Browsing University of Waterloo by Subject "IRMPD"
Now showing items 1-5 of 5
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Augmenting Basin-Hopping With Techniques From Unsupervised Machine Learning: Applications in Spectroscopy and Ion Mobility
(Frontiers, 2019-08-07)Evolutionary algorithms such as the basin-hopping (BH) algorithm have proven to be useful for difficult non-linear optimization problems with multiple modalities and variables. Applications of these algorithms range from ... -
Characterization of Several Small Biologically Relevant Molecules by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations
(University of Waterloo, 2011-04-29)Infrared multiple photon dissociation (IRMPD) spectroscopy has been coupled with electronic structure calculations in order to elucidate the structures of several small biological molecules including: uracil, 5-fluorouracil, ... -
Investigating Anion-Quadrupole Interactions of Phenylalanine and Fluorinated Phenylalanine Derivatives Using Density Functional Theory and Infrared Multiple Photon Dissociation Spectroscopy
(University of Waterloo, 2014-08-19)Electronic structure calculations have been used to provide a new model for the quadrupole moments of bare and fluorinated phenylalanine. Calculations of the quadrupole moments were performed at the B3LYP/6-311++G(d,p) ... -
Mass-Selected Infrared Multiple-Photon Dissociation as a Structural Probe of Gaseous Ion-Molecule Complexes
(University of Waterloo, 2009-08-31)Mass-selected infrared multiple photon spectroscopy (IRMPD), Fourier transform ion cyclotron resonance (FT-ICR) kinetic experiments, RRKM and electronic structure calculations have been performed in order to propose a ... -
A Thermochemical Investigation of Gas Phase Anionic Nucleobase Complexes by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations
(University of Waterloo, 2021-05-21)In this thesis, a computational and experimental investigation of gas phase cation-molecule complexes has been undertaken to analyse the gas phase clustering behaviour of biologically relevant cyclic anionic species. ...