UNT Theses and Dissertations - 372 Matching Results

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The Abraham Solvation Model Used for Prediction of Solvent-Solute Interactions and New Methods for Updating Parameters

Description: The Abraham solvation model (ABSM) is an experimentally derived predictive model used to help predict various solute properties. This work covers various uses for the ABSM including predicting molar enthalpies of vaporization, predicting solvent coefficients for two new solvents (2,2,5,5-tetramethyloxolane and diethyl carbonate), predicting values for multiple new ionic liquids (ILs). This work also introduces a novel method for updating IL ABSM parameters by updating cation- and anion-specific… more
Date: May 2021
Creator: Churchill, Brittani N.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Acceptor-sensitizers for Nanostructured Oxide Semiconductor in Excitonic Solar Cells

Description: Organic dyes are examined in photoelectrochemical systems wherein they engage in thermal (rather than photoexcited) electron donation into metal oxide semiconductors. These studies are intended to elucidate fundamental parameters of electron transfer in photoelectrochemical cells. Development of novel methods for the structure/property tuning of electroactive dyes and the preparation of nanostructured semiconductors have also been discovered in the course of the presented work. Acceptor sensiti… more
Date: August 2014
Creator: Berhe, Seare Ahferom
Item Type: Refine your search to only Thesis or Dissertation
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Accuracy and Efficiency in Computational Chemistry: The Correlation Consistent Composite Approach

Description: One of the central concerns of computational chemistry is that of efficiency (i.e. the development of methodologies which will yield increased accuracy of prediction without requiring additional computational resources – RAM, disk space, computing time). Though the equations of quantum mechanics are known, the solutions to these equations often require a great deal of computing power. This dissertation primarily concerns the theme of improved computational efficiency (i.e. the achievement of g… more
Date: August 2011
Creator: Wilson, Brent R.
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Partner: UNT Libraries
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Accurate and Reliable Prediction of Energetic and Spectroscopic Properties Via Electronic Structure Methods

Description: Computational chemistry has led to the greater understanding of the molecular world, from the interaction of molecules, to the composition of molecular species and materials. Of the families of computational chemistry approaches available, the main families of electronic structure methods that are capable of accurate and/or reliable predictions of energetic, structural, and spectroscopic properties are ab initio methods and density functional theory (DFT). The focus of this dissertation is to … more
Date: August 2013
Creator: Laury, Marie L.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Accurate Energetics Across the Periodic Table Via Quantum Chemistry

Description: Greater understanding and accurate predictions of structural, thermochemical, and spectroscopic properties of chemical compounds is critical for the advancements of not only basic science, but also in applications needed for the growth and health of the U.S. economy. This dissertation includes new ab initio composite approaches to predict accurate energetics of lanthanide-containing compounds including relativistic effects, and optimization of parameters for semi-empirical methods for transitio… more
Date: December 2015
Creator: Peterson, Charles Campbell
Item Type: Refine your search to only Thesis or Dissertation
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Acenaphthene and 1,10-Phenanthroline-Fused Βeta-Functionalized Porphyrins

Description: A series of acene-fused porphyrins and 1,10-phenanthroline-fused porphyrins were synthesized and characterized via NMR spectroscopy and mass spectrometry. The acene-fused porphyrins exhibit unique optoelectronic properties, most notably they exhibit highly red-shifted absorption bands. The 1,10-phenanthroline-fused porphyrins are of interest for their ability to bond to as variety of metals to form chelation complexes.
Date: December 2023
Creator: Arvidson, Jacob Randall
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Activation of Small Molecules by Transition Metal Complexes via Computational Methods

Description: The first study project is based on modeling Earth abundant 3d transition-metal methoxide complexes with potentially redox-noninnocent ligands for methane C–H bond activation to form methanol (LnM-OMe + CH4 → LnM–Me + CH3OH). Three types of complex consisting of tridentate pincer terpyridine-like ligands, and different first-row transition metals (M = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) were modeled to elucidate the reaction mechanism as well as the effect of the metal identity on the thermodyna… more
Date: May 2020
Creator: Najafian, Ahmad
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Adherence/Diffusion Barrier Layers for Copper Metallization: Amorphous Carbon:Silicon Polymerized Films

