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  Partner: UNT Libraries
 Department: Department of Chemistry
 Collection: UNT Theses and Dissertations
Impact of Texas High School Science Teacher Credentials on Student Performance in High School Science

Impact of Texas High School Science Teacher Credentials on Student Performance in High School Science

Date: August 2012
Creator: George, Anna Ray Bayless
Description: A study was conducted to determine the relationship between the credentials held by science teachers who taught at a school that administered the Science Texas Assessment on Knowledge and Skills (Science TAKS), the state standardized exam in science, at grade 11 and student performance on a state standardized exam in science administered in grade 11. Years of teaching experience, teacher certification type(s), highest degree level held, teacher and school demographic information, and the percentage of students who met the passing standard on the Science TAKS were obtained through a public records request to the Texas Education Agency (TEA) and the State Board for Educator Certification (SBEC). Analysis was performed through the use of canonical correlation analysis and multiple linear regression analysis. The results of the multiple linear regression analysis indicate that a larger percentage of students met the passing standard on the Science TAKS state attended schools in which a large portion of the high school science teachers held post baccalaureate degrees, elementary and physical science certifications, and had 11-20 years of teaching experience.
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Supramolecular Solar Cells

Supramolecular Solar Cells

Date: August 2012
Creator: Subbaiyan, Navaneetha Krishnan
Description: Supramolecular chemistry - chemistry of non-covalent bonds including different type of intermolecular interactions viz., ion-pairing, ion-dipole, dipole-dipole, hydrogen bonding, cation-p and Van der Waals forces. Applications based on supramolecular concepts for developing catalysts, molecular wires, rectifiers, photochemical sensors have been evolved during recent years. Mimicking natural photosynthesis to build energy harvesting devices has become important for generating energy and solar fuels that could be stored for future use. In this dissertation, supramolecular chemistry is being explored for creating light energy harvesting devices. Photosensitization of semiconductor metal oxide nanoparticles, such as titanium dioxide (TiO2) and tin oxide (SnO2,), via host-guest binding approach has been explored. In the first part, self-assembly of different porphyrin macrocyclic compounds on TiO2 layer using axial coordination approach is explored. Supramolecular dye sensitized solar cells built based on this approach exhibited Incident Photon Conversion Efficiency (IPCE) of 36% for a porphyrin-ferrocene dyad. In the second part, surface modification of SnO2 with water soluble porphyrins and phthalocyanine resulted in successful self-assembly of dimers on SnO2 surface. IPCE more than 50% from 400 - 700 nm is achieved for the supramolecular self-assembled heterodimer photocells is achieved. In summary, the axial ligation and ion-pairing method used as supramolecular tools to ...
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Synthesis and Characterization of Two and Three Coordinate Gold (I) Conjugated and Rigid Metallodendrimers

Synthesis and Characterization of Two and Three Coordinate Gold (I) Conjugated and Rigid Metallodendrimers

Date: August 2012
Creator: Kaipa, Ushasree
Description: This dissertation is a study of two major topics that involve synthetic strategies for new classes of phosphorescent gold(I)-based metallodendrimers. The phosphorescence of organic and inorganic luminophores originates from spin-orbit coupling owing to internal or external heavy atom effects as well as metal-centered emissions. Previous work in the Omary group entailed systematically designed small molecules, metallopolymers, and unconjugated metallodendrimers that contain d10 and d8 metals, whereas this dissertation aims in part to expand such strategies to the conjugated metallodendrimer regime. In one approach novel synthetic strategies were used to make first-generation phenyl acetylene dendrimers and phosphine derivatives thereof. The phosphine dendrimers are made by tethering one of the phosphines to an unsaturated dendrimer, as such phosphine dendrimers are better chromophores and luminophores due to their structural rigidity and extended conjugation. In another approach, 2- and 3-coordinate Au(I) dendritic complexes are synthesized from these phosphine dendrimers. This study is further extended to study metallodendritic complexes with different cores, for example triphenylene-based metallodendritic complexes with six acetylene branches. The physical properties of the metallodendrimers can be modulated upon proceeding to further dendrimer generations or by using solubilizing groups on the peripheral phosphines, thus allowing better processability for thin-film fabrication as required for ...
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Electrochemical Depostion of Bismuth on Ruthenium and Ruthenium Oxide Surfaces

