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1. QUANTUM MECHANICAL METHODS FOR CALCULATING PROTON TUNNELING SPLITTINGS AND PROTON-COUPLED ELECTRON TRANSFER VIBRONIC COUPLINGS

open_access
Open Access
Author:
Skone, Jonathan H
Title:
QUANTUM MECHANICAL METHODS FOR CALCULATING PROTON TUNNELING SPLITTINGS AND PROTON-COUPLED ELECTRON TRANSFER VIBRONIC COUPLINGS
Graduate Program:
Chemistry
Keywords:
electronically nonadiabatic
nonorthogonal configuration interaction
tunneling splitting
proton-coupled electron transfer
vibronic coupling
kinetic isotope effect
semiclassical method
proton transfer
File:
Download jhskone-dissertation.pdf
Committee Members:
Sharon Hammes Schiffer, Committee Chair/Co-Chair
James Bernhard Anderson, Committee Member
Mark Maroncelli, Committee Member
Kristen Ann Fichthorn, Committee Member

2. PROTON–COUPLED ELECTRON TRANSFER REACTIONS: THEORETICAL INSIGHT INTO EXPERIMENTAL RESULTS

open_access
Open Access
Author:
Ludlow, Michelle Kathryn
Title:
PROTON–COUPLED ELECTRON TRANSFER REACTIONS: THEORETICAL INSIGHT INTO EXPERIMENTAL RESULTS
Graduate Program:
Chemistry
Keywords:
PCET
vibronic coupling
KIE
quinol oxidation
phenoxyl/phenol
Tafel plot
File:
Download Ludlow_Thesis.pdf
Committee Members:
Sharon Hammes Schiffer, Dissertation Advisor/Co-Advisor
Sharon Hammes Schiffer, Committee Chair/Co-Chair
James Bernhard Anderson, Committee Member
Carsten Krebs, Committee Member
Vincent Henry Crespi, Committee Member