Session: Molecular Modeling with Spartan


Monday, August 20, 2007

12:00 PM-2:30 PM BCEC -- Room 101
Molecular Modeling with Spartan

Sponsor: Wavefunction, Inc., Booths 813, 815. Instructor: Dr. Warren J. Hehre. 12:00-2:30PM. This hands-on course provides an introduction to the application of molecular mechanics and quantum chemical methods to determine molecular shape, structure, energies and properties. Topics include: Description/examples of common molecular modeling tasks; Applications describing molecular structure, properties, reactivity and selectivity; Graphical models for the prediction/analysis of properties, reactivity and selectivity; Calculation of Spectra (IR, UV/vis and NMR); Performance assessment of molecular mechanics and quantum chemical methods. All attendees will receive fully functional evaluation versions of Spartan for Windows, Macintosh, or Linux.