Instructor: Harry Stern
Office: 419 Hutchison Hall
Phone: 275-8804
email: hstern[at]chem[dot]rochester[dot]edu
CRN: 95197

Course description: In this course students will learn about a range of computational methods used to attack research problems in chemistry. Emphasis will be placed both on the theory underlying computational techniques and on their practical application. Topics will include molecular mechanics, electronic structure calculations, molecular dynamics and Monte Carlo simulations, path integral techniques, bioinformatics/homology modeling if time allows.

Prerequisites: basic quantum and statistical mechanics at the level of undergraduate physical chemistry. No prior computer programming experience is necessary.

Assignments: The course will be structured around homework assignments/computer exercises, a take-home midterm and final exams, and a final project.

Recommended text: Christopher J. Cramer, Essentials of Computational Chemistry: Theories and Models, second edition (Wiley, 2005). On reserve at the library and available from Amazon. Also see additional reading.

Lectures: Mon, Wed, Fri 10:00 to 10:50 AM in Hylan 305. See lecture schedule.

Grading: homework 25%, midterm exam 20%, final project 35%, final exam 20%