Molecular Modeling and Electronic Structure Calculations

By George C. Schatz, Baudilio Tejerina, Shelby Hatch, Jennifer Roden

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Abstract

This is a purely computational project that is concerned with using the nanoHUB tool QC-Lab to create and optimize molecules, and to study their spectroscopic and structural properties. The molecules studied are generally small molecules of interest to atmospheric chemistry, however the tool can be used for applications in nanoscience, and there are followup projects (not appropriate for freshman) that study the properties of carbon nanotubes and molecules important in vision.

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Researchers should cite this work as follows:

  • George C. Schatz; Baudilio Tejerina; Shelby Hatch; Jennifer Roden (2017), "Molecular Modeling and Electronic Structure Calculations," https://nanohub.org/resources/26454.

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