Computational Chemistry

Catalog description

The course will be an overview and hands-on introduction to a variety of computational tools. The list of topics will vary by semester, but will include electronic structure theory, molecular mechanics, and chemical dynamics. Upon completion of this course, students will: 1) apply chemical simulations employing a variety of theoretical models to problems of scientific interest, 2) explain the fundamental principles underlying the mathematical, molecular modeling and computational methods investigated and apply them to real world problems, and 3) evaluate which theoretical models are appropriate to apply to different chemical systems.