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- 24Chemistry
- 23Organic compounds. Synthesis.
- 22Metabolomics
- 21Capillary electrophoresis.
- 21Catalysis
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Simulation of Fire Debris for the Training of Chemometric Models for the Identification of Ignitable Liquids
DownloadSpring 2015
Arson is one of the most challenging crimes for forensic scientists to investigate. The variability in the composition of ignitable liquids, including changes in chemical composition during and after the fire, and the presence of pyrolysis products generated from burning substrates yields a very...
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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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Single electron methodology for the synthesis of disubstituted quinolines by chemical and electrochemical catalysis
DownloadFall 2021
Radical cation catalyzed methodology was adapted for the synthesis of disubstituted quinolines, to address the requirements for continuous oxygen sparge and high reaction temperatures. Using previously reported aldehydes and 5,6,7,8-tetrahydronaphthylamine, the reaction required optimization of...
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Software Development for Integrating Molpro with Newton-X for Adiabatic and Non-adiabatic Excited State Dynamics
DownloadFall 2019
An interface between the non-adiabatic dynamics software Newton-X and the quantum chemistry software package Molpro has been created for select methods: second order local coupled cluster (LCC2), second order local algebraic diagrammatic construction (LADC(2)), and complete active space...