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Computational Chemistry for Chemistry Educators Workshop

Event Type
wifi event
Jun 7, 2021 - Jun 15, 2021   All Day
Originating Calendar
XSEDE Events Calendar

This multi-day Computational Chemistry for Chemistry Educators (CCCE) summer workshop, offered in collaboration with the Extreme Science and Engineering Discovery Environment (XSEDE, supported by National Science Foundation grant number ACI-1548562), will begin 10:00 AM (U.S. Central time) Monday, June 7 and will finish by 1:00 PM (U.S. Central time) on Tuesday, June 15. This workshop emphasizes hands-on molecular modeling and other web-based and commercial software important for incorporating computational chemistry into the undergraduate curriculum. No previous experience with molecular modeling is required. A list of topics includes:

  • Introduction to computational chemistry
  • Basis sets
  • Choice of theoretical method
  • Single point energies and geometry optimizations
  • Electron density, electrostatic potential, and reactivity predictions
  • Modeling in solution
  • Computing vibrational frequencies and thermochemical properties
  • Computing UV-Vis and NMR spectra
  • Quantitative Structure Activity Relationships (QSAR)
  • Transition states
  • Systems dynamics/chemical kinetics

Please note that there is a two-step registration for this workshop; after registering on the XSEDE portal, you will receive an email with instructions for also registering on the National Computational Science Institute website.

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