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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:

Grieco, Christopher

Title:

RELATING NANOSCALE STRUCTURE TO ELECTRONIC FUNCTION IN ORGANIC SEMICONDUCTORS USING TIME-RESOLVED SPECTROSCOPY

Graduate Program:

Chemistry

Keywords:

organic semiconductors
time-resolved spectroscopy
optical spectroscopy
photophysics
singlet fission
block-copolymers
inorganic phosphors
triplet dynamics
polaron recombination
organic solar cells
organic solar cell materials
x-ray diffraction
triplet-triplet annihilation
ultrafast mid-infrared spectroscopy
time-resolved vibrational spectroscopy
correlated triplet pair
pentacene derivatives
transient absorption spectroscopy
crystalline films

File:

Download Grieco_C_dissertation_final.pdf

Committee Members:

John B Asbury, Dissertation Advisor/Co-Advisor
John B Asbury, Committee Chair/Co-Chair
Lasse Jensen, Committee Member
Mark Maroncelli, Committee Member
Enrique Daniel Gomez, Outside Member

Author:

Conway, Brian

Title:

MOLECULAR DYNAMICS SIMULATIONS OF IONIC LIQUIDS AND IONIC LIQUID - CONVENTIONAL SOLVENT MIXTURES

Graduate Program:

Chemistry

Keywords:

molecular dynamics
ionic liquids
classical simulation
spectroscopy
chemistry
physical chemistry
mixtures
ions
diffusion
rotation
solvation dynamics

File:

Download final_thesis.pdf

Committee Members:

Mark Maroncelli, Dissertation Advisor/Co-Advisor
Mark Maroncelli, Committee Chair/Co-Chair
Lasse Jensen, Committee Member
William Noid, Committee Member
Janna Maranas, Outside Member

Author:

Van Burns, Emma Nicholson

Title:

Rate enhancement of chemical reactions using nanoscale heating generated by the photothermal effect of gold nanoparticles

Graduate Program:

Chemistry

Keywords:

photothermal heating
polyurethane
kinetics
gold nanoparticles
localized surface plasmon resonance
plasmonic heating
photothermal effect

File:

Download YourName-Dissertation.pdf

Committee Members:

Benjamin James Lear, Dissertation Advisor/Co-Advisor
Benjamin James Lear, Committee Chair/Co-Chair
Mark Maroncelli, Committee Member
Lasse Jensen, Committee Member
Noel Christopher Giebink, Outside Member

Author:

Lebold, Kathryn

Title:

A Dual Potential Approach for Modeling Structure and Energetics with Coarse-Grained Models

Graduate Program:

Chemistry

Keywords:

coarse-graining
dual-potential
transferability
representability
thermodynamics

File:

Download Lebold-Dissertation.pdf

Committee Members:

Will Noid, Dissertation Advisor/Co-Advisor
Will Noid, Committee Chair/Co-Chair
Lasse Jensen, Committee Member
Mark Maroncelli, Committee Member
Adrianus C Van Duin, Outside Member

Author:

De Lyser, Michael

Title:

Systematic Coarse-Graining of Interfaces

Graduate Program:

Chemistry

Keywords:

Molecular Dynamics
Structure Based Coarse-Graining
Interfaces
Local Density Potentials

File:

Download DeLyser-Dissertation.pdf

Committee Members:

William George Noid, Dissertation Advisor/Co-Advisor
William George Noid, Committee Chair/Co-Chair
Lasse Jensen, Committee Member
Mark Maroncelli, Committee Member
Kristen Fichthorn, Outside Member
Philip C Bevilacqua, Program Head/Chair

Author:

Saladin, Marissa

Title:

Electron Transfer in Ionic Liquids: Intramolecular and Transer-to-Solvent Reactions

Graduate Program:

Chemistry

Keywords:

electron transfer
ionic liquids
ultrafast spectroscopy

File:

Download Saladin_Dissertation.pdf

Committee Members:

Mark Maroncelli, Dissertation Advisor/Co-Advisor
Mark Maroncelli, Committee Chair/Co-Chair
John B Asbury, Committee Member
Lasse Jensen, Committee Member
John H Golbeck, Outside Member
Philip C Bevilacqua, Program Head/Chair