Computational Methods in Chemistry

Catalog description

This course provides a broad overview of modern computational methods in Chemistry. Topics covered will include investigating the statistical mechanics of condensed phase chemical systems using Monte Carlo and Molecular Dynamics, quantum mechanical characterization of molecular energetics and structure using Electronic Structure Theory (Hartree Fock, Perturbation Theory, and Density Functional Theory), and time-dependent approaches to investigate chemical reaction dynamics and kinetics.Lab work will be an integral component of this course and will involve introductory scientific programming, and the use of commercially available scientific software. The midterms will be an in-class presentation and a half-semester long computational project will determine final grades in the course.