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Applications of Single Reference Methods to Multi-Reference Problems

Description: Density functional theory is an efficient and useful method of solving single-reference computational chemistry problems, however it struggles with multi-reference systems. Modifications have been developed in order to improve the capabilities of density functional theory. In this work, density functional theory has been successfully applied to solve multi-reference systems with large amounts of non-dynamical correlation by use of modifications. It has also been successfully applied for geometr… more
Date: May 2015
Creator: Jeffrey, Chris C.
Item Type: Refine your search to only Thesis or Dissertation
open access

Determination of Solute Descriptors for Illicit Drugs Using Gas Chromatographic Retention Data and Abraham Solvation Model

Description: In this experiment, more than one hundred volatile organic compounds were analyzed with the gas chromatograph. Six capillary columns ZB wax plus, ZB 35, TR1MS, TR5, TG5MS and TG1301MS with different polarities have been used for separation of compounds and illicit drugs. The Abraham solvation model has five solute descriptors. The solute descriptors are E, S, A, B, L (or V). Based on the six stationary phases, six equations were constructed as a training set for each of the six columns. The si… more
Date: August 2015
Creator: Mitheo, Yannick K.
Item Type: Refine your search to only Thesis or Dissertation
open access

Synthesis of Gold Complexes From Diphosphine Ligands and Screening Reactions of Heterocyclic Acetylacetonato (ACAC) Ligands with Transitional Metal Complexes

Description: Syntheses of diphosphine gold (I) complexes from gold THT and two ligands, 4, 5-bis (diphenylphosphino)-4-cyclopenten-1, 3-dione (BPCD) and 2,3-bis(diphenylphosphino)-N-phenylmaleimide (BPPM), were done separately. The reactions happened under ice conditions followed by room temperature conditions and produced two diphosphine gold (I) complexes in moderated yield. Spectroscopic results including nuclear magnetic resonance (NMR) and X-ray crystallography were used to study and determine the str… more
Date: August 2015
Creator: Nyamwihura, Rogers
Item Type: Refine your search to only Thesis or Dissertation
open access

Thin Cr2O3 (0001) Films and Co (0001) Films Fabrication for Spintronics

Description: The growth of Co (0001) films and Cr2O3 (0001)/Co (0001) has been investigated using surface analysis methods. Such films are of potential importance for a variety of spintronics applications. Co films were directly deposited on commercial Al2O3 (0001) substrates by magnetron sputter deposition or by molecular beam epitaxy (MBE), with thicknesses of ~1000Å or 30Å, respectively. Low Energy Electron Diffraction (LEED) shows hexagonal (1x1) pattern for expected epitaxial films grown at 800 K to e… more
Date: December 2015
Creator: Cao, Yuan
Item Type: Refine your search to only Thesis or Dissertation
open access

Transition Metal Catalyzed Oxidative Cleavage of C-O Bond

Description: The focus of this thesis is on C-O bonds activation by transition metal atoms. Lignin is a potential alternative energy resource, but currently is an underused biomass species because of its highly branched structure. To aid in better understanding this species, the oxidative cleavage of the Cβ-O bond in an archetypal arylglycerol β-aryl ether (β–O–4 Linkage) model compound of lignin with late 3d, 4d, and 5d metals was investigated. Methoxyethane was utilized as a model molecule to study the ac… more
Date: May 2015
Creator: Wang, Jiaqi
Item Type: Refine your search to only Thesis or Dissertation
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