Computational Chemistry

Catalog description

This course provides the basic theoretical background of computational chemistry and focuses on acquiring practical skills to perform molecular modeling in solving chemical problems. Lectures will introduce several molecular modeling methods in computational chemistry (semi-empirical and ab-initio methods, density functional theory, molecular mechanics, molecular dynamics), which are used to investigate molecular geometries (conformations and the absolute configuration) as well as predict molecular and spectroscopic properties. Through hands on project based exercises, students will become familiar with different molecular modeling software packages and associated visualization programs: Gaussian, Gauss-view, Spartan, Macromodel, Schrodinger, suite of applets. Class will be also engaged in discussion of recent applications from selected journal articles. The emphasis will be made on understanding and critically assessing the applicability of computational methods to specific chemistry problems, rather than memorization of specific theoretical details regarding algorithms. Upon completion of the course, students will become familiar with essential computational chemistry methods, the key existing software and how to select the right method for the particular chemical problem. Prerequisite Course(s): Prerequisite: CHEM 410 and CHEM 450 Classroom Hours - Laboratory and/or Studio Hours – Course Credits: 3-0-3