CHEM 431
Computational Chemistry for Chemists and Biochemists
Winter 2023
Topics
- Potential-energy surfaces and optimization
- Molecular mechanics and force fields
- Electronic structure theory
- Hartree–Fock and density-functional methods
- Electron correlation
- Reaction kinetics and thermochemistry
- Monte Carlo methods
- Molecular dynamics
- Periodic systems
- Reaction dynamics
Readings
- Frank Jensen, Introduction to Computational Chemistry. Wiley, 2017.
- Rappé and Casewit, Molecular Mechanics Across Chemistry. University Science Books, 1997.
- Levine, Quantum Chemistry. Prentice Hall, 1991.
- Allen and Tildesley, Computer Simulation of Liquids. Oxford University Press, 1989.
- Steinfeld, Francisco and Hase, Chemical Kinetics and Dynamics. Prentice Hall, 1989.
Sources
- Course catalogue ↗2026–2027
- Syllabus or course outline ↗Winter 2023
- Historical Winter 2023 outline. Books appear under suggested readings/relevant books; no required textbook. Graduate cross-listing includes more advanced mathematical concepts.