Electrochemical Depostion of Bismuth on Ruthenium and Ruthenium Oxide Surfaces

Date: May 2012
Creator: Taylor, Daniel M.
Description: Cyclic voltammetry experiments were performed to compare the electrodeposition characteristics of bismuth on ruthenium. Two types of electrodes were used for comparison: a Ru shot electrode (polycrystalline) and a thin film of radio-frequency sputtered Ru on a Ti/Si(100) support. Experiments were performed in 1mM Bi(NO3)3/0.5M H2SO4 with switching potentials between -0.25 and 0.55V (vs. KCl sat. Ag/AgCl) and a 20mV/s scan rate. Grazing incidence x-ray diffraction (GIXRD) determined the freshly prepared thin film electrode was hexagonally close-packed. After thermally oxidizing at 600°C for 20 minutes, the thin film adopts the tetragonal structure consistent with RuO2. a hydrated oxide film (RuOx?(H2O)y) was made by holding 1.3V on the surface of the film in H2SO4 for 60 seconds and was determined to be amorphous. Underpotential deposition of Bi was observed on the metallic surfaces and the electrochemically oxidized surface; it was not observed on the thermal oxide.
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Experimental Determination of L, Ostwald Solubility Solute Descriptor for Illegal Drugs By Gas Chromatography and Analysis By the Abraham Model

Experimental Determination of L, Ostwald Solubility Solute Descriptor for Illegal Drugs By Gas Chromatography and Analysis By the Abraham Model

Date: May 2012
Creator: Wang, Zhouxing
Description: The experiment successfully established the mathematical correlations between the logarithm of retention time of illegal drugs with GC system and the solute descriptor L from the Abraham model. the experiment used the method of Gas Chromatography to analyze the samples of illegal drugs and obtain the retention time of each one. Using the Abraham model to calculate and analyze the sorption coefficient of illegal drugs is an effective way to estimate the drugs. Comparison of the experimental data and calculated data shows that the Abraham linear free energy relationship (LFER) model predicts retention behavior reasonably well for most compounds. It can calculate the solute descriptors of illegal drugs from the retention time of GC system. However, the illegal drugs chosen for this experiment were not all ideal for GC analysis. HPLC is the optimal instrument and will be used for future work. HPLC analysis of the illegal drug compounds will allow for the determination of all the solute descriptors allowing one to predict the illegal drugs behavior in various Abraham biological and medical equations. the results can be applied to predict the properties in biological and medical research which the data is difficult to measure. the Abraham model will predict ...
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Knowledge Discovery of Nanotube Mechanical Properties With an Informatics-Molecular Dynamics Approach

Knowledge Discovery of Nanotube Mechanical Properties With an Informatics-Molecular Dynamics Approach

Date: May 2012
Creator: Borders, Tammie L.
Description: Carbon nanotubes (CNT) have unparalleled mechanical properties, spanning several orders of magnitude over both length and time scales. Computational and experimental results vary greatly, partly due to the multitude of variables. Coupling physics-based molecular dynamics (MD) with informatics methodologies is proposed to navigate the large problem space. The adaptive intermolecular reactive empirical bond order (AIREBO) is used to model short range, long range and torsional interactions. A powerful approach that has not been used to study CNT mechanical properties is the derivation of descriptors and quantitative structure property relationships (QSPRs). For the study of defected single-walled CNTs (SWCNT), two descriptors were identified as critical: the density of non-sp2 hybridized carbons and the density of methyl groups functionalizing the surface. It is believed that both of these descriptors can be experimentally measured, paving the way for closed-loop computational-experimental development. Informatics can facilitate discovery of hidden knowledge. Further evaluation of the critical descriptors selected for Poisson’s ratio lead to the discovery that Poisson’s ratio has strain-varying nonlinear elastic behavior. CNT effectiveness in composites is based both on intrinsic mechanical properties and interfacial load transfer. In double-walled CNTs, inter-wall bonds are surface defects that decrease the intrinsic properties but also improve load transfer. ...
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Electrochemical Quartz Crystal Microbalance Study Of Bismuth Underpotential Deposition On Ruthenium And On Electrochemically Formed Ruthenium Oxide

Electrochemical Quartz Crystal Microbalance Study Of Bismuth Underpotential Deposition On Ruthenium And On Electrochemically Formed Ruthenium Oxide

