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- 2Density Functional Theory
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- 1Adiabatic Excitation Energies
- 1Aerosol Nucleation
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- 5Graduate and Postdoctoral Studies (GPS), Faculty of/Theses and Dissertations
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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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In-silico Methods for Drug Discovery: Applications of Molecular Dynamics, Drug Docking, and Machine Learning
DownloadSpring 2024
Drug discovery is a venture that is costly in both time and money. In-silico methods are a core part of biomedical research, from traditional tools such as drug docking and molecular dynamics to newer machine learning frameworks, all of which are more efficient in both time and cost compared to...
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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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Spring 2024
Despite recent advancements in molecular dynamics (MD) methods, the computational costs of \emph{ab initio} molecular dynamics simulations for explicit solvation systems are still too significant. If accuracy is to be left uncompromised, new methods must be employed to reduce computational...
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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....