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Cellulose and cellobiose: adventures of a wandering organic chemist in theoretical chemistry

Description: The energies arising from the rotation of free hydroxyl groups in the central glucose residue of a cellulose crystalline assembly, calculated using RHF, DFT, and FMO2/MP2 methods, will be presented. In addition, interactions of this central glucose residue with some of the surrounding residues (selected on the basis of the interaction strengths) are analyzed. The mechanism of acid-catalyzed hydrolysis of cellobiose, which is the repeating unit of cellulose. Energies corresponding to the differe… more
Date: April 3, 2012
Creator: Baluyut, John
Partner: UNT Libraries Government Documents Department
open access

DESIGN AND ANALYSIS OF AN INTEGRATED PULSE MODULATED S-BAND POWER AMPLIFIER IN GALLIUM NITRIDE PROCESS

Description: The design of power amplifiers in any semi-conductor process is not a trivia exercise and it is often encountered that the simulated solution is qualitatively different than the results obtained. Phenomena such as oscillation occurring either in-band or out of band and sometimes at subharmonic intervals, continuous spectrum noticed in some frequency bands, often referred to as chaos, and jumps and hysteresis effects can all be encountered and render a design useless. All of these problems might… more
Date: April 4, 2012
Creator: SEDLOCK, STEVE
Partner: UNT Libraries Government Documents Department
open access

Modifying the organic/electrode interface in Organic Solar Cells (OSCs) and improving the efficiency of solution-processed phosphorescent Organic Light-Emitting Diodes (OLEDs)

Description: Organic semiconductors devices, such as, organic solar cells (OSCs), organic light-emitting diodes (OLEDs) and organic field-effect transistors (OFETs) have drawn increasing interest in recent decades. As organic materials are flexible, light weight, and potentially low-cost, organic semiconductor devices are considered to be an alternative to their inorganic counterparts. This dissertation will focus mainly on OSCs and OLEDs. As a clean and renewable energy source, the development of OSCs is v… more
Date: April 27, 2012
Creator: Xiao, Teng
Partner: UNT Libraries Government Documents Department
open access

Ag on Si(111) from basic science to application

Description: In our work we revisit Ag and Au adsorbates on Si(111)-7x7, as well as experiment with a ternary system of Pentacene, Ag and Si(111). Of particular interest to us is the Si(111)-({radical}3x{radical}3)R30{degree}–Ag (Ag-Si-{radical}3 hereafter). In this thesis I systematically e plore effects of Ag deposition on the Ag-Si-{radical}3 at different temperatures, film thicknesses and deposition fluxes. The generated insight of the Ag system on the Si(111) is then applied to generate novel methods o… more
Date: April 4, 2012
Creator: Belianinov, Aleksey
Partner: UNT Libraries Government Documents Department
open access

Generation and Characterization of Anisotropic Microstructures in Rare Earth-Iron-Boron Alloys

Description: The goal of this work is to investigate methods in which anisotropy could be induced in fine-grained alloys. We have identified two general processing routes to creating a fine, textured microstructure: form an amorphous precursor and devitrify in a manner that induces texture or form the fine, textured microstructure upon cooling directly from the liquid state. Since it is possible to form significant amounts of amorphous material in RE-Fe-B alloys, texture could be induced through biasing the… more
Date: April 23, 2012
Creator: Oster, Nathaniel
Partner: UNT Libraries Government Documents Department
open access

A Comparison of "Total Dust" and Inhalable Personal Sampling for Beryllium Exposure.

Description: In 2009, the American Conference of Governmental Industrial Hygienists (ACGIH) reduced the Beryllium (Be) 8-hr Time Weighted Average Threshold Limit Value (TLV-TWA) from 2.0 {micro}g/m{sup 3} to 0.05 {micro}g/m{sup 3} with an inhalable 'I' designation in accordance with ACGIH's particle size-selective criterion for inhalable mass. Currently, per the Department of Energy (DOE) requirements, the Lawrence Livermore National Laboratory (LLNL) is following the Occupational Health and Safety Administ… more
Date: April 25, 2012
Creator: Carter, C. M.
Partner: UNT Libraries Government Documents Department
open access

United abominations: Density functional studies of heavy metal chemistry

Description: Carbonyl and nitrile addition to uranyl (UO{sup 2}{sup 2+}) are studied. The competition between nitrile and water ligands in the formation of uranyl complexes is investigated. The possibility of hypercoordinated uranyl with acetone ligands is examined. Uranyl is studied with diactone alcohol ligands as a means to explain the apparent hypercoordinated uranyl. A discussion of the formation of mesityl oxide ligands is also included. A joint theory/experimental study of reactions of zwitterionic b… more
Date: April 2, 2012
Creator: Schoendorff, George
Partner: UNT Libraries Government Documents Department
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