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Computational Nanoscience, Lecture 28: Wish-List, Reactions, and X-Rays.

By Jeffrey C Grossman1, Elif Ertekin2

1. Massachusetts Institute of Technology 2. University of Illinois at Urbana-Champaign

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Abstract

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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University of California, Berkeley

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Researchers should cite this work as follows:

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

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