From: chemistry-request at ccl.net
To: chemistry-request at ccl.net
Date: Mon Oct 13 18:33:11 2014
Subject: 14.10.23 Webinar on "Electron and Energy Transfer in Molecules"

To be held at 2:00 p.m. - 3:00 p.m., EDT
Presentation by Dr. Joseph Subotnik.

Summary:
In this webinar, I will go over the theory of electron and energy transfer in molecules, and I will
review the definition and significance of the derivative coupling vector--i.e. those matrix elements
which mediates electronic transitions between electronic adiabats. I will show how one can generate
derivative couplings vectors in Q-Chem between either CIS or TD-DFT excited states, and I will
highlight how these derivative coupling vectors can be interpreted dynamically. As examples, we
will look at a few models of photo-excitable organic chromophores. To complete the webinar, I will
also discuss the relationship between derivative couplings and quasi-diabatic states, which can
also be generated with Q-Chem. Between these two approaches, I will demonstrate the full range
of tools and features available within Q-Chem for studying electron or energy transfer in molecules.

Dr. Joseph Subotnik got his PhD in electronic structure theory from Berkeley in 2006 with Martin
Head-Gordon, before moving to Tel-Aviv to study dynamics as a postdoc under Abe Nitzan from
2007-2009. From 2009-2010, Joe was a postdoctoral fellow at Northwestern University under
Mark Ratner. Joe joined the Department of Chemistry at the University of Pennsylvania as an
Assistant Professor in 2010, and he became an associate faculty member in 2014. His research is
focused on the intersection between electronic structure and chemical dynamics, with a special
interest in condensed phase photophysics and photochemistry.

You can visit Dr. Subotnik's research group at
http://www.sas.upenn.edu/~subotnik/Site/Home_Page.html.

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