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Author:

Hall, Nicole

Title:

Discovering Photocatalytic Materials From First Principles

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

Density-functional theory
Photocatalyst
DFT+U

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Committee Members:

John Mauro, Program Head/Chair
Raymond Schaak, Outside Unit & Field Member
Wesley Reinhart, Major Field Member
Susan Sinnott, Major Field Member
Ismaila Dabo, Chair & Dissertation Advisor

Author:

Shetty, Shreya

Title:

Predicting molecular structure-property relationship using molecular dynamic simulations

Graduate Program:

Chemical Engineering (PHD)

Keywords:

MD simulations
Nematic Coupling
Flory Huggins Interaction parameter
SCFT
Mutual Ghosting
Morphing

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Committee Members:

Christian Pester, Major Field Member
Ismaila Dabo, Outside Unit & Field Member
Adri van Duin, Major Field Member
Seong Han Kim, Professor in Charge/Director of Graduate Studies
Enrique Gomez, Co-Chair & Dissertation Advisor
Scott Milner, Co-Chair & Dissertation Advisor

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

Author:

Khan, Mohd Ahmed

Title:

Size and Temperature Dependent Shapes of Copper Nanocrystals using Replica-Exchange Molecular Dynamics Simulations

Graduate Program:

Chemical Engineering (MS)

Keywords:

copper
replica exchange molecular dynamics
common neighbor analysis
embedded atom method

File:

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Committee Members:

Seong Kim, Professor in Charge/Director of Graduate Studies
Kristen Fichthorn, Thesis Advisor/Co-Advisor
Ali Borhan, Committee Member
Ismaila Dabo, Committee Member

Author:

Wang, Huaiyu

Title:

Phonons at Phase Boundaries in Electronic and Structural Transitions

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

Structural perturbation
Phonons
Ultrafast
X-ray Diffraction
Raman spectroscopy
Quantum Materials
Ferroelectric Nanotextures
Phase Transition

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Committee Members:

Venkatraman Gopalan, Chair & Dissertation Advisor
Zhiqiang Mao, Outside Unit & Field Member
Ismaila Dabo, Major Field Member
Long-Qing Chen, Major Field Member
John Mauro, Program Head/Chair
Haidan Wen, Special Member

Author:

Slapikas, Robert

Title:

Atomistic Simulations: Atomistic level investigation of the dissolution, precipitation, and surface diffusion dynamics at the aqueous metal interface for renewable energy applications and the oxidation of silicon carbide for aero-propulsion

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

Molecular Dnamics
Pt
Platinum nanoparticles
ultra-high temperature ceramics

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Committee Members:

Kristen Fichthorn, Outside Unit & Field Member
Ismaila Dabo, Major Field Member
Wesley Reinhart, Major Field Member
Susan Sinnott, Co-Chair & Dissertation Advisor
Douglas Wolfe, Co-Chair & Dissertation Advisor
Zuleima T Karpyn, Special Signatory

Author:

Boualavong, Jonathan

Title:

Energy-Rate Trade-offs in Electrochemical Carbon Capture

Graduate Program:

Environmental Engineering (PHD)

Keywords:

electrochemistry
carbon capture
separations
absorption
Gaussian process
adaptive sampling

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Committee Members:

Patrick Fox, Program Head/Chair
Li Li, Outside Field Member
Ismaila Dabo, Outside Unit & Minor Member
Bruce Logan, Major Field Member
Christopher Gorski, Chair & Dissertation Advisor

Author:

Katzbaer, Rowan

Title:

Rational Discovery of Inorganic Material Properties

Graduate Program:

Chemistry (PHD)

Keywords:

Catalysis
Inorganic
Chemistry

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Committee Members:

Kenneth Knappenberger, Major Field Member
Zhiqiang Mao, Co-Chair & Dissertation Advisor
John Asbury, Major Field Member
Ismaila Dabo, Outside Unit & Field Member
Raymond Schaak, Co-Chair & Dissertation Advisor
Philip Bevilacqua, Program Head/Chair

Author:

Kuznetsova, Tatiana

Title:

Enhancing properties of perovskite ferroelectrics and correlated metals via precise stoichiometry control

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

Molecular beam epitaxy
Complex oxides
Transparent conductors
Thin films

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Committee Members:

John Mauro, Program Head/Chair
Venkatraman Gopalan, Major Field Member
Jon-Paul Maria, Chair & Dissertation Advisor
Qi Li, Outside Unit & Field Member
Roman Engel-Herbert, Special Member
Ismaila Dabo, Major Field Member

Author:

Dai, Cheng

Title:

PHASE-FIELD SIMULATIONS OF CONTROLLING AND DESIGNING FERROELECTRIC TOPOLOGICAL STRUCTURES AND HIDDEN PHASES IN SUPERLATTICE SYSTEMS

Graduate Program:

Materials Science and Engineering (PHD)

Keywords:

Topological phase
Hidden phase
Superlattice
Design strategy
Control

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Committee Members:

Venkatraman Gopalan, Major Field Member
Sulin Zhang, Outside Unit & Field Member
Ismaila Dabo, Major Field Member
Long-Qing Chen, Chair & Dissertation Advisor
John Mauro, Program Head/Chair