Course Calendar

Computational Chemistry for Chemistry Educators Workshop

06/07/2021 10:00 - 06/15/2021 13:00 EDT
Registration open date
04/06/2021 12:00 EDT
Registration close date
05/14/2021 20:00 EDT
Class size restriction
50 registrants

(0 spots left)


12 registrants

Contact Information
Shawn Sendlinger
Contact phone
Contact email
etbell, bradston, ssendlin, kjc42
Virtual Event

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 Monday, June 7 and will finish by 1:00 PM 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 here on the XSEDE portal, you will receive an email with instructions for also registering on the National Computational Science Institute website.

This session has ended.
Posted: 02/25/2020 16:16 UTC