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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:

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:

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:

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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