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Skip to Search Results- 2Density Functional Theory
- 1Adiabatic Excitation Energies
- 1Aminoalkyl Carbenes
- 1Atoms in Molecules
- 1BODIPY
- 1Benchmark Study
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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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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...