From: chemistry-request at
To: chemistry-request at
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"
Time:  1pm - 2pm EST

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 
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