UWSpace will be migrating to a new version of its software from July 29th to August 1st. UWSpace will be offline for all UW community members during this time.
Browsing Chemistry by Supervisor "Hopkins, W. Scott"
Now showing items 1-16 of 16
-
Characterizing Humulone Content in Beer Using Differential Mobility Spectrometry
(University of Waterloo, 2018-09-19)Beer is a complex fermented beverage and several hundreds of components have been identified erenow. Hops are extremely important to beer’s organoleptic qualities, especially bitterness. Bitterness, a distinguishing component ... -
Compact Sparse Coulomb Integrals using a Range-Separated Potential
(University of Waterloo, 2021-09-24)The efficient calculation of so-called two-electron integrals is an important component for electronic structure calculations on large molecules and periodic systems at both mean field and post-HF, correlated, levels. In ... -
Computational and Spectroscopic Investigations of Intermolecular Interactions in Clusters
(University of Waterloo, 2019-08-15)In this thesis, the study of intermolecular interactions within cluster systems is presented. Covalently and non-covalently bound clusters possess oftentimes unique and unexpected properties which can be tuned by adjustment ... -
Determining Molecular Physicochemical Properties Using Differential Mobility Spectrometry
(University of Waterloo, 2019-09-26)This thesis aims to explore the usage of differential mobility spectrometry (DMS) and quantum chemical calculations to separate and identify drug compounds, as well as the use of machine learning (ML) to predict physicochemical ... -
Determining the Structures and Properties of Biologically-relevant Ions
(University of Waterloo, 2018-08-09)Gas phase studies of biologically relevant ions are increasing in popularity due to the possibility of high throughput analysis requiring minimum sample concentrations. This thesis explores the potential of differential ... -
The Electronic Structures of Cobalt-containing Diatomic Molecules
(University of Waterloo, 2016-09-28)Theoretical investigations of the electronic structures of several metal-containing diatomic species (i.e., Co2+, Co+•RG (RG=He, Ar, Kr), Au+Ar, and Ag+Ar) have been conducted. In this study, two categories of methods have ... -
Exploring the Structures and Properties of Cationic Aromatic Clusters
(University of Waterloo, 2020-12-02)In this thesis, the structures and properties of protonated aromatic clusters have been investigated. The aromaticity of the phenyl ring can be influenced by the substituents. Electron withdrawing groups (EWGs) can reduce ... -
Investigating the Physicochemical Properties of B12X122− (X = H, F, Cl, Br, I)
(University of Waterloo, 2019-09-24)This thesis focuses on B12X122– (X = H, F, Cl, Br, I) experimentally and computationally to understand the fundamental behaviour of this multiply charged anion (MCA) in the gas and solution phases. The thesis explores three ... -
Investigating the structures and properties of DMS-selected amino acid ions
(University of Waterloo, 2020-11-06)This thesis outlines gas-phase studies of ionized amino acids in which their structures and interactions within ion cluster complexes are probed using mass spectrometry, differential ion mobility, and laser spectroscopy. ... -
The Investigation of Isomers using Differential Mobility Spectrometry and Ultraviolet Photodissociation Spectroscopy
(University of Waterloo, 2022-10-26)The analysis of complex mixtures in mass spectrometry (MS) is often complicated by the presence of isomers exhibiting the same mass-to-charge ratios. Tandem MS can simplify isomer analysis and enable ion characterization ... -
Physicochemical properties of isolated biomolecule clusters
(University of Waterloo, 2017-09-27)An investigation of the physicochemical properties of isolated biomolecule clusters is herein described. Three distinct subprojects examine (a) the role several complex organic ligands may play in the promotion or disruption ... -
Spectroscopic interrogation of differential mobility spectrometry selected, isolated, gas-phase molecular clusters
(University of Waterloo, 2020-09-25)One of the most elusive challenges facing mass spectrometry-based methods is the study of isomers. Oftentimes, isomers produce identical fragmentation spectra that make structural elucidation and assignment from MS data ... -
The Structure and Properties of Weakly Bound Clusters
(University of Waterloo, 2020-10-07)In this thesis, two novel methods are introduced to advance the study of gas phase clusters. The structure similarity method is a computational technique that is able to quantify the structure difference for a pair of ... -
The Structures and Properties of Protonated Phenylalanine Derivatives
(University of Waterloo, 2016-09-19)Non-covalent interactions influence the 3-dimentional structures of large biomolecules. Hydrogen bonds, π-π stacking and cation-π interactions play a prominent role in protein folding and molecular recognition. In clusters ... -
Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni)
(University of Waterloo, 2018-01-24)Multi Reference Equation of Motion Coupled Cluster (MREOM-CC) is an electronic structure method that allows the calculation of many electronic states simultaneously. A sequence of transformations are ... -
Towards Understanding Differential Ion Mobility and its Applications for Analytical and Medicinal Chemistry
(University of Waterloo, 2023-08-30)This PhD thesis, titled “Towards Understanding Differential Ion Mobility Spectrometry and its Applications in Analytical and Medicinal Chemistry,” encompasses a broad effort to understand the principles that underpin ...