OSCER users,

Forwarding from the National Computational Science Institute.

Please reply directly to them, and please feel free to
forward to anyone who may be interested and appropriate.

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SUMMARY:

ONLINE WORKSHOP
Computational Chemistry for Chemistry Educators
A Program of the National Computational Science Institute
Mon June 13 – Tue June 21 2022
Contact: Dr. Shawn Sendlinger ([log in to unmask])
http://www.computationalscience.org/ccce/

DETAILS:

This online 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 ONLINE at 10:00 AM (Eastern) Monday,
June 13 and will finish by ~1:00PM on Tuesday, June 21.

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
* Choice of Theoretical Method
* Electron Density, Electrostatic Potential, and Reactivity
Predictions
* Computing Vibrational Frequencies and Thermochemical Properties
* Quantitative Structure Activity Relationships (QSAR)
* Systems Dynamics/Chemical Kinetics
* Basis Sets
* Single Point Energies and Geometry Optimizations
* Modeling in Solution
* Computing UV-Vis and NMR Spectra
* Transition States

A more detailed description of these topics can be found at

http://www.computationalscience.org/ccce/

Registration for the limited number of seats is open and can
be accessed at the XSEDE User Portal:

https://portal.xsede.org/course-calendar/-/training-user/class/2728/session/4455/register

New visitors to this site will need to create an account
in order to register.

The workshop will provide online, hands-on access to
state-of-the-art computational chemistry tools, and will also
guide participants to sites where many other useful tools may
be downloaded for free.

There is no charge for the workshop.

Online presentations and discussion will be conducted via Zoom.

Participants will also have access to all course materials
via a dedicated Moodle site for the workshop.

There will be a stipend available for qualified participants
who are present for the entire workshop and participate
in all surveys.

For further information, contact Dr. Shawn Sendlinger
([log in to unmask]).