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. https://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.

Thesis Files