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Direct Simulation of Proton-Coupled Electron Transfer Reaction Dynamics and Mechanisms

Citation

Kretchmer, Joshua S. (2015) Direct Simulation of Proton-Coupled Electron Transfer Reaction Dynamics and Mechanisms. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z98913T5. http://resolver.caltech.edu/CaltechTHESIS:01202015-085910230

Abstract

Proton-coupled electron transfer (PCET) reactions are ubiquitous throughout chemistry and biology. However, challenges arise in both the the experimental and theoretical investigation of PCET reactions; the rare-event nature of the reactions and the coupling between quantum mechanical electron- and proton-transfer with the slower classical dynamics of the surrounding environment necessitates the development of robust simulation methodology. In the following dissertation, novel path-integral based methods are developed and employed for the direct simulation of the reaction dynamics and mechanisms of condensed-phase PCET.

Item Type:Thesis (Dissertation (Ph.D.))
Subject Keywords:Charge Transfer, Molecular Dynamics, Non-adiabatic Dynamics, Proton Transfer, Electron Transfer
Degree Grantor:California Institute of Technology
Division:Chemistry and Chemical Engineering
Major Option:Chemistry
Thesis Availability:Public (worldwide access)
Research Advisor(s):
  • Miller, Thomas F.
Thesis Committee:
  • Marcus, Rudolph A. (chair)
  • Okumura, Mitchio
  • Gray, Harry B.
  • Miller, Thomas F.
Defense Date:17 December 2014
Record Number:CaltechTHESIS:01202015-085910230
Persistent URL:http://resolver.caltech.edu/CaltechTHESIS:01202015-085910230
DOI:10.7907/Z98913T5
Default Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8756
Collection:CaltechTHESIS
Deposited By: Joshua Kretchmer
Deposited On:27 Jan 2015 22:41
Last Modified:02 Oct 2017 19:25

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