CCL Home Page
Up Directory CCL 14.02.19 Webinar Presentation by Prof. Ryan P. Steele entitled, "Beyond critical points: Ab initio dynamics and sampling in Q-Chem"
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Wed Feb 5 13:57:34 2014
Subject: 14.02.19 Webinar Presentation by Prof. Ryan P. Steele entitled, "Beyond critical points: Ab initio dynamics and sampling in Q-Chem"
Registration:  https://attendee.gotowebinar.com/register/1047688702479653378
Time:  1pm - 2pm EST

Summary:  
This webinar will cover the methodology available to Q-Chem users for making molecules move. 
While the "bread and butter" of Q-Chem remains its ability to solve for static electronic properties, 
many other quantities of interest involve the motion of nuclei. Real-time dynamics, anharmonic 
spectroscopy, and thermodynamic ensembles require the user to move beyond critical points and 
explicitly include non-local nuclear motion. The webinar will address features available in Q-Chem 
for both classical and quantum mechanical nuclear motion, including new features unique to 
Q-Chem that notably accelerate calculations for dynamics and sampling. 


Ryan P. Steele is an assistant professor of chemistry in the Henry Eyring Center for Theoretical 
Chemistry at the University of Utah. His research group develops new electronic structure theory 
methods in the context of chemical dynamics, spectroscopy, and catalysis. This focus leads to 
applications in solar energy catalysis, biological ions, and fundamental studies of ion/radical 
solvation.
NOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
All @ signs were changed to !=! to fight spam. Before you send e-mail, you need to change !=! to @
For example: change joe!=!big123comp.com to joe@big123comp.com
Please let colleagues know about conference listingts at Computational Chemistry List Conference Page at http://www.ccl.net/chemistry/a/conferences/.

Please help: If you find this conference list useful but you noticed some conference missing, please consider including it here by using the Conference Submission Page. It is free but your support is welcome. You will help others!!!

Modified: Wed Feb 5 18:57:34 2014 GMT
Page accessed 1461 times since Wed Feb 5 18:54:07 2014 GMT

Please help maintain CCL: If you found that your conference is listed here, please consider supporting CCL as a Supporting Member or use other Paid Services of CCL to ensure the continuation of this useful service. We cannot do it without your help.