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- 2Vibrational Circular Dichroism
- 1 NMR
- 1Adiabatic Excitation Energies
- 1Aminoalkyl Carbenes
- 1Atoms in Molecules
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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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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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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...