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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

Author:

Stagliano, Michael C.

Title:

Strategies for Lipid Identification, Profiling, and Quantification using Mass Spectrometry

Graduate Program:

Chemistry

Keywords:

Lipid Fragmentation
Mass Spectrometry
Lipid Discovery

File:

Download Dissertation_final_MCS.pdf

Committee Members:

Mark Maroncelli, Dissertation Advisor/Co-Advisor
Mark Maroncelli, Committee Chair/Co-Chair
Alan James Benesi, Committee Member
James Bernhard Anderson, Committee Member
Douglas D Archibald, Committee Member
A Daniel Jones, Committee Member

Author:

Wilson, Matthew Clifford

Title:

INVESTIGATIONS IN QUANTUM MONTE CARLO

Graduate Program:

Chemistry

Keywords:

helium cluster
quantum Monte Carlo
C10

File:

Download Thesis.pdf

Committee Members:

James Bernhard Anderson, Committee Chair/Co-Chair
Mark Maroncelli, Committee Member
John V Badding, Committee Member
Jainendra Jain, Committee Member

Author:

O'Connor, Patrick Dennis

Title:

Direct numerical investigation of detonation waves using a Monte Carlo method

Graduate Program:

Chemistry

Keywords:

DSMC
Monte Carlo
detonation

File:

Download pdo-dissertation.pdf

Committee Members:

James Bernhard Anderson, Committee Chair/Co-Chair
Lyle Norman Long, Committee Member
Albert Welford Castleman Jr., Committee Member
Mark Maroncelli, Committee Member

Author:

Liang, Min

Title:

Solvation and electron transfer in ionic liquids

Graduate Program:

Chemistry

Keywords:

Solvation dynamics
ionic liquids
bimolecular electron transfer

File:

Download Min_Liang_final_dissertation.pdf

Committee Members:

Mark Maroncelli, Dissertation Advisor/Co-Advisor
Mark Maroncelli, Committee Chair/Co-Chair
James Bernhard Anderson, Committee Member
John B Asbury, Committee Member
John H Golbeck, Committee Member

Author:

Nangia, Shivangi

Title:

Monte Carlo simulations of enzyme catalyzed single and multistep reactions

Graduate Program:

Chemistry

Keywords:

Monte Carlo
enzyme catalyzed reactions
activation energy
temperature
diffusion
colocalization

File:

Download Shivangi_Nangia_dissertation_final.pdf

Committee Members:

James Bernhard Anderson, Dissertation Advisor/Co-Advisor
Mark Maroncelli, Committee Member
Lasse Jensen, Committee Member
Adrianus C Van Duin, Committee Member

Author:

Kucher, Andrew

Title:

Femtosecond Infrared Lasers Applied to Fundamental and Bio-imaging Studies in Time-of-flight Secondary Ion Mass Spectrometry

Graduate Program:

Chemistry

Keywords:

SIMS
SNMS
SFI
LPI
Estradiol
Imaging
Botryococcus braunii

File:

Download A_Kucher_Dissertation_Final.pdf

Committee Members:

Nicholas Winograd, Dissertation Advisor/Co-Advisor
Nicholas Winograd, Committee Chair/Co-Chair
James Bernhard Anderson, Committee Member
Mark Maroncelli, Committee Member
Wayne Roger Curtis, Committee Member

Author:

Breffke, Jens

Title:

Ultrafast molecular rotor and proton transfer dynamics in solution

Graduate Program:

Chemistry

Keywords:

fluorescence
solvent effect
ultrafast spectroscopy
malononitriles
Thioflavin T
4-diethylamino-3-hydroxyflavone

File:

Download Dissertation_Breffke.pdf

Committee Members:

Mark Maroncelli, Dissertation Advisor/Co-Advisor
Mark Maroncelli, Committee Chair/Co-Chair
John B Asbury, Committee Member
James Bernhard Anderson, Committee Member
John H Golbeck, Committee Member