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- 24Chemistry
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Computational Investigation of Electrical Conductivities and Magnetism of Phosphonate Metal-Organic Frameworks and Frontier Orbital Gaps, Structure, and Proton Transfer Mechanisms in Phosphonate Hydrogen-Bonded Organic Frameworks
DownloadSpring 2024
The study of metal-organic frameworks (MOFs) and hydrogen-bonded organic frameworks (HOFs) has gained much interest over the last decade. MOFs and HOFs are constructed through the self-assembly of organic building units and metals (in the case of MOFs), giving rise to a diverse range of...
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Computational Investigations on Excited State Properties of Cyanine Dyes and Carbene-bound Main Group Elements
DownloadFall 2015
The first section of this thesis is concerned with the computational study of excited state properties of boron-dipyrromethene (BODIPY) organic dyes using ab initio and time-dependent density functional theory (TD-DFT) methods. Through a comprehensive benchmark of TD-DFT methods against...
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Computational Studies of Electronic Excited States, or: How I Learned to Stop Worrying and Love Multireference Methods
DownloadFall 2019
Modelling electronic excited states is important in the search to understand molecular properties. Vacuum ultraviolet (VUV) spectroscopy can be used to identify different isomers in complicated mixtures of many molecules. In this Thesis, calculated VUV spectra were compared with spectra of...
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Fall 2015
Microtubules are cellular structures that are crucial to many cellular functions including maintenance of cell shape, vesicular transport, and cell division. The dynamic instability of microtubules is the basic feature which enables them to do their cellular functions. Their pivotal role in cell...
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Computational Study of the Rare Gas Fluorohydrides, Cyanohydrides, and Isocyanohydrides: Structures, Reactions, and Electronic Spectra
DownloadFall 2020
Little work on the electronic excited states of the family of HRgY (where Rg = rare gas and Y = electronegative group) compounds exist. There are two problems that are studied. The first is work aimed at extending the HRgY excited state area of research to include more work done on the electronic...
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Fall 2016
Two-photon absorption (TPA) microscopy of fluorescent proteins (FPs) is a powerful bio-imaging tool. Advantages of TPA microscopy include better focus and less out-of-focus bleaching, together with absorption at longer wavelengths than in one-photon absorption (OPA), which leads to deeper...
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Conductive Atomic Force Microscopy Study of Electron Transport Through Diazonium Derived Films and Mixed – Mode Bonded Layers on Gold and Carbon Surfaces
DownloadSpring 2012
For Molecular Electronics to become a viable replacement or complitment to current elec- tronic devices a fundamental understanding of device operation and functionality is needed. This work explores electron transport through diazonium derived molecular junctions via conductive atomic force...