Other Chemistry Commons^™

Synthesis Of Rhenium And Manganese Pyridazoal Complexes, Jesse Evans

Masters Theses & Specialist Projects

Pyridazines are a heterocyclic aromatic compound containing a characteristic N-N bond that are utilized in many fields, including medicine and electronics. It is this latter field that Dr. Snyder's research group is focused upon. Organometallic compounds are a better conducting material than the current inorganic compounds used in electronics due to better conductance of electricity, lower production cost, and the ability to be formed into thin films. With this in mind, Dr. Snyder's research group has set out to synthesize organometallic compounds for this purpose. Following procedures set forth by Snyder etc, and altered to form an off-metal ...

Exploring Computational Chemistry On Emerging Architectures, David Dewayne Jenkins

Doctoral Dissertations

Emerging architectures, such as next generation microprocessors, graphics processing units, and Intel MIC cards, are being used with increased popularity in high performance computing. Each of these architectures has advantages over previous generations of architectures including performance, programmability, and power efficiency. With the ever-increasing performance of these architectures, scientific computing applications are able to attack larger, more complicated problems. However, since applications perform differently on each of the architectures, it is difficult to determine the best tool for the job. This dissertation makes the following contributions to computer engineering and computational science. First, this work implements the computational chemistry variational ...

Understanding Magnetosome Formation And Organization Using Scanning Transmission X-Ray Microscopy – X-Ray Magnetic Circular Dichroism, Samanbir Kalirai

Open Access Dissertations and Theses

Magnetotactic bacteria (MTB) are ubiquitous, multi-phylogenetic bacteria that actively synthesize chains of magnetic, membrane bound; single domain magnetite (Fe₃O₄) or greigite (Fe₃S₄) crystals, termed magnetosomes in order to better navigate to their preferred chemical environment using the Earth’s magnetic field. Discovered in 1963, the field is now focused on understanding magnetosome chain formation and associated processes through genetic studies as well as analytical techniques such as Transmission Electron Microscopy (TEM) and Scanning Transmission X-ray Microscopy – X-ray Magnetic Circular Dichroism (STXM-XMCD).

This thesis performed studies on Candidatus Magnetovibrio blakemorei strain MV-1 using STXM at ...

Weighted Density Approximations For Kohn-Sham Density Functional Theory, Rogelio Cuevas-Saavedra

Open Access Dissertations and Theses

Approximating the exchange-correlation energy in density functional theory (DFT) is a crucial task. As the only missing element in the Kohn-Sham DFT, the search for better exchange-correlation functionals has been an active field of research for fifty years. Many models and approximations are known and they can be summarized in what is known as the Jacob’s ladder. All the functionals in that ladder are local in the sense that they rely on the information of only one electronic coordinate. That is, even though the exchange-correlation hole, the cornerstone in density functional theory, is a two-electron coordinate quantity, one of ...