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- 2Density Functional Theory
- 1Adiabatic Excitation Energies
- 1Aerosol Nucleation
- 1Aminoalkyl Carbenes
- 1Atoms in Molecules
- 2Oakley, Meagan
- 1Ha, Michelle
- 1Hazrah, Arsh S.
- 1Klobukowski, Mariusz
- 1Michaelis, Vladimir K.
- 1Momeni Taheri, Mohammad Reza
- 3Graduate and Postdoctoral Studies (GPS), Faculty of
- 3Graduate and Postdoctoral Studies (GPS), Faculty of /Theses and Dissertations
- 2WISEST Summer Research Program
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- 1Images of Research Competition/Images of Research Competition 2021
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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 of Electronic Excited States, or: How I Learned to Stop Worrying and Love Multireference Methods
DownloadFall 2019
Modelling electronic excited states is important in the search to understand molecular properties. Vacuum ultraviolet (VUV) spectroscopy can be used to identify different isomers in complicated mixtures of many molecules. In this Thesis, calculated VUV spectra were compared with spectra of...
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Investigating the Early Phases of Aerosol Particle Nucleation: A Broadband Rotational Spectroscopic and Computational Study
DownloadFall 2023
Atmospheric aerosols consist of solid or liquid particles suspended in air with sizes ranging from a few nanometers to several micrometers. Aerosols have the ability to both scatter and absorb incoming solar radiation, directly influencing Earth’s energy budget and resulting in either cooling or...
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2021-01-01
Among clinical imaging techniques it is common to monitor cellular biochemical processes using “molecular lanterns” in the form of light-emitting proteins or RNA nucleobases. Naturally occurring RNA nucleobases do not emit light (fluoresce) and thus, cannot be directly used for this purpose....