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Author:

Rostamikia, Gholamreza

Title:

BOROHYDRIDE OXIDATION OVER THE AU(111) AND PT(111) SURFACES: A FIRST PRINCIPLES STUDY OF THE REACTION MECHANISM

Graduate Program:

Chemical Engineering

Keywords:

DBFC
Borohydride
DFT
Electrocatalysis

File:

Download Reza-MS-Thesis.pdf

Committee Members:

Michael John Janik, Thesis Advisor/Co-Advisor
Michael John Janik, Thesis Advisor/Co-Advisor

Author:

Shahidi Pour Savizi, Iman

Title:

EFFECTS OF ELECTROLYTE ON THE CATHODE PERFORMANCE OF MICROBIAL FUEL CELLS AND MICROBIAL ELECTROLYSIS CELLS

Graduate Program:

Chemical Engineering

Keywords:

DFT
MFC
MEC
adsorption
electrolyte

File:

Download Iman_MSc_thesis.pdf

Committee Members:

Michael John Janik, Thesis Advisor/Co-Advisor
Michael John Janik, Thesis Advisor/Co-Advisor

Author:

Guo, Jiahua

Title:

Ab initio study of surface chemistry for fuel processing: adsorptive desulfurization and carbon resistant steam reforming

Graduate Program:

Energy and Geo-Environmental Engineering

Keywords:

Adsorptive desulfurization
steam reforming
DFT
TiO2
CeO2
fuel processing

File:

Download Guo_JH_PhD_dissertation.pdf

Committee Members:

Chunshan Song, Dissertation Advisor/Co-Advisor
Chunshan Song, Committee Chair/Co-Chair
Michael John Janik, Committee Chair/Co-Chair
Harold Harris Schobert, Committee Member
Xiaoliang Ma, Committee Member
Mark Maroncelli, Committee Member

Author:

Indrakanti, Venkata Pradeep

Title:

PHOTOINDUCED ACTIVATION OF CO2 ON TiO2 SURFACES: QUANTUM CHEMICAL MODELING OF GROUND AND EXCITED STATES, AND IN SITU EPR STUDIES

Graduate Program:

Energy and Geo-Environmental Engineering

Keywords:

quantum calculations
DFT
CO2 activation
photocatalytic reduction of CO2
anatase
TiO2
CO2 utilization

File:

Download Pradeep_Thesis_Vita.pdf

Committee Members:

Harold Harris Schobert, Dissertation Advisor/Co-Advisor
Harold Harris Schobert, Committee Chair/Co-Chair
James David Kubicki, Committee Chair/Co-Chair
Chunshan Song, Committee Member
Kwadwo Osseo Asare, Committee Member
Adrianus C Van Duin, 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:

Chia, Cheng Ing

Title:

Geometrically constrained nanoscale materials

Graduate Program:

Physics

Keywords:

DFT
graphene
topological frustration
nanoribbon

File:

Download CIChia-Dissertation.pdf

Committee Members:

Vincent Henry Crespi, Dissertation Advisor/Co-Advisor
Jorge Osvaldo Sofo, Committee Member
Jun Zhu, Committee Member
Thomas E Mallouk, 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:

Lee, Kyungtae

Title:

Sulfur tolerance enhancement of steam reforming by binary metal catalysts

Graduate Program:

Chemical Engineering

Keywords:

steam reforming
bimetallic catalysts
DFT
sulfur poisoning
Rh-Ni binary metals
BEP relationships

File:

Download Thesis_Kyungtae.pdf

Committee Members:

Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Robert Martin Rioux Jr., Committee Member
Enrique Daniel Gomez, Committee Member
Chunshan Song, Committee Member

Author:

Sitamraju, Siddarth

Title:

Novel Ti based mixed metal oxide systems for adsorptive desulfurization: A combined ab initio and experimental study

Graduate Program:

Energy and Mineral Engineering

Keywords:

DFT
Titania
Anatase
Adsorptive desulfurization
Air promoted desulfurization

File:

Download Dissertation_Sitamraju.pdf

Committee Members:

Chunshan Song, Dissertation Advisor/Co-Advisor
Chunshan Song, Committee Chair/Co-Chair
Michael John Janik, Committee Member
Xiaoxing Wang, Committee Member
Jonathan P Mathews, Special Member

Author:

Senftle, Thomas Patrick

Title:

Development of Multi-scale Computational Methods for Modeling Phase Formation in Pd-Based Catalysts

Graduate Program:

Chemical Engineering

Keywords:

Catalysis
DFT
ReaxFF
Palladium
Ceria

File:

Download Senftle_Dissertation_Final.pdf

Committee Members:

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

Zhou, Bicheng

Title:

A computational study of the effects of alloying elements on the thermodynamic and diffusion properties of Mg alloys

Graduate Program:

Materials Science and Engineering

Keywords:

Mg alloys
thermodynamics
diffusion
thermodynamic modeling
CALPHAD
first-principles calculations
DFT
kinetics

File:

Download Bi-Cheng_Zhou-Dissertation.pdf

Committee Members:

