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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:

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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