Molecular Modeling and Electronic Structure Calculations with QC-Lab

By George C. Schatz1; Baudilio Tejerina1; Shelby Hatch1; Jennifer Roden1

1. Northwestern University

Published on

Abstract

Run the Tool: QC-LAB 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.

Cite this work

Researchers should cite this work as follows:

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

    BibTex | EndNote

Submitter

Tanya Faltens

Purdue University

Tags