Zi Kui Liu, Dissertation Advisor/Co-Advisor
Zi Kui Liu, Committee Chair/Co-Chair
Long Qing Chen, Committee Member
Jorge Osvaldo Sofo, Committee Member
Tarasankar Debroy, Committee Member

Author:

Aditya, Piali Mitil

Title:

Direct fluorination of graphene: A theoretical and computational study of its formation and of the resulting magnetic and electronic properties

Graduate Program:

Physics

Keywords:

graphene
fluorine
DFT
spin
magnetic moment
adatom
adsorption

File:

Download PialiMAditya-Dissertation.pdf

Committee Members:

Jorge Osvaldo Sofo, Dissertation Advisor/Co-Advisor
Jorge Osvaldo Sofo, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
Renee Denise Diehl, Committee Member
Mauricio Terrones Maldonado, 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:

Akhade, Sneha Anil

Title:

Multi-scale Atomistic Modeling for Electrocatalytic Applications

Graduate Program:

Chemical Engineering

Keywords:

electrocatalysis
DFT
ReaxFF
carbon dioxide electroreduction
electrokinetics

File:

Download Sneha_Akhade_PhDdissertation_final.pdf

Committee Members:

Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Phillip E Savage, Committee Member
Scott Thomas Milner, Committee Member
Adrianus C Van Duin, Outside Member
Janna Kay Maranas, Dissertation Advisor/Co-Advisor

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:

Marker, Cassie Lou

Title:

Development of a knowledge base of Ti-alloys from first-principles and thermodynamic modeling

Graduate Program:

Materials Science and Engineering

Keywords:

Titanium
CALPHAD
DFT
Biomaterials
first-principles
thermodynamics
mechanical properties

File:

Download Cassie_Marker-Dissertation_final.pdf

Committee Members:

Zi-Kui Liu, Dissertation Advisor/Co-Advisor
Zi-Kui Liu, Committee Chair/Co-Chair
Allison Michelle Beese, Committee Member
Susan B Sinnott, Committee Member
Kristen Ann Fichthorn, Outside Member
Michael Manley, Special Member

Author:

Guan, Pinwen

Title:

Study of phase equilibria and defect chemistry of the Cu-Zn-Sn-S system from first-principles and computational thermodynamics towards photovoltaic applications

Graduate Program:

Materials Science and Engineering

Keywords:

Thermodynamics
DFT
CALPHAD
Solar materials
Defect
Semiconductors

File:

Download Pinwen-Thesis-final.pdf

Committee Members:

Zi-Kui Liu, Dissertation Advisor/Co-Advisor
Zi-Kui Liu, Committee Chair/Co-Chair
Roman Engel-Herbert, Committee Member
Ismaila Dabo, Committee Member
John B. Asbury, Outside Member
Vincent Crespi, Committee Member

Author:

Weitzner, Stephen E

Title:

Quantum–Continuum Modeling of Electrodeposition

Graduate Program:

Materials Science and Engineering

Keywords:

Electrochemistry
Density functional theory
DFT
Solvation
Quantum-Continuum
Interface
Electrodeposition
Underpotential deposition
Thermodynamics
Statistical Mechanics
Monte Carlo
Implicit solvent
Multiscale
Alloy
Electrode
Catalysis
Electrocatalysis
UPD
Cluster expansion

File:

Download Stephen_Weitzner_Dissertation_Final.pdf

Committee Members:

Ismaila Dabo, Dissertation Advisor/Co-Advisor
Kwadwo Osseo-Asare, Committee Chair/Co-Chair
Ralph Colby, Committee Member
Hojong Kim, Committee Member
Michael Janik, Outside Member

Author:

Jonayat, A S M

Title:

Predicting Stability of Modified Oxide Surfaces with Functional Atomic-Layers for Nano-engineered Catalysts through First Principles Calculations and Statistical Learning

Graduate Program:

Mechanical Engineering

Keywords:

catalysis
monolayer metal oxide
mixed metal oxides
DFT
machine learning
compact sensing
feature selection
LASSO

File:

Download Thesis_ASM_JonayatV3.pdf

Committee Members:

Adri C.T. van Duin, Dissertation Advisor/Co-Advisor
Adri C.T. van Duin, Committee Chair/Co-Chair
Michael J. Janik, Committee Member
Richard Yetter, Committee Member
Lasse Jensen, Outside Member

Author:

Keilbart, Nathan Daniel

Title:

Understanding the pseudocapacitive response of transition metal oxide and carbide electrodes

Graduate Program:

Materials Science and Engineering

Keywords:

Pseudocapacitor
DFT
Monte Carlo
First-principles
Energy Storage

File:

Download NathanKeilbart-Dissertation.pdf

Committee Members:

Ismaila Dabo, Dissertation Advisor/Co-Advisor
Clive A Randall, Committee Chair/Co-Chair
Susan B Sinnott, Committee Member
Ramakrishnan Rajagopalan, Committee Member
Kwadwo Asare Osseo-Asare, Outside Member

Author:

