CHEM 444 - Computational Chemistry

Prerequisites, CHEM 331, CHEM 331L. This course is designed to introduce students to essential computational chemistry techniques for modeling molecular structure and chemical reactions. Through the duration of the course, each student will gain hands-on experience tackling problems in chemistry research using the molecular modeling methods learned, while learning the underlying theories governing these methods. Topics covered in this course include, but are not limited to, molecular mechanics with applications in conformational analyses; quantum chemistry with applications in electronic structure calculations, optimization of ground and transition state structures on potential energy surfaces, reaction mechanism elucidation; isotope effects and spectroscopy calculations. Of note, each student will learn the scope and limitations of these methods, and understand how and when to use computational chemistry/molecular modeling in chemistry research. Letter grade. (Offered spring semester, alternate years.) 3 credits