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1. Development and Application of Optimizations in Computational Chemistry

open_access
Open Access
Author:
Younker, Jarod Michael
Title:
Development and Application of Optimizations in Computational Chemistry
Graduate Program:
Chemistry
Keywords:
Chloroperoxidase
P450
Rate Equations
Principal Components Analysis
Numerical Optimizations
Adomian Decomposition
Density Functional Theory
Ribonucleotide Reductase
File:
Download JarodYounker-Dissertation.pdf
Committee Members:
Michael Thomas Green, Dissertation Advisor/Co-Advisor
Michael Thomas Green, Committee Chair/Co-Chair
Joseph M Bollinger Jr., Committee Member
Carsten Krebs, Committee Member
Philip C. Bevilacqua, Committee Member
James David Kubicki, Committee Member

2. 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