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.

Researchers should cite this work as follows:

• Jeffrey C Grossman, Elif Ertekin (2008), "Computational Nanoscience, Lecture 28: Wish-List, Reactions, and X-Rays.," https://nanohub.org/resources/4578.

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1. computational materials science
2. computational science/engineering
3. density functional theory (DFT)