Date: December 2011
Creator: Lin, Po-Fu
Description: Kinetics and thermodynamics of bismuth (Bi) underpotential deposition (UPD) on ruthenium (Ru) and on electrochemically formed Ru oxide are studied using electrochemical quartz crystal microbalance technique. The Bi UPD and Bi bulk deposition are observed both on Ru and on electrochemically formed Ru oxide electrodes. The anodic peak potential of Bi UPD shifts slightly to positive potential as the scan rate increases. The peak current ratio (IAnode/ICathode) of Bi UPD and Bi bulk increases as the scan rate increases. Bi monolayer coverage calculated from mass (MLMass) and from charge (MLCharge) with scan rates dependent are compared both in Bi UPD region and in Bi bulk region. Stability and oxidation time effects are also investigated. Bi UPD on Ru and on electrochemically formed Ru oxide are quasi-reversible, scan rate independent, oxidation time dependent, and have higher plating efficiency on Ru. However, Bi bulk deposition on Ru and on electrochemically formed Ru oxide are quasi-reversible, scan rate dependent, oxidation time independent, and have higher plating efficiency on electrochemically formed Ru oxide. Both Bi UPD adatoms and Bi bulk are unstable in 0.5M H2SO4.
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The Multi-reference Correlation Consistent Composite Approach: A New Vista In Quantitative Prediction Of Thermochemical And Spectroscopic Properties

The Multi-reference Correlation Consistent Composite Approach: A New Vista In Quantitative Prediction Of Thermochemical And Spectroscopic Properties

Date: December 2011
Creator: Oyedepo, Gbenga A.
Description: The multi-reference correlation consistent composite approach (MR-ccCA) was designed to reproduce the accuracy of more computationally intensive ab initio quantum mechanical methods like MR-ACPF-DK/aug-cc-pCV?Z-DK, albeit at a significantly reduced cost. In this dissertation, the development and applications of the MR-ccCA method and a variant of its single reference equivalent (the relativistic pseudopotential ccCA method) are reported. MR-ccCA is shown to predict the energetic properties of reactive intermediates, excited states species and transition states to within chemical accuracy (i.e. ±1.0 kcal mol 1) of reliable experimental values. The accuracy and versatility of MR-ccCA are also demonstrated in the prediction of the thermochemical and spectroscopic properties (such as atomization energies, enthalpies of formation and adiabatic transition energies of spin-forbidden excited states) of a series of silicon-containing compounds. The thermodynamic and kinetic feasibilities of the oxidative addition of an archetypal arylglycerol ?-aryl ether (?-O-4 linkage) substructure of lignin to Ni, Cu, Pd and Pt transition metal atoms using the efficient relativistic pseudopotential correlation consistent composite approach within an ONIOM framework (rp-ccCA-ONIOM), a multi-level multi-layer QM/QM method formulated to enhance the quantitative predictions of the chemical properties of heavy element-containing systems larger than hitherto attainable, are also reported.
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Accuracy and Efficiency in Computational Chemistry: The Correlation Consistent Composite Approach

Accuracy and Efficiency in Computational Chemistry: The Correlation Consistent Composite Approach

Date: August 2011
Creator: Wilson, Brent R.
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 greater accuracy with reduced computational cost). Improvements in the efficiency of computational chemistry are explored first in terms of the correlation consistent composite approach (ccCA). The ccCA methodology was modified and this enhanced ccCA methodology was tested against the diverse G3/05 set of 454 energetic properties. As computational efficiency improves, molecules of increasing size may be studied and this dissertation explored the issues (differential correlation and size extensivity effects) associated with obtaining chemically accurate (within 1 kcal mol-1) enthalpies of formation for hydrocarbon molecules of escalating size. Two applied projects are also described; these projects concerned the theoretical prediction of a novel rare gas compound, FKrOH, and the mechanism of human glutathione synthetase’s (hGS) negative cooperativity. The final work examined the prospect for the parameterization of the modified embedded atom ...
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Advancements in Instrumentation for Fourier Transform Microwave Spectroscopy

Advancements in Instrumentation for Fourier Transform Microwave Spectroscopy

Date: August 2011
Creator: Dewberry, Christopher Thomas
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 close to the antenna as physically possible, improving sensitivity. A new innovative Balle-Flygare type spectrometer, the efficient low frequency FTMW, was conceived and built to operate at frequencies as low as 500 MHz through the use of highly curved mirrors. This is new for FTMW techniques that normally operate at 4 GHz or higher with only a few exceptions around 2 GHz. The chirped pulse FTMW spectrometer uses horn antennas to observe spectra that span 2 GHz versus the standard 1 MHz of a cavity technique. This instrument decreases the amount of time to obtain a large spectral region of relative correct intensity molecular transitions. A Nd:YAG laser ablation apparatus was attached to the classic Balle-Flygare and chirped ...
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