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Ab Initio and Density Functional Investigation of the Conformer Manifold of Melatonin and a Proposal for a Simple Dft-based Diagnostic for Nondynamical Correlation

Description: In this work we address two problems in computational chemistry relevant to biomolecular modeling. In the first project, we consider the conformer space of melatonin as a a representative example of “real-life” flexible biomolecules. Geometries for all 52 unique conformers are optimized using spin-component scaled MP2, and then relative energies are obtained at the CCSD (T) level near the complete basis set limit. These are then used to validate a variety of DFT methods with and without empiric… more
Date: August 2013
Creator: Fogueri, Uma
Item Type: Refine your search to only Thesis or Dissertation
open access

The Analysis of Fire Debris Using Nuclear Magnetic Resonance Spectroscopy

Description: This paper describes a new technique for analyzing fire debris using nuclear magnetic resonance (NMR) spectroscopy. Petroleum distillates, which are commonly used accelerants, were weathered, burned, and steamdistilled. These, as well as virgin samples of the accelerants, were analyzed by gas chromatography and nuclear magnetic resonance spectroscopy. In addition, solvent studies and detectibility limit studies were conducted. The use of NMR is described as a valuable adjunct to the existing me… more
Date: August 1981
Creator: Bryce, Kenneth L.
Item Type: Refine your search to only Thesis or Dissertation
open access

Analysis of Trace Amounts of Adulterants Found in Powders/Supplements Utilizing Direct Inject, Nanomanipulation, and Mass Spectrometry

Description: The regulations of many food products in the United States have been made and followed very well but unfortunately some products are not put under such rigorous standards as others. This leads to products being sold, that are thought to be healthy, but in reality contain unknown ingredients that may be hazardous to the consumers. With the use of several instrumentations and techniques the detection, characterization and identification of these unknown contaminates can be determined. Both the AZ… more
Date: August 2016
Creator: Nnaji, Chinyere
Item Type: Refine your search to only Thesis or Dissertation
open access

Anion Exchange and Competition in Layered Double Hydroxides

Description: Exchange reactions of anions, especially ferrocyanide and carbonate, with layered double hydroxides (LDHs) were investigated in relation to the origin of life on the early Earth. The effect on ferrocyanide exchange of concentration, pH, reaction time and cations are discussed. It was found that there were two different kinds of ferrocyanide species: one was that intercalated into the layered structure, occupying a site of D symmetry within the LDHs, while in the other, the ferrocyanide group re… more
Date: August 1997
Creator: Wang, Zhiming, 1958-
Item Type: Refine your search to only Thesis or Dissertation
open access

Application of UV-Vis Spectroscopy to the Monitoring, Characterization and Analysis of Chemical Equilibria of Copper Etching Baths

Description: The continuously increasing demand for innovation in the miniaturization of microelectronics has driven the need for ever more precise fabrication strategies for device packaging, especially for printed circuit boards (PCBs). Subtractive copper etching is a fundamental step in the fabrication process, requiring very precise control of etch rate and etch factor. Changes in the etching chemical equilibrium have significant effects on etching behavior, and CuCl2 / HCl etching baths are typically m… more
Date: August 2017
Creator: Lambert, Alexander S.
Item Type: Refine your search to only Thesis or Dissertation
open access

An Approach Towards the Total Synthesis of Clonostachydiol

Description: The syntheses of the unsymmetrical 14-membered bismacrolides have been reviewed. A total synthesis of clonostachydiol, the latest to join this family, has been attempted using trimethylsilyl acetylene as the builiding block and palladium catalyzed reactions for the formation of key bonds. The alkyne groups were introduced by Stille coupling of trimethylstannylethynyltrimethylsilane with an acid chloride for one fragment and by addition of lithiotrimethylsilyl acetylene to an aldehyde for the ot… more
Date: August 1995
Creator: Maiti, Tushar B. (Tushar Baran)
Item Type: Refine your search to only Thesis or Dissertation
open access

Aqueous Solubilities and Transformation of Chlorinated Benzenes

Description: Aqueous solubilities of twelve chlorinated benzenes were determined by two methods. In one method, the solutions in water were prepared by a vigorous stirring method followed by n-hexane extraction and GC-ECD analysis. In the second method, HPLC was used to prepare the saturated solutions. Experimental results were compared with the predictive values, the relative standard deviations are around 10%. Most of the chlorinated benzenes exhibit water induced transformations. The transformation produ… more
Date: August 1990
Creator: Wang, Hui-Wen
Item Type: Refine your search to only Thesis or Dissertation
open access