Livada, Jovan

Title:

Class Ic Ribonucleotide Reductases: Expansion of the Subclass and Insight into the Multi-Step Inter-Subunit Radical Translocation Mechanism

Graduate Program:

Chemistry

Keywords:

EPR
ribonucleotide reductase
DFT
Bioinorganic

File:

Download Livada_Thesis.pdf

Committee Members:

Joseph M Bollinger, Jr., Dissertation Advisor/Co-Advisor
Joseph M Bollinger, Jr., Committee Chair/Co-Chair
Squire J Booker, Committee Member
Alexey Silakov, Committee Member
Ming Tien, Outside Member
Philip C Bevilacqua, Program Head/Chair

Author:

Burgess, Maximiliano

Title:

The Acetophenone Radical Anion: A Computational Investigation of Preferred Geometries

Graduate Program:

Materials Science and Engineering

Keywords:

Acetophenone
Crosslinked polyethylene (XLPE)
DFT
Molecular dynamics
Reactive force fields
High-voltage cables

File:

Download BurgessM_Thesis_Final_Submission.pdf

Committee Members:

Ismaila Dabo, Thesis Advisor/Co-Advisor
Adrianus C Van Duin, Thesis Advisor/Co-Advisor
Michael T Lanagan, Committee Member
John C Mauro, Program Head/Chair

Author:

Maghirang, Kayla

Title:

Palladium Zinc Based Intermetallic Catalysts to Probe Hydrogenation Active Site Ensembles

Graduate Program:

Chemical Engineering

Keywords:

Intermetallic compounds
Intermetallic catalysis
Catalysis
Hydrogenation
Palladium Zinc
Pd-Zn
Gamma brass
DFT

File:

Download KaylaBonifacioMaghirang_MSThesis.pdf

Committee Members:

Robert Rioux, Thesis Advisor/Co-Advisor
Michael John Janik, Thesis Advisor/Co-Advisor
Hilal Ezgi Toraman, Committee Member
Phillip E Savage, Program Head/Chair

Author:

Chen, Si

Title:

THE FORMATION OF IRON (HYDR)OXIDES IN SURFACE ENVIRONMENTS: A CRYSTALLOGRAPHIC AND KINETIC

Graduate Program:

Geosciences (PHD)

Keywords:

hematite
goethite
ferrihydrite
hydrohematite
iron oxides
iron hydroxides
transformation
XRD
X-ray diffraction
synchrotron
neutron
neutron scattering
geochemistry
low temperature
kinetics
crystallographic
surface environment
DFT
First principle study
hydrous hematite
hydrous
deficient
vacancy
mineralogy
iron oxyhydroxides

File:

Download ChenSi2021-Thesis-draft-100121-v7.pdf

Committee Members:

William Burgos, Outside Unit & Field Member
Peter Heaney, Chair & Dissertation Advisor
Susan Brantley, Major Field Member
Mark Patzkowsky, Program Head/Chair
Jennifer Macalady, Major Field Member

Author:

Tran, Hoang

Title:

Electrocatalysis at the Electrode/Electrolyte Interface: a Multiscale Molecular Model

Graduate Program:

Chemical Engineering (PHD)

Keywords:

Electrocatalysis
Molecular modeling
DFT
Molecular dynamics

File:

Login to Download

Committee Members:

Robert Rioux, Major Field Member
Scott Milner, Co-Chair & Dissertation Advisor
Ismaila Dabo, Outside Unit & Field Member
Michael Janik, Co-Chair & Dissertation Advisor
Adri van Duin, Major Field Member
Seong Kim, Professor in Charge/Director of Graduate Studies

Author:

Wang, Linxi

Title:

KINETIC STUDY OF CO2 SORPTION BY SOLID AMINE MATERIALS AND CATALYTIC OXIDATION OF CARBON MONOXIDE BY CERIA-SUPPORTED SINGLE-ATOM NOBLE-METAL CATALYSTS

Graduate Program:

Chemical Engineering

Keywords:

CO2 sorption
solid amine sorbents
heat of sorption
single-atom catalysis
kinetics
DFT

File:

Download Linxi_Wang_-_Ph.D_thesis_-_Fall_2020.pdf

Committee Members:

Robert Rioux, Dissertation Advisor/Co-Advisor
Robert Rioux, Committee Chair/Co-Chair
Phillip E Savage, Committee Member
Michael John Janik, Committee Member
Hilal Ezgi Toraman, Outside Member
Phillip E Savage, Program Head/Chair

Author:

Bronson, Mark

Title:

Improving the Accuracy and Efficiency of Atomistic Electrodynamics Models for the Simulation of Large Plasmonic Nanoparticles

Graduate Program:

Chemistry (PHD)

Keywords:

chemistry
electrodynamics
DFT

File:

Login to Download

Committee Members:

Mauricio Terrones, Major Field Member
Kristen Fichthorn, Outside Unit & Field Member
Lasse Jensen, Chair & Dissertation Advisor
Edward O'Brien, Major Field Member
Philip Bevilacqua, Program Head/Chair