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Skip to Search Results- 8Density Functional Theory
- 2Vibrational Circular Dichroism
- 1 NMR
- 1Adiabatic Excitation Energies
- 1Aminoalkyl Carbenes
- 1Atomic Layer Deposition
- 1Afshar, Amir
- 1Bathla, Sagar
- 1Gao, Junsen
- 1Glockzin, Brayden D.
- 1Moazeni, Amin
- 1Momeni Taheri, Mohammad Reza
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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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Design and Optimization of Two-dimensional Molybdenum Disulfide Field-effect Transistor: Density Functional Theory Study and Characterization
DownloadFall 2022
The IC industry is faced with challenges of following the Moore's law. During the scaling process of ICs, issues such as gate leakage have become the major obstacle. Showing great stacking ability, flexibility and functionality, 2D materials have become promising candidates for solving the...
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Fall 2024
Transition metal carbide catalysts (TMCs), particularly Molybdenum carbide (Mo2C), have emerged as a cost-effective and promising alternative to precious-metal-based catalysts (Pt, Ru) for the hydrodeoxygenation (HDO) of biomass-derived species, including bio-oil. However, low selectivity towards...
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Investigation of Halogen Bond Interactions of Chiral Molecules Using Infrared, Vibrational Circular Dichroism, NMR, UV-vis Spectroscopy and Density Functional Theory Calculations
DownloadFall 2023
This PhD thesis shows the application of different spectroscopic and theoretical tools to probe the extent and possible interaction between various Lewis acids (halogen bond donor) and Lewis bases (halogen bond acceptors). Vibrational circular dichroism (VCD) that is the chiral version of...
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Materials Characterization and Growth Mechanisms of ZnO, ZrO2, and HfO2 Deposited by Atomic Layer Deposition
DownloadSpring 2014
Gallium Nitride (GaN) is recognized as one of the best candidates for high-power high-frequency metal-oxide-semiconductor field-effect-transistors (MOSFETs). The critical component to enable this technology is the development of a robust oxide with low density of defects and preferential mobility...
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Microscopic and Macroscopic Insights into Second Order Nonlinear Optics through Computational and Experimental Routes
DownloadSpring 2023
The challenge with obtaining physical insights into physiochemical phenomena is connecting the macroscopic observables with the microscopic processes in a system. In second-order nonlinear optical spectroscopy, experimental techniques such as vibrational sum frequency generation (vSFG) and second...
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Fall 2024
Despite the widespread use of hydrofluoric acid (HF) in the preparation of silicon surfaces, the true nature of fluorinated surface species remains unclear. Here, an array of characterization techniques led by solid-state nuclear magnetic resonance spectroscopy is employed to uncover the nature...
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Spring 2014
My PhD thesis work is centered on developing a suitable approach to account for solvent effects in solution spectroscopic measurements and on providing significant insights into the intermolecular interactions between chiral solute and solvent, in particular water, molecules. Vibrational...