Fock), Density Functional Theory (DFT) and semi-empirical modeling. The application of these simulations to the discovery and development of new catalytic materials will be considered. Students will gain practical experience of using state of the art materials modeling packages. Not offered. Lab fee

Prerequisite(s): CHE 111, CHE 112, MAT 122, PHY 121