Computational Chemistry for Chemistry Educators Workshop

06/01/2020 09:00 - 06/05/2020 12:00 EDT
in person (Mount Saint Mary College)
Registration open date
03/06/2020 09:00 EST
Registration close date
04/10/2020 19:00 EDT
Class size restriction
21 registrants

(8 spots left)


0 registrants

Contact Information
Shawn Sendlinger
Contact phone
Contact email
etbell, bradston, kjc42, ssendlin
Mount Saint Mary College
330 Powell Ave
Newburgh, NY 12550

This five-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), and Mount Saint Mary College will begin 9:00 AM Monday, June 1 and will finish by Noon on Friday, June 5. 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.

Register for this session  
Posted: 02/25/2020 16:16 UTC