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Articles 31 - 36 of 36
Full-Text Articles in Physical Chemistry
Density Functional Theory For The Investigation Of Transition Metal Complexes: Structure, Binding, And Spectroscopy Of Metal-Siderophores And The Catalase-Peroxidase Enzyme, Bonnie I. Kruft
Dissertations, Theses, and Capstone Projects
Since the development of quantum mechanics in the 1920's and with the introduction of the Schrödinger equation in 1926, various methods to solve the Schrödinger equation have evolved. With advances in these computational methods, we are now able to solve the Schrödinger equation for systems that did not seem possible less than a century ago. Density functional theory (DFT) is a valuable tool for the exploration of the molecular properties of biological systems, and is based upon the theory that the exact energy could be determined from the knowledge of the electron density. The purpose of this dissertation is to …
Wigner High-Electron-Correlation Regime Of Non-Uniform Density Systems: A Quantal-Density-Functional-Theory Study, Douglas Mortimer Achan
Wigner High-Electron-Correlation Regime Of Non-Uniform Density Systems: A Quantal-Density-Functional-Theory Study, Douglas Mortimer Achan
Dissertations, Theses, and Capstone Projects
The Wigner regime of a system of electrons in an external field is characterized by a low electron density and a high electron-interaction energy relative to the kinetic energy. The low correlation regime is in turn described by a high electron density and an electron-interaction energy smaller than the kinetic energy. The Wigner regime of a nonuniform electron density system is investigated via quantal density functional theory (QDFT). Within QDFT, the contributions of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects are separately delineated and explicitly defined. The nonuniform electron density system studied is that …
Variable Pressure Nuclear Magnetic Resonance Studies Of Ionic Liquids And Electrophoretic Probe Design, Armando Julio Rua
Variable Pressure Nuclear Magnetic Resonance Studies Of Ionic Liquids And Electrophoretic Probe Design, Armando Julio Rua
Dissertations, Theses, and Capstone Projects
Energy storage materials play a key role in, efficient, clean, and versatile use of energy, and are crucial for the exploitation of renewable energy. The improve efficiency of energy use stimulates the development of energy storage such as batteries or super capacitors, toward higher power and energy density, which significantly depends upon the advancement of new materials used in these devices. The new materials need better understanding and description in the electrochemical properties. Nuclear Magnetic Resonance (NMR) has been an important tool in the characterization of ionic liquids and solids. The measurements of the relaxation times and the diffusion coefficient …
Fabrication And Assembly Of Patchy Particles With Uniform Patches, Zhenping He
Fabrication And Assembly Of Patchy Particles With Uniform Patches, Zhenping He
Dissertations, Theses, and Capstone Projects
Patchy colloidal particles have been widely studied as the self-assembly building blocks to illustrate their potential for forming complex structures. The parameters affecting the final assembly structures include (i) patch size, shape, and number per particle, (ii) their relative positions, and (iii) the surface properties of the patch material. Recent computational studies have highlighted the impact of patch shape on assembly structure; however, there are only a limited number of methods that can provide control over patch shape and size. In this thesis, a template is introduced to the Glancing Angle Vapor Deposition method (GLAD) to create surface anisotropy on …
Chemistry Of 6-Monobrominated Indigo, Mbi, Hiroko Ajiki
Chemistry Of 6-Monobrominated Indigo, Mbi, Hiroko Ajiki
Dissertations, Theses, and Capstone Projects
6-monobrominated indigo, MBI, is a component of a historically important and the most expensive colorant, Tyrian Purple.
The colorant is remarkably stable under the sun, in the air and after extensive washing with water. The color is still vivid after thousands of years. Even though it has such a high stability, MBI and Tyrian Purple have color changes from purple to blue upon temperature changes. This color change has been known for long to certain people, but the mechanism of the color change was unknown.
Tyrian Purple also has recently attracted interests for applications towards semiconducting material due to its …
The Effect Of Charged Interfaces On The Ionic Distribution In Solution, Myron Elliot Feinstein
The Effect Of Charged Interfaces On The Ionic Distribution In Solution, Myron Elliot Feinstein
Dissertations, Theses, and Capstone Projects
No abstract provided.