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Skip to Search Results- 2Theoretical Chemistry
- 1Adiabatic Excitation Energies
- 1Aminoalkyl Carbenes
- 1Astrochemistry
- 1Atoms in Molecules
- 1BODIPY
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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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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...