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Skip to Search Results- 6Density Functional Theory
- 2Computational Chemistry
- 2Vibrational Circular Dichroism
- 1 NMR
- 1Activation Energy
- 1Adiabatic Excitation Energies
- 1Afshar, Amir
- 1Clive, Derrick J. L.
- 1Ha, Michelle
- 1Houk, K. N.
- 1Jiménez-Osés, Gonzalo
- 1Michaelis, Vladimir K.
- 4Graduate and Postdoctoral Studies (GPS), Faculty of
- 4Graduate and Postdoctoral Studies (GPS), Faculty of /Theses and Dissertations
- 1Chemistry, Department of
- 1Chemistry, Department of/Journal Articles (Chemistry)
- 1WISEST Summer Research Program
- 1WISEST Summer Research Program/WISEST Research Posters
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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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Computations Reveal That Electron-Withdrawing Leaving Groups Facilitate Intramolecular Conjugate Displacement Reactions by Negative Hyperconjugation.
Download2016-01-01
Noey, Elizabeth L., Jiménez-Osés, Gonzalo, Clive, Derrick J. L., Houk, K. N.
Intramolecular conjugate displacement (ICD) reactions, developed by the Clive group, form carbocycles and cyclic amines by intramolecular nucleophilic attack on a Michael acceptor with an allylic leaving group. Quantum mechanical investigations with density functional theory show that ICDs...
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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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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...