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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:

Kennedy, Paul Earl

Title:

Molecular Dynamics Investigations of Energetic Cluster Bombardment of Metal-organic Interfaces and Organic Solids

Graduate Program:

Chemistry

Keywords:

molecular dynamics simulations
MD
cluster bombardment
C60
secondary ion mass spectrometry
SIMS

File:

Download Thesis_Paul_Kennedy_Final.pdf

Committee Members:

Barbara Jane Garrison, Committee Chair/Co-Chair
Lasse Jensen, Committee Member
Adrianus C Van Duin, Committee Member
Nicholas Winograd, Committee Member
Barbara Jane Garrison, Dissertation Advisor/Co-Advisor

Author:

Goverapet Srinivasan, Sriram

Title:

Hyperthermal Oxidation and Pyrolysis of Carbon based Materials: Chemistry and Dynamics using the Reaxff Reactive Force Field

Graduate Program:

Mechanical Engineering

Keywords:

ReaxFF
Graphite oxidation
Diamond oxidation
Fullerene fragmentation
Gas surface interaction
hyperthermal etching

File:

Download Sriram_thesis.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Zoubeida Ounaies, Committee Member
Randy Lee Vander Wal, Committee Member
Lasse Jensen, Committee Member

Author:

Zou, Chenyu

Title:

Development and Application of the ReaxFF Potential for Heterogeneous Catalysis and Metal Oxidation: Toward the Dynamic Sampling of Large Free Energy Surface

Graduate Program:

Mechanical Engineering

Keywords:

ReaxFF
Heterogeneous Catalysis
Metal Oxidation and Diffusion

File:

Download mythesis.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Michael John Janik, Committee Member
Donghai Wang, Committee Member
Lasse Jensen, Committee Member

Author:

Moore, Justin Edward

Title:

Describing the Electronic Structure of Molecules on Metal Surfaces

Graduate Program:

Chemistry

Keywords:

Electronic Structure
DFT
SERS
LC Functionals
Orbital Renormalization
QMR

File:

Download JustinMoore-PSUThesis.pdf

Committee Members:

Lasse Jensen, Dissertation Advisor/Co-Advisor
Lasse Jensen, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Benjamin James Lear, Committee Member
Gerald Knizia, Committee Member

Author:

Chulhai, Dhabih Vishaal

Title:

INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING

Graduate Program:

Chemistry

Keywords:

Spectroscopy
Surface Enhancement
Raman
SERS
Field Gradients
Plasmon
Nanoparticles
TERS
DFT
Subsystem DFT
Frozen Density Embedding
TDDFT
Density Functional Theory

File:

Download DhabihChulhai-PSUThesis.pdf

Committee Members:

Lasse Jensen, Dissertation Advisor/Co-Advisor
Lasse Jensen, Committee Chair/Co-Chair
Miriam Arak Freedman, Committee Member
William George Noid, Committee Member
Adrianus C Van Duin, Outside Member

Author:

Islam, Md Mahbubul

Title:

Reactive Molecular Dynamics Simulations of Lithium Secondary Batteries - Interfaces and Electrodes

Graduate Program:

Mechanical Engineering

Keywords:

eReaxFF
ReaxFF
Reactive molecular dynamics
Solid eletrolyte interphase
Lithium-sulfur battery
Lithium-ion battery

File:

Download dissertation_Mahbub.pdf

Committee Members:

Adrianus C Van Duin, Dissertation Advisor/Co-Advisor
Adrianus C Van Duin, Committee Chair/Co-Chair
Donghai Wang, Committee Member
Hosam Kadry Fathy, Committee Member
Lasse Jensen, 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:

Peels, Mieke

Title:

Development of Integration Techniques for Semiempirical Quantum Chemistry Methods and Density Functional Theory

Graduate Program:

Chemistry

Keywords:

quantum chemistry
theoretical chemistry
density functional theory

File:

Download Mieke_Peels_Dissertation_-_Final_Submission.pdf

Committee Members:

Gerald Knizia, Dissertation Advisor/Co-Advisor
Gerald Knizia, Committee Chair/Co-Chair
Benjamin James Lear, Committee Member
Lasse Jensen, Committee Member
Adrianus C Van Duin, Outside Member
Philip C Bevilacqua, Program Head/Chair