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Skip to Search Results- 1Flowers, Adam M
- 1Gedik, Melis
- 1King, Nathanael
- 1Momeni Taheri, Mohammad Reza
- 1Parshotam, Shyam
- 1Sun, Shuai
- 2Computational Chemistry
- 2Density Functional Theory
- 2Theoretical Chemistry
- 2Time-dependent density functional theory
- 1Ab initio
- 1Adiabatic Excitation Energies
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Fall 2013
Between the world of classical and quantum mechanics there lies a region where both are used to provide an accurate (quantum) but computationally tractable (classical) description of motion: semiclassical mechanics. The heart of semiclassical theory is the use of the classical path (or,...
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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 on the Non-Covalent Interactions of Asphaltene Model Compounds and Related Systems
DownloadFall 2023
In this thesis, the non-covalent interactions of asphaltene model compounds are explored computationally using a combination of semi-empirical methods and density functional theory. New methods and workflows are developed with which to make more accurate predictions for reduced computational...
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Interstellar Germanium Dust Molecules: a Computational Study on Their Structure, Spectroscopy, and Detectability; or, One Small Step Down the Periodic Table, One Giant Leap in Interstellar Chemistry
DownloadFall 2024
Alongside observational and experimental work, theoretical and computational research is just as vital to understanding the chemical composition of space. Although more molecules continue to be discovered in space, the molecular structures in which many of the elements in the periodic table exist...
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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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Quantum Chemical Investigations of Structural and Photophysical Properties of Emissive RNA Nucleobase Analogues
DownloadFall 2017
The photostability of nucleic acid constituents is crucial in maintaining the integrity of our genetic code. This is achieved by the essential mechanism of ultrafast radiationless decay of the singlet excited state to the electronic ground state of nucleobases. While this mechanism provides...
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Spring 2015
In this thesis, we simulated the resonance Raman spectra of uracil and its derivatives, including 5-halogenated (F, Cl, Br) uracils and thymine, using the Herzberg-Teller short-time dynamics formalism. The electronic structure calculations are carried out using density functional theory (DFT) for...
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Towards Molecular Quantum Computing: Laser Pulse Shaping of Quantum Logic Gates on Diatomic Molecules
DownloadFall 2012
The intent of this study is to determine the feasibility of diatomics as molecular quantum computing candidates and shed insight into the use of such experimental laser pulse shaping methods to represent quantum logic gates. Four appropriate rovibrational states of model diatomic molecules are...