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Direct simulation of electron transfer and proton-coupled electron transfer dynamics in the condensed-phase

Miller, Thomas F. (2012) Direct simulation of electron transfer and proton-coupled electron transfer dynamics in the condensed-phase. In: 244th ACS National Meeting & Exposition, August 19-23, 2012, Philadelphia, PA. http://resolver.caltech.edu/CaltechAUTHORS:20120821-154507047

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Abstract

The talk will discuss recent developments in the simulation of coupled electronic and nuclear dynamics in condensed-phase chem. reactions [1-5]. In particular, we will discuss the use of ring polymer mol. dynamics, semiclassical methods, and exact quantum methods to characterize electron transfer and proton coupled electron transfer reaction dynamics.


Item Type:Conference or Workshop Item (Paper)
Record Number:CaltechAUTHORS:20120821-154507047
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120821-154507047
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33423
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:27 Aug 2012 23:16
Last Modified:27 Aug 2012 23:16

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