Academic Catalog 2022–2023

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CHM425 Computational Chemistry

[0–4, 2 cr.]

This course is a hands-on computer laboratory course that covers the practical aspects of computational chemistry as applied in chemical structure and chemical dynamics calculations. Methods cover molecular mechanics, semi-empirical, ab-initio, molecular dynamics, and statistical mechanics. Calculations range from optimizations (ground, excited, and transition state) and conformational searching to structure-property relationships.

Prerequisite: Junior standing