CHEM 4810 - Computational Methods in Chemistry

(PBS-AS, PHS-AS)

Spring. 4 credits. Student option grading.

Prerequisite: one year of undergraduate physical chemistry, MATH 2130 or MATH 2310 or MATH 2220; PHYS 2208; CHEM 2080 or permission of instructor. Co-meets with CHEM 5810/CHEME 5540/CHEME 7740.

F. Escobedo.

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.