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Author:

Mayernick, Adam David

Title:

Hydrocarbon Conversion Catalysis on Ceria-based Mixed Metal Oxides

Graduate Program:

Chemical Engineering

Keywords:

Density Functional Theory
Palladium
Catalysis
Ceria
Hydrocarbon Oxidation

File:

Download MAYERNICK_PHDTHESIS.pdf

Committee Members:

Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
Robert Martin Rioux Jr., Committee Member
Adrianus C Van Duin, Committee Member

Author:

Younker, Jarod Michael

Title:

Development and Application of Optimizations in Computational Chemistry

Graduate Program:

Chemistry

Keywords:

Chloroperoxidase
P450
Rate Equations
Principal Components Analysis
Numerical Optimizations
Adomian Decomposition
Density Functional Theory
Ribonucleotide Reductase

File:

Download JarodYounker-Dissertation.pdf

Committee Members:

Michael Thomas Green, Dissertation Advisor/Co-Advisor
Michael Thomas Green, Committee Chair/Co-Chair
Joseph M Bollinger Jr., Committee Member
Carsten Krebs, Committee Member
Philip C. Bevilacqua, Committee Member
James David Kubicki, Committee Member

Author:

Byun, Young-moo

Title:

First-principles Theoretical Studies of Carbon Nanomaterials and New Data Analysis Methods for Catalytic Platinum Microswimmers

Graduate Program:

Physics

Keywords:

Fullerene
Fluorographene
Density Functional Theory
GW Approximation
Microswimmer
Chemotaxis

File:

Download Young-Moo_Byun-Dissertation.pdf

Committee Members:

Vincent Henry Crespi, Dissertation Advisor/Co-Advisor
Vincent Henry Crespi, Committee Chair/Co-Chair
Milton Walter Cole, Committee Member
Renee Denise Diehl, Committee Member
Eric M Mockensturm, Committee Member
Richard Wallace Robinett, Committee Member

Author:

Iordanov, Ivan Olegov

Title:

Theoretical Modelling of Photoelectron Spectroscopy of Transition Metal Clusters

Graduate Program:

Physics

Keywords:

Photo-electron Spectroscopy
Density Functional Theory
Molecular Clusters
Franck-Condon Factors
Vibrational States

File:

Download Ivan_Iordanov_thesis_postreview_final.pdf

Committee Members:

Jorge Osvaldo Sofo, Dissertation Advisor/Co-Advisor
Jorge Osvaldo Sofo, Committee Chair/Co-Chair
Vincent Henry Crespi, Committee Member
Gerald Dennis Mahan, Committee Member
Albert Welford Castleman Jr., Committee Member

Author:

Krcha, Matthew David

Title:

Cleanup of Biomass Gasification Effluent Using M-doped Ceria Catalysts

Graduate Program:

Chemical Engineering

Keywords:

Density Functional Theory
Catalysis
Ceria
Dopant
Hydrocarbon
Sulfur

File:

Download MatthewKrchaDissertation.pdf

Committee Members:

Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Robert Martin Rioux Jr., Committee Member
Scott Thomas Milner, Committee Member
Adrianus C Van Duin, Committee Member

Author:

Xu, Enshi

Title:

COMPUTATIONAL STUDY OF CARBON NANOMATERIALS: NANOTHREADS AND NANOPOROUS CARBON

Graduate Program:

Physics

Keywords:

Nanothread
Density Functional Theory
Carbon Nano-materials
Schwarzites
Raman Spectroscopy

File:

Download Dissertation_Enshi_July8.pdf

Committee Members:

Vincent Henry Crespi, Dissertation Advisor/Co-Advisor
Mauricio Terrones Maldonado, Committee Member
Jorge Osvaldo Sofo, Committee Member
John V. Badding, Outside 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:

Munro, Jason

Title:

Discovering Minimum Energy Pathways via Distortion Symmetry Groups

Graduate Program:

Materials Science and Engineering

Keywords:

Symmetry
Minimum Energy Pathways
Nudged Elastic Band
Density Functional Theory
Ferroelectric Switching

File:

Download JasonMunroDissertation.pdf

Committee Members:

Ismaila Dabo, Dissertation Advisor/Co-Advisor
Ismaila Dabo, Committee Chair/Co-Chair
Venkatraman Gopalan, Committee Member
Long-Qing Chen, Committee Member
Gerald Knizia, Outside Member

Author:

Wang, Tao

Title:

THEORY OF NANOTHREADS: ENUMERATION, STRUCTURE IDENTIFICATION, AND PROPERTIES

Graduate Program:

Physics

Keywords:

Nanothreads
Density Functional Theory
Enumeration
Structure Identification
Solid State NMR

File:

Download Dissertation_TaoWang.pdf

Committee Members:

Vincent H.Crespi, Dissertation Advisor/Co-Advisor
Vincent Henry Crespi, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
John V Badding, Committee Member
Adrianus C Van Duin, Outside Member

Author:

Maheshwari, Sharad

Title:

Interfacial Design Strategies for Enhanced Nitrogen Reduction Electrocatalysis

Graduate Program:

Chemical Engineering

Keywords:

