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Start Over Keyword Density functional theory

1. Quantum–Continuum Modeling of Electrodeposition

open_access
Open Access
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

2. MULTISCALE MODELING OF LITHIUM METAL ANODE FOR NEXT-GENERATION BATTERY DESIGN

open_access
Open Access
Author:
Liu, Zhe
Title:
MULTISCALE MODELING OF LITHIUM METAL ANODE FOR NEXT-GENERATION BATTERY DESIGN
Graduate Program:
Materials Science and Engineering
Keywords:
Lithium ion battery
Lithium metal anode
Dendrite growth
Phase-field modeling
Electrodeposition
Density functional theory
File:
Download Zhe_Liu_PhD_Dissertation_Final.pdf
Committee Members:
Long-Qing Chen, Dissertation Advisor/Co-Advisor
Long-Qing Chen, Committee Chair/Co-Chair
Chao-Yang Wang, Committee Member
Ismaila Dabo, Committee Member
Adrianus C Van Duin, Outside Member
John C Mauro, Program Head/Chair

3. MULTIDIMENSIONAL COMPOSITION SPACE EXPLORATION: HIGH-ENTROPY CARBIDES SYNTHESIS, STRUCTURE AND PROPERTIES

open_access
Open Access
Author:
Hossain, Mohammad Delower
Title:
MULTIDIMENSIONAL COMPOSITION SPACE EXPLORATION: HIGH-ENTROPY CARBIDES SYNTHESIS, STRUCTURE AND PROPERTIES
Graduate Program:
Materials Science and Engineering
Keywords:
High entropy carbides
Valence electron concentration
Ultra-high temperature ceramics
Sputtering
Density functional theory
File:
Download MDHDissertation.pdf
Committee Members:
Jon-Paul Maria, Chair & Dissertation Advisor
Brian Foley, Outside Unit & Field Member
Allison Beese, Major Field Member
Stefano Curtarolo, Special Member
Ismaila Dabo, Major Field Member
John Mauro, Program Head/Chair

4. First-principles design of metal oxides for renewable energy applications

open_access
Open Access
Author:
Xiong, Yihuang
Title:
First-principles design of metal oxides for renewable energy applications
Graduate Program:
Materials Science and Engineering
Keywords:
Density functional theory
Photocatalyst
Hydrogen
File:
Download FIRST_PRINCIPLES_DESIGN_OF_METAL_OXIDES_FOR_RENEWABLE_ENERGY_APPLICATIONS.pdf
Committee Members:
Venkatraman Gopalan, Major Field Member
Ismaila Dabo, Chair & Dissertation Advisor
Raymond Schaak, Outside Unit & Field Member
Michael Janik, Outside Field Member
John Mauro, Program Head/Chair

5. Atomistic Materials Modeling Applied to 2D Heterostructures and Electrocatalysis

open_access
Open Access
Author:
Holoviak, Stephen
Title:
Atomistic Materials Modeling Applied to 2D Heterostructures and Electrocatalysis
Graduate Program:
Materials Science and Engineering
Keywords:
Density functional theory
molecular dynamics
platinum
gallium oxide
File:
Download Holoviak_Dissertation_final.pdf
Committee Members:
John Mauro, Program Head/Chair
Kristen Fichthorn, Outside Unit & Field Member
Susan Sinnott, Chair & Dissertation Advisor
Joshua Robinson, Major Field Member
Ismaila Dabo, Major Field Member