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Author:

Saengdeejing, Arkapol

Title:

A Computational Study of Superconducting Materials: A Case Study in Carbon-Doped MgB₂

Graduate Program:

Materials Science and Engineering

Keywords:

thermodynamic modeling
density functional theory
superconductor
CALPHAD
MgB₂

File:

Download Saengdeejing-Dissertation.pdf

Committee Members:

Zi Kui Liu, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Joan Marie Redwing, Committee Member
Vincent Henry Crespi, Committee Member
Qi Li, Committee Member

Author:

Shen, Ning

Title:

STUDY OF CHEMICAL DOPING OF GRAPHENE ON AMORPHOUS SILICA, ELECTRONIC PROPERTIES OF THE GRAPHENE-FLUORINE SUPER-LATTICE AND INTERACTIONS OF GRAPHENE WITH ATOMIC FLUORINE

Graduate Program:

Physics

Keywords:

graphene fluoride
density functional theory
graphene
edge states

File:

Download ETD_Ning.pdf

Committee Members:

Jorge Osvaldo Sofo, Dissertation Advisor/Co-Advisor
Jorge O Sofo, Committee Chair/Co-Chair
Milton Walter Cole, Committee Member
Tom Mallouk, Committee Member
Melik C Demirel, Committee Member

Author:

Campen, Richard Kramer

Title:

From Angstroms to Microns: Studies of Interfaces and Macromolecules with Geochemical Implications Using Computational and Nonlinear Optical Tools

Graduate Program:

Geosciences

Keywords:

carbohydrate
colloid chemistry
second harmonic generation
density functional theory

File:

Download Campen_Dissertation_070701.pdf

Committee Members:

James David Kubicki, Committee Chair/Co-Chair
Eric Borguet, Committee Member
William Blaine White, Committee Member
Janna Kay Maranas, Committee Member
Christopher Howard House, Committee Member

Author:

Watts, Heath Donald

Title:

Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose

Graduate Program:

Geosciences

Keywords:

lignin
DFT
density functional theory
GIAO
NMR
coniferyl alcohol
biofuels

File:

Download HWatts_dissertation_complete.pdf

Committee Members:

James David Kubicki, Dissertation Advisor/Co-Advisor
Katherine Haines Freeman, Committee Member
Jennifer Macalady, Committee Member
Ming Tien, Committee Member

Author:

Suarez, Alejandro M

Title:

Theory and Simulation of Atomic Hydrogen, Fluorine, and Oxygen on Graphene

Graduate Program:

Physics

Keywords:

graphene
adsorption
surface science
density functional theory
DFT
graphane
fluorographene
graphene oxide

File:

Download AMSuarez_Thesis_2012_v22_FINAL.pdf

Committee Members:

Jorge Osvaldo Sofo, Dissertation Advisor/Co-Advisor
Jorge Osvaldo Sofo, Committee Chair/Co-Chair
Jun Zhu, Committee Member
Milton Walter Cole, Committee Member
Srinivas A Tadigadapa, Committee Member

Author:

Wang, Yuanxi

Title:

Theory of two-dimensional materials: synthesis, properties, and structural engineering

Graduate Program:

Physics

Keywords:

two-dimensional materials
density functional theory

File:

Download main.pdf

Committee Members:

Vincent Henry Crespi, Dissertation Advisor/Co-Advisor
Vincent Henry Crespi, Committee Chair/Co-Chair
Jorge Osvaldo Sofo, Committee Member
Mauricio Terrones Maldonado, Committee Member
Thomas E Mallouk, Outside Member

Author:

Morrow, Christin Palombo

Title:

Crossing Scales with Computational Tools: Applications to Divalent Silicate Dissolution

Graduate Program:

Chemistry

Keywords:

density functional theory
molecular dynamics
mineral dissolution
silicate
computational
kinetics
geochemistry

File:

Download Christin_P._Morrow_Dissertation.pdf

Committee Members:

