|CCL 12.10.30 WEBINAR: Exploring Reaction Paths Using the Freezing String Method, 4PM EST, October 30, 2012|
From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Tue Oct 23 22:10:02 2012
Subject: 12.10.30 WEBINAR: Exploring Reaction Paths Using the Freezing String Method, 4PM EST, October 30, 2012
Dear Colleagues: We invite you to attend our online webinar series "Exploring Chemistry with Q-Chem". The first talk "Exploring Reaction Paths Using the Freezing String Method" will be presented by Prof. Martin Head-Gordon on October 30, 2012, at 4:00 p.m. EST. To attend this webinar, please register here http://www.q-chem.com/qchem-website/webinar_1_MHG.html. Summary: For many computational chemists and biologists, it is critically important to efficiently locate transition states in a chemical/biochemical reaction which enables them to accurately predict kinetic constants. In this webinar, we will present a simple and yet powerful method: the freezing string method to construct an approximate reaction path between a pair of known reactant and product. The highest-energy point along the approximate reaction path can then be used as an initial guess for subsequent refinement of the transition state structure. We will demonstrate the use and efficiency of the freezing string method with 2'-butoxide formation in zeolite. Presenter: Prof. Martin Head-Gordon is the Kenneth S. Pitzer Distinguished Professor of Chemistry at the University of California at Berkeley and the Scientific Advisor to Q-Chem, Inc. Dr. Head-Gordon's research group centers on the development of new electronic structure theory methods, and their implementation as efficient computer algorithms. He is recognized with many awards, such as the Medal of the International Academy of Quantum Molecular Sciences (1998) and his election to the American Academy of Arts and Sciences (2011) and the American Chemical Society Fellow (2012). Best regards, The Q-Chem TeamNOTE THAT E-MAIL ADDRESSES HAVE BEEN MODIFIED!!!
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