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Skip to Search Results- 4Computational Chemistry
- 1Adiabatic Excitation Energies
- 1Aerosol Nucleation
- 1Aminoalkyl Carbenes
- 1Asphaltene Model Compounds
- 1Asphaltenes
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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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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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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...