Karl T. Mueller, Committee Chair/Co-Chair
James D. Kubicki, Committee Chair/Co-Chair
Sharon Hammes-Schiffer, Committee Member
William Noid, Committee Member
Vincent Crespi, Committee Member

Author:

Saal, James Edward

Title:

Thermodynamic Modeling of Phase Transformations and Defects: from Cobalt to Doped Cobaltate Perovskites

Graduate Program:

Materials Science and Engineering

Keywords:

ceramics
thermodynamic modeling
defect chemistry
perovskites
CALPHAD
density functional theory

File:

Download Saal-Dissertation.pdf

Committee Members:

Zi-Kui Liu, Committee Chair/Co-Chair
Long-Qing Chen, Committee Member
Clive Randall, Committee Member
Jorge Sofo, Committee Member
Michael Carolan, Committee Member

Author:

Ajayi, Oluwaseyi Adebola

Title:

Testing the Viability of Supercritical Carbon Dioxide as a Fracking Fluid by Computing its Chemical Interaction with Illite

Graduate Program:

Geosciences

Keywords:

molecular modeling
fracking
hydraulic fracturing
marcellus shale
supercritical CO2
illite
density functional theory
molecular dynamics
DFT
DFT-MD
scCO2
interfacial tension
interfacial energy
interaction energy
VASP
energy minimization

File:

Download seyi_ajayi_ms_thesis.pdf

Committee Members:

Dr. James Kubicki, Thesis Advisor/Co-Advisor
Dr. Michael Arthur, Committee Member
Dr. Derek Elsworth, Committee Member
Dr. Demian Saffer, Committee Member

Author:

Dellostritto, Mark Joseph

Title:

MODELLING THE STRUCTURE AND DYNAMICS OF H-BOND NETWORKS AT OXIDE-WATER INTERFACES: FROM NEUTRON SPECTROSCOPY TO SUM FREQUENCY GENERATION

Graduate Program:

Physics

Keywords:

water
oxide
molecular dynamics
sum frequency generation
hydrogen bond
network
neutron
polarizability
density functional theory

File:

Download Thesis_mjd1056_Final.pdf

Committee Members:

Jorge Sofo, Dissertation Advisor/Co-Advisor
Jorge Sofo, Committee Chair/Co-Chair
Milton Cole, Committee Member
Mauricio Terrones, Committee Member
Lasse Jensen, Outside Member

Author:

Mccrum, Ian Taylor

Title:

Understanding the effects of electrolyte pH and spectator ions on electrocatalysis

Graduate Program:

Chemical Engineering

Keywords:

electrocatalysis
density functional theory
hydrogen oxidation
alkaline fuel cells
specific adsorption
ion effects

File:

Download ITMcCrum_Dissertation_Final.pdf

Committee Members:

Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Michael Anthony Hickner, Committee Member
Robert Martin Rioux Jr., Committee Member
Chao-Yang Wang, Outside Member

Author:

Zhao, Jianyun

Title:

DENSITY-FUNCTIONAL THEORY AND DIFFUSION MONTE CARLO METHOD FOR FRACTIONAL QUANTUM HALL EFFECT

Graduate Program:

Physics

Keywords:

fractional quantum Hall effect
diffusion Monte Carlo
density functional theory

File:

Download Final_Dissertation.pdf

Committee Members:

Jainendra Jain, Dissertation Advisor/Co-Advisor
Jainendra Jain, Committee Chair/Co-Chair
Reka Z Albert, Committee Member
Eric W Hudson, Committee Member
Ismaila Dabo, Outside Member

Author:

Lu, Yanfu

Title:

Discovery of low-dimensional functional materials from first-principles calculations

Graduate Program:

Materials Science and Engineering

Keywords:

perovskite oxides
transition metal dichalcogenides
density functional theory
epitaxy
piezielectricity
ferroelectricity
strain engineering

File:

Download Yanfu__Kelvin__Lu_dissertation_v7.pdf

Committee Members:

Susan B Sinnott, Dissertation Advisor/Co-Advisor
Susan B Sinnott, Committee Chair/Co-Chair
Ismaila Dabo, Committee Member
Roman Engel-Herbert, Committee Member
Mauricio Terrones, Outside Member
John C Mauro, Program Head/Chair

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

Author:

Chithur Viswanathan, Shankar Ram

Title:

Ion conduction in crystalline polymer electrolytes for lithium ion batteries

Graduate Program:

Chemical Engineering

Keywords:

polymer electrolytes
lithium ion conduction
density functional theory
crystalline polymer electrolytes
lithium ion batteries
nanowhiskers
polymer dynamics
X-Ray diffraction

File:

Download Shankar_Ram_dissertation_final.pdf

Committee Members:

Xueyi Zhang, Major Field Member
Scott Milner, Major Field Member
Janna Maranas, Chair & Dissertation Advisor
Ralph Colby, Outside Unit & Field Member
Seong Han Kim, Program Head/Chair
Michael Janik, Major Field Member

Author:

Chen, Zihao

Title:

Computational Investigations into the Shape-Controlled Syntheses of Copper and Silver Nanocrystals

Graduate Program:

Chemical Engineering

Keywords:

density functional theory
interfacial phenomena
nanocrystal growth
halides
capping agents

File:

Download thesis-Zihao-Chen.pdf

Committee Members:

Seong Kim, Major Field Member
Jorge Sofo, Outside Unit & Field Member
Michael Janik, Major Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies
Kristen Fichthorn, Chair, Minor Member & Dissertation Advisor

Author:

Goff, James

Title:

Multiscale Modeling of Materials for Clean Energy Storage and Conversion

Graduate Program:

Materials Science and Engineering

Keywords:

computational
electrochemistry
materials science
energy
atomistic simulation
cluster expansion
density functional theory
molecular dynamics
Monte Carlo
alloy
catalyst
battery
surface science

File:

Download Dissertation_final_JG.pdf

Committee Members:

Kristen Fichthorn, Minor Field Member
Susan Sinnott, Co-Chair & Dissertation Advisor
John Mauro, Major Field Member
Ismaila Dabo, Co-Chair & Dissertation Advisor
Michael Janik, Outside Unit & Field Member
John Mauro, Program Head/Chair

Author:

Hu, Yayun

Title:

Applications of Kohn-Sham Density Functional Theory to Topological Particles

Graduate Program:

Physics

Keywords:

fractional quantum Hall effect
density functional theory
composite fermion
anyon

File:

Download YourName-Dissertation.pdf

Committee Members:

Jainendra Jain, Chair & Dissertation Advisor
Dezhe Jin, Major Field Member
Gerald Knizia, Outside Unit & Field Member
Cuizu Chang, Major Field Member
Nitin Samarth, Program Head/Chair

Author:

Hu, Jeremy

Title:

Selective hydrogenation on anatase TiO2-supported single atom catalysts

Graduate Program:

Chemical Engineering

Keywords:

heterogeneous catalysis
density functional theory
hydrogenation
single atom catalysts
metal oxides
titania

File:

Login to Download

Committee Members:

Robert Rioux, Professor in Charge/Director of Graduate Studies
Robert Rioux, Major Field Member
Kristen Fichthorn, Minor Field Member
Lasse Jensen, Outside Unit & Field Member
Konstantinos Alexopoulos, Co-Chair & Dissertation Advisor
Michael Janik, Co-Chair & Dissertation Advisor

Author:

Zheng, Boyang

Title:

Theory of Two-Dimensional Materials: Substitutional Doping, Magnetism and Photoemission

Graduate Program:

Physics

Keywords:

2D materials
density functional theory

File:

Login to Download

Committee Members:

Chaoxing Liu, Major Field Member
Joan Redwing, Outside Unit & Field Member
Jorge Sofo, Major Field Member
Vincent Crespi, Chair & Dissertation Advisor
Nitin Samarth, Program Head/Chair