|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!!!
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