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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