Description: Semiconductor circuitry feature miniaturization continues in response to Moore 's Law pushing the limits of aluminum and forcing the transition to Cu due to its lower resistivity and electromigration. Copper diffuses into silicon dioxide under thermal and electrical stresses, requiring the use of barriers to inhibit diffusion, adding to the insulator thickness and delay time, or replacement of SiO2 with new insulator materials that can inhibit diffusion while enabling Cu wetting. This stu… more
Date: May 2004
Creator: Pritchett, Merry
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Adhesion/Diffusion Barrier Layers for Copper Integration: Carbon-Silicon Polymer Films and Tantalum Substrates

Description: The Semiconductor Industry Association (SIA) has identified the integration of copper (Cu) with low-dielectric-constant (low-k) materials as a critical goal for future interconnect architectures. A fundamental understanding of the chemical interaction of Cu with various substrates, including diffusion barriers and adhesion promoters, is essential to achieve this goal. The objective of this research is to develop novel organic polymers as Cu/low-k interfacial layers and to investigate popular ba… more
Date: December 1999
Creator: Chen, Li
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Advancements in Instrumentation for Fourier Transform Microwave Spectroscopy

Description: The efforts of my research have led to the successful construction of several instruments that have helped expand the field of microwave spectroscopy. The classic Balle-Flygare spectrometer has been modified to include two different sets of antenna to operate in the frequency ranges 6-18 GHz and 18-26 GHz, allowing it to function for a large range without having to break vacuum. This modified FTMW instrument houses two low noise amplifiers in the vacuum chamber to allow for the LNAs to be as cl… more
Date: August 2011
Creator: Dewberry, Christopher Thomas
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Affordances of Instrumentation in General Chemistry Laboratories

Description: The purpose of this study is to find out what students in the first chemistry course at the undergraduate level (general chemistry for science majors) know about the affordances of instrumentation used in the general chemistry laboratory and how their knowledge develops over time. Overall, students see the PASCO™ system as a useful and accurate measuring tool for general chemistry labs. They see the probeware as easy to use, portable, and able to interact with computers. Students find that the … more
Date: August 2010
Creator: Sherman, Kristin Mary Daniels
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Allowing Students to Have VOICES (Voluntary Options in Chemical Education Schedules) in General Chemistry I

Description: The purpose of this investigation (a quasi-experimental design called a non-equivalent design group (NEDG)) was to determine if allowing students in a science majors general Chemistry I course the choice in establishing the due dates that their homework was due to the instructor would improve course averages. This study covered two semesters with a total of 288 students participating with n = 158 in the fall and n = 130 in the spring. The students self-selected the homework group, VOICES, tha… more
Date: December 2018
Creator: Ford, Robyn Lynn
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Analysis of Acid Gas Emissions in the Combustion of the Binder Enhanced d-RDF by Ion Chromatography

Description: Waste-to-energy has become an attractive alternative to landfills. One concern in this development is the release of pollutants in the combustion process. The binder enhanced d-RDF pellets satisfy the requirements of environmental acceptance, chemical/biological stability, and being storeable. The acid gas emissions of combusting d-RDF pellets with sulfur-rich coal were analyzed by ion chromatography and decreased when d-RDF pellets were utilized. The results imply the possibility of using d-RD… more
Date: August 1988
Creator: Jen, Jen-Fon
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Analysis of PAH and PCB Emissions from the Combustion of dRDF and the Nondestructive Analysis of Stamp Adhesives

Description: This work includes two unrelated areas of research. The first portion of this work involved combusting densified refuse derived fuel (dRDF) with coal and studying the effect that Ca(0H)2 binder had on reducing polycyclic aromatic hydrocarbon (PAH) and polychlorinated biphenyl (PCB) emissions. The second area of work was directed at developing nondestructive infrared techniques in order to aid in the analysis of postage stamp adhesives. With Americans generating 150-200 million tons a year of Mu… more
Date: May 1989
Creator: Poslusny, Matthew
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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The Analysis of PCDD and PCDF Emissions from the Cofiring of Densified Refuse Derived Fuel and Coal

