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Start Over Committee Member Adrianus C Van Duin Keyword DFT

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

open_access
Open Access
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

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

open_access
Open Access
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

3. Describing the Electronic Structure of Molecules on Metal Surfaces

open_access
Open Access
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

4. INTERPRETING THE SPECTRAL SIGNATURES OF SURFACE-ENHANCED RAMAN SCATTERING

open_access
Open Access
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

5. Multi-scale Atomistic Modeling for Electrocatalytic Applications

open_access
Open Access
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

6. The Acetophenone Radical Anion: A Computational Investigation of Preferred Geometries

open_access
Open Access
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