Electrocatalysis
Density Functional Theory
Electrochemical Nitrogen Reduction
Interfacial Effects
Computational Catalysis
Electrokinetics

File:

Download Final_Thesis_Sharad_Maheshwari.pdf

Committee Members:

Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Scott Thomas Milner, Committee Member
Robert Rioux, Committee Member
Thomas E Mallouk, Outside Member
Ismaila Dabo, Outside Member
Phillip E Savage, Program Head/Chair

Author:

Almishal, Saeed

Title:

Using First-Principles Calculations and Molecular Dynamics to Investigate the Properties of Cesium-Based Halide Perovskites for Photovoltaic Applications

Graduate Program:

Mechanical Engineering

Keywords:

First-principles calculations
Density Functional Theory
Molecular Dynamics
Cs-based halide perovskite
Ge-based halide perovskite
structural properties
phase transformation
photovoltaic perovskites
electronic properties

File:

Download Saeed_Almishal_s_Thesis.pdf

Committee Members:

Ola Hamada Rashwan, Thesis Advisor/Co-Advisor
Brian Allen Maicke, Committee Member
Abdallah Ramini, Committee Member
Rick Ciocci, Special Signatory

Author:

Santos, Alyssa

Title:

An Exploration of Potential Energy Surfaces with an Application in N-Heterocyclic Carbenes on Metal Nanoparticles

Graduate Program:

Chemistry

Keywords:

Potential Energy Surface
Geometry Optimization
Density Functional Theory
N-heterocyclic Carbenes
Metal Nanoparticles
Sigma Donation
Pi Backbonding
Graduate Education

File:

Download Alyssa_Santos_Dissertation.pdf

Committee Members:

Gerald Knizia, Chair & Dissertation Advisor
Lasse Jensen, Major Field Member
Susan Sinnott, Major Field Member
Adri van Duin, Outside Unit & Field Member
Philip Bevilacqua, Program Head/Chair

Author:

Chen, Ran

Title:

Understanding Surface-enhanced Raman Scattering Using a Raman Bond Model

Graduate Program:

Chemistry

Keywords:

Surface-enhanced Raman Scattering
Plasmonics
Raman Bond Model
Electronic Structure Methods
Density Functional Theory

File:

Download RanChen-PSUThesis.pdf

Committee Members:

Benjamin Lear, Major Field Member
William Noid, Major Field Member
Lasse Jensen, Chair & Dissertation Advisor
Michael Janik, Outside Unit & Field Member
Philip Bevilacqua, Program Head/Chair

Author:

Ostervold, Lars

Title:

Fundamental Electrocatalysis Design for Glucose Upgrading

Graduate Program:

Chemical Engineering

Keywords:

Electrocatalysis
Operando Raman Spectroscopy
X-ray Absorption Spectroscopy
Density Functional Theory
Biomass Upgrading

File:

Download Dissertation_Ostervold_Final.pdf

Committee Members:

Seong Kim, Professor in Charge/Director of Graduate Studies
Simon Bare, Special Member
Ezra Clark, Co-Chair & Dissertation Advisor
Lauren Greenlee, Major Field Member
Michael Janik, Co-Chair & Dissertation Advisor
Michael Hickner, Outside Unit & Field Member

Author:

Paz Soldan Palma, Jorge

Title:

Thermodynamic modeling of alkaline and rare earth metal with antimonides for applications in power generation

Graduate Program:

Materials Science and Engineering

Keywords:

CALPHAD
Density Functional Theory
Modified Quasichemical Model
Radioisotope Thermoelectric Generator
Nuclear waste recycling

File:

Download Paz_Soldan_Palma_Jorge-Dissertation.pdf

Committee Members:

Zi-Kui Liu, Chair & Dissertation Advisor
Kristen Fichthorn, Outside Unit & Field Member
John Mauro, Major Field Member
Ismaila Dabo, Major Field Member
John Mauro, Program Head/Chair

Author:

Koehler, Stephen

Title:

Rational Design and Synthesis of Sequence Defined Donor-Acceptor Poly(arylenevinylene)s as Singlet Fission Materials

Graduate Program:

Chemistry

Keywords:

Conjugated Polymers
Singlet Fission
Ring-Opening Metathesis Polymerization
Density Functional Theory
Molecular Switches

File:

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Committee Members:

Enrique Gomez, Outside Unit & Field Member
Elizabeth Elacqua, Chair & Dissertation Advisor
John Asbury, Major Field Member
Michael Hickner, Major Field Member
Philip Bevilacqua, Program Head/Chair

Author:

Bachman, Ridge

Title:

Assessing the Impact of Electrode Oxidation on Vanadium Redox Flow Battery Performance Through Experimentation and Modeling

Graduate Program:

Mechanical Engineering

Keywords:

Electrochemistry
Redox Flow Battery
Density Functional Theory
Energy Storage Density
Carbon Electrodes

File:

Login to Download

Committee Members:

Isaac Gamwo, Special Member
Donghai Wang, Major Field Member
Serguei Lvov, Outside Unit & Field Member
Chris Rahn, Major Field Member
Derek Hall, Chair & Dissertation Advisor
Robert Kunz, Professor in Charge/Director of Graduate Studies