Computational Chemistry Resources

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    Computational (Chemistry Education)

    • Online/Downloadable Visualization Resources

      • Chime: Browser plug-in, free download, requires registration - example site

      • Jmol: Free download. The Jmol Applet runs inside a web browser and allows interactive viewing of structures on web pages - IR spectroscopy example. The Jmol application is a stand-alone program that runs on your computer and can be used to open appropriate file types for interactive viewing - more examples.

      • Collections:

        • ReciprocalNet: A distributed crystallography network. Look at the Common Molecules link.

        • Protein Data Bank: Contains the structures of over 70,000 proteins, nucleic acids, and other biomolecules. They can be viewed in various formats (Chime, Jmol, etc.). Their Molecule of the Month feature provides guided tours of the structure and function of many entries in the database.

        • Journal of Chem. Ed. Featured Molecules is a library of interactive images (Chime, Jmol) that are linked to articles in the journal.

      • Free Molecular Drawing and Viewing Software:

        • ACD ChemSketch/3D: Free download (once you are registered). Can draw 2D structures and convert into 3D. Energy minimization is performed using molecular mechanics.

      • Computational Science Education Reference Desk (CSERD): Search "Ideal Gas" > Molecular Model for an Ideal Gas. Try other searches ("Electrochemistry", etc.).

      • Virtual Lab: Instructor resources

      • Molecular Workbench: Free download, or use online version.

    (Computational Chemistry) Education

    • UIUC/ICLCS WebMO:
      Username: psc## - (## = 01 - 30)
      Password: chemistry

    • Chemical Kinetics (System Dynamics), free download:

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