After a brief interlude for class feedback on the course content and suggestions for next semester, we turn to modeling chemical reactions. We describe chain-of-state methods such as the Nudged Elastic Band for determining energy barriers. The use of empirical, QM/MM methods are described. We give some examples of Hartree Fock and DFT methods applied to determining dissociation energies, and show where these methods can fail.
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Researchers should cite this work as follows:
- computational materials
- computational science/engineering
- density function theory