Description: The United States leads the world in per capita production of Municipal Solid Waste (MSW), generating approximately 200 million tons per year. By 2000 A.D. the US EPA predicts a 20% rise in these numbers. Currently the major strategies of MSW disposal are (i) landfill and (ii) incineration. The amount of landfill space in the US is on a rapid decline. There are -10,000 landfill sites in the country, of which only 65-70% are still in use. The Office of Technology Assessment (OTA) predicts an 80%… more
Date: August 1990
Creator: Moore, Paul, 1962-
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The Analysis of Volatile Impurities in Air by Gas Chromatography/Mass Spectrometry

Description: The determination of carbon monoxide is also possible by trapping CO on preconditioned molecular sieve and thermal desorption. Analysis in this case is performed by gas chromatography/mass spectroscopy, although the trapping technique is applicable to other suitable GC techniques.
Date: May 1993
Creator: Talasek, Robert Thomas
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Partner: UNT Libraries

Application-Focused Investigation of Monovalent Metal Complexes for Nanoparticle Synthesis

Description: Over the last 20 years, there has occurred an increase in the number, scope, and impact of nanomaterials projects. By leveraging the Surface Plasmon Resonance of metallic nanoparticles for labelling, sensing, and treatment, researchers have demonstrated the versatile utility of these nanomaterials in medicine. The literature provides evidence of use of simple, well-known chemistry for nanomaterials synthesis when the focus is new applications of nanomaterials. A case in point, is the synthes… more
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Date: August 2019
Creator: Kamras, Brian Leon
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Application of Novel Microporous Polyolefin Silica-Based Substrate in Paper Spray Mass Spectrometry (PS-MS)

Description: This study addressed five key applications of paper spray mass spectrometry (PS-MS): (i) comparative analysis of the microporous substrate with the cellulose-based substrate in drug detection; (ii) detection of more than 190 fentanyl analogs with their fragmentation pattern can be implemented in the future reference for quicker, accurate and sensitive determination; (iii) exploring sweat in a fingerprint to be considered an alternate method to recognize non-invasive markers of metabolites, lip… more
Date: December 2020
Creator: Weligamage De Silva, Imesha
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Application of the Correlation Consistent Composite Approach to Biological Systems and Noncovalent Interactions

Description: Advances in computing capabilities have facilitated the application of quantum mechanical methods to increasingly larger and more complex chemical systems, including weakly interacting and biologically relevant species. One such ab initio-based composite methodology, the correlation consistent composite approach (ccCA), has been shown to be reliable for the prediction of enthalpies of formation and reaction energies of main group species in the gas phase to within 1 kcal mol-1, on average, of w… more
Date: May 2015
Creator: Riojas, Amanda G.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Applications of Metallic Clusters and Nanoparticles via Soft Landing Ion Mobility, from Reduced to Ambient Pressures

Description: Nanoparticles, simple yet groundbreaking objects have led to the discovery of invaluable information due to their physiological, chemical, and physical properties, have become a hot topic in various fields of study including but not limited to chemistry, biology, and physics. In the work presented here, demonstrations of various applications of chemical free nanoparticles are explored, from the determination of a non-invasive method for the study of the exposome via using soft-landing ion mobil… more
Date: August 2018
Creator: Aguilar Ayala, Roberto
Item Type: Refine your search to only Thesis or Dissertation
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Aqueous Solubilities and Water Induced Transformations of Halogenated Benzenes

Description: Methods of determining the aqueous solubilities of twelve chlorinated benzenes were evaluated in pure and in different water matrices. In pure water, results were comparable with the calculated values. Higher chlorinated tetrachlorobenzenes (TeCBs), pentachlorobenzenes (PCBz), and hexachlorobenzenes (HCBs) gave better precision and accuracy than lower chlorinated monochlorobenzenes (MCBs), dichlorobenzenes (DCBs), or trichlorobenzenes (TCBs).
Date: August 1989
Creator: Kim, In-Young
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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