Barbituric Acids. V. 5-substituted-mercapto Derivatives of 5-isoamylbarbituric Acid

Description: Since no mention has been found in the literature of any 5-substituted mercapto-5-alkyl derivatives of barbituric acid, it was thought to be of interest to prepare a series of compounds containing sulfur attached directly to the barbituric acid nucleus. 5-substituted mercapto-5-isoamylbarbituric acids were chosen as representative of barbituric acids in which the alkyl group has a fairly high molecular weight.
Date: August 1952
Creator: Peterson, Paul Eugene
Item Type: Refine your search to only Thesis or Dissertation
open access

Boron Nitride by Atomic Layer Deposition: A Template for Graphene Growth

Description: The growth of single and multilayer BN films on several substrates was investigated. A typical atomic layer deposition (ALD) process was demonstrated on Si(111) substrate with a growth rate of 1.1 Å/cycle which showed good agreement with the literature value and a near stoichiometric B/N ratio. Boron nitride films were also deposited by ALD on Cu poly crystal and Cu(111) single crystal substrates for the first time, and a growth rate of ~1ML/ALD cycle was obtained with a B/N ratio of ~2. The re… more
Date: August 2011
Creator: Zhou, Mi
Item Type: Refine your search to only Thesis or Dissertation
open access

Carbon-13-carbon-13 Coupling Constants in Fluorene and O-Methylbenzene Derivatives

Description: A model system to calculate single-path coupling constant was devised to see if the couplings are additive in a system which has a dual-pathway. The system chosen was o-methyl-13C-benzoic acid. Because of anomalies in the data, the series was extended. Hybridization of the label appeared to have relatively little effect, and the conformation of the substituents very important.
Date: August 1977
Creator: Kattner, Richard M.
Item Type: Refine your search to only Thesis or Dissertation
open access

Characterization of Ionic Liquid As a Charge Carrier for the Detection of Neutral Organometallic Complexes Using Electrospray Ionization Mass Spectrometry

Description: A novel application of ionic liquid as a charge carrier for the analysis and detection of neutral organometallic complexes using a mass spectrometer has been presented. The mass spectrometer detects only charged compounds which raise a difficulty in analyzing a neutral molecule that lacks a basic site to associate with charge. Therefore, an effective way of providing charge has always been an area of keen interest in the field of mass spectrometry. Ionic liquids have a very fascinating property… more
Date: August 2012
Creator: Joshi, Ubisha
Item Type: Refine your search to only Thesis or Dissertation
open access

A Chemical Analysis of the Soils of Denton County, Texas

Description: The purpose of this study was to analyze the different soils in Denton, Texas. For the purpose of this study, the soils of Denton County are divided into three general groups with respect to origin: 1)those formed in place by the weathering of consolidated rocks, 2) those formed from the weathering of unconsolidated rocks, and 3) alluvial soils. A chemical analysis of representative samples of Bell Clay, Kirvin fine sandy loam, and San Saba clay has been made, and shown to have a strict correla… more
Date: August 1936
Creator: Wilson, Curtis
Item Type: Refine your search to only Thesis or Dissertation
open access

A Combined Theoretical and Experimental Study on Deposition of Solid State Materials

Description: Deposition of solid state materials span a wide variety of methods and often utilize high energy sources such as plasmas and ultra-violet light resulting in a wide variety of characteristics and applications. A fundamental understanding is essential for furthering the applications of these materials which include catalysis, molecular filtration, electronics, sensing devices, and energy storage among others. A combination of experimental and theoretical work is presented here on several material… more
Date: August 2020
Creator: Lee, Veronica
Item Type: Refine your search to only Thesis or Dissertation
open access

A Comparative Quantitative Study of the Common Elements Found in the Post Oak and Willow

Description: This thesis explores the chemical contents of post oak and willow trees. Samples of each tree are compared to determine the amount of sulfur, phosphorus, potassium, sodium, silicon, iron, aluminum, calcium, magnesium, and manganese in them. Results indicated usefulness of each tree to humans.
Date: August 1939
Creator: Clark, James L.
Item Type: Refine your search to only Thesis or Dissertation
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