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Computational investigation of the effect of spin-crossing on the dissociation of chloro- and dichlorobenzene on the silicon (100) surface and the mechanical and electronic properties of cobalt doped zinc oxide
(2017-07)
The adsorption and dissociation of chlorobenzene and dichlorobenzene on the Si(100) surface was modeled using hydrogen terminated silicon clusters within the density functional theory framework. Using single dimer to much ...
Variable selection to improve classification in structure-activity studies and spectroscopic analysis
(2016-05)
A genetic algorithm for variable selection to improve classifications is explored and validated on a wide range of data. In one study, 147 tetralin and indan musks and nonmusks compiled from the literature for the purpose ...
Structural and physical investigations of novel germanium compounds: Aryloxides, nanomaterials, and photolysis of oligogermanes
(2014-05)
The work described in this dissertation will explore the synthesis and characterization of novel germanium containing compounds in order to gain a better understanding of the organometallic chemistry of germanium. These ...
Vibrational Spectroscopy and Chemometrics Applied to the Forensic Analysis of Automotive Paints and Edible Oils
(2019-07)
Profiling of complex materials (e.g., automotive paint and cooking oil) with infrared and Raman spectroscopy is an active area of research with a large and growing literature. The object of profile analysis is to correlate ...
Development and applications of novel monolithic stationary phases for liquid phase separations
(2016-07)
This dissertation aims at developing novel monolithic stationary phases for HPLC, in which three different materials were fabricated for different modes of separation, such as hydrophilic liquid interaction chromatography ...
Development of reagents and reactions to be used in visible light photocatalysis
(2020-07)
Visible light photocatalysis has become a powerful synthetic tool that can be used to promote various functional group transformations through the use of visible light as a green and traceless reagent. Recently, we have ...
Bronsted Acid Site Heterogeneity in Zeolite HZSM-5 and Synergistic Effects with Water in Hydrocarbon Reactions
(2019-05-01)
Zeolite catalysts are solid Bronsted acids whose reactivity is typically associated with the number of protons at crystalline framework bridging acid sites (BAS's) and the bonding environments around them. Direct observation ...
Solution-based synthetic strategies, characterizations, and applications of nanoparticles
(2019-05)
Nanomaterials have attracted great attention in the past decades due to their unique properties. Up to the present time, various nanoparticles with tunable size and shape have been produced using solution-based synthetic ...