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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

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

Author:

Jonayat, A S M

Title:

Predicting Stability of Modified Oxide Surfaces with Functional Atomic-Layers for Nano-engineered Catalysts through First Principles Calculations and Statistical Learning

Graduate Program:

Mechanical Engineering

Keywords:

catalysis
monolayer metal oxide
mixed metal oxides
DFT
machine learning
compact sensing
feature selection
LASSO

File:

Download Thesis_ASM_JonayatV3.pdf

Committee Members:

Adri C.T. van Duin, Dissertation Advisor/Co-Advisor
Adri C.T. van Duin, Committee Chair/Co-Chair
Michael J. Janik, Committee Member
Richard Yetter, Committee Member
Lasse Jensen, Outside Member

Author:

Bronson, Mark

Title:

Improving the Accuracy and Efficiency of Atomistic Electrodynamics Models for the Simulation of Large Plasmonic Nanoparticles

Graduate Program:

Chemistry (PHD)

Keywords:

chemistry
electrodynamics
DFT

File:

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Committee Members:

Mauricio Terrones, Major Field Member
Kristen Fichthorn, Outside Unit & Field Member
Lasse Jensen, Chair & Dissertation Advisor
Edward O'Brien, Major Field Member
Philip Bevilacqua, Program Head/Chair