Chemistry
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Advanced chemometric techniques for the analysis of complex samples using one- and two-dimensional gas chromatography coupled with time-of-flight mass spectrometry
Gas chromatography is a powerful separation technique that alone, and when coupled with mass spectrometric detection, can provide detailed information regarding the chemical composition of complex mixtures. Advanced ... -
Fundamental Considerations in One and Two-Dimensional Chromatography for Improved Chemometric Analysis
One and two-dimensional chromatography offer well-established instrumental platforms that produce separations of chemical compounds in complex samples in a variety of fields and applications and when coupled with spectral ... -
Biological applications of designed hairpin peptides: as antimicrobials and as inhibitors of amyloidogenesis
More than 40 diseases have been associated with the misfolding of peptides (or proteins) that form fibrils with a very specific morphology. These peptides classified as amyloidogenic peptides have been implicated in the ... -
Advanced Methods and Materials for Vat Photopolymerization Additive Manufacturing
Vat photopolymerization is a versatile 3D printing technology for rapid prototyping applications. Recent innovations have made vat photopolymerization technologies vastly cheaper and more accessible, but the field still ... -
SNAP-tag Based Affinity Reagents for Proteomic Profiling of Cell Signaling
Rapid and reliable propagation of signals through the cell is critical for all facets of cellular biology. Disrupting the fidelity of these responses leads to a number of diseases, including cancer, diabetes, and ... -
Investigating the Relationship Between the Gas-Phase Structures of Protein Ions and Their Charge States
This dissertation explores the utility of cation-to-anion proton transfer reactions (CAPTR) in native mass spectrometry, and investigates the relationship between the charge state (z) and collision cross section (Ω) of ... -
Breaking symmetry in time-dependent electronic structure theory to describe spectroscopic properties of non-collinear and chiral molecules.
Time-dependent electronic structure theory has the power to predict and probe the ways electron dynamics leads to useful phenomena and spectroscopic data. Here we report several advances and extensions of broken-symmetry ... -
Excited State Chemical Dynamics: Beyond the Born-Oppenheimer Approximation
Herein, numerical approaches for describing the time evolution of molecular systems in nonequilibrium, and excited electronic states using the tools of non-adiabatic molecular dynamics will be built up from the full molecular ... -
Modeling core excitations and preserving spin symmetry in molecular systems
This dissertation details work in two general areas: the modeling of X-ray absorption spectroscopy (XAS) and the spin symmetry in molecular simulations. The first chapter introduces electronic structure theory (EST) ... -
Electronic Activation and Tuning of Redox-Active Ligand Orbitals
This dissertation focuses upon the synthesis, characterization and reactivity of thiolate-ligated α-(imino)-N-heterocycle complexes. Chapter 1 provides an introduction to cysteinate ligated metalloenzymes and synthetic ... -
Late Transition-Metal Complexes Supported by Pincer Ligands: Applications in Partial Oxidation Catalysis
Late transition-metal pincer complexes of primarily palladium(II) and platinum(II) have been investigated for their application as catalysts in partial oxidation reactions. The epoxidation of higher olefins using molecular ... -
Alkyl-heteroatom Bond Forming Reactions from the Late Transition Metals
C(sp3)-N bond formation is a potential high value reaction in transition metal catalysis, however, only a handful of examples of this fundamental coupling reaction step have been reported. Presented in this thesis are new ... -
Single-Cell Molecular Profiling of Nucleic Acids in the Microfluidic Self-Digitization Chip
In the last four decades, advancements in technologies to copy, measure, and manipulate DNA and RNA in situ have enabled new methods for research and diagnosis of disease. As a subset of these methods, novel microfluidic ... -
Helping Observe and Tune Diffusion Using Mn2+ Photophysics in Inorganic Nanocrystals after Growth
Doped inorganic crystals exhibit attractive optical, electrical, and magnetic properties that enabled the development of important modern technologies including ruby lasers and silicon microelectronics. The next frontier ... -
Development of a Small Molecule Regulated Cre Recombinase and A Chemical-Genetic Strategy for the Investigation of Kinase Non-Catalytic Function using Covalent Conformation-Selective Inhibitors
Chapter 1: Development of a Small Molecule Regulated Cre Recombinase Our lab has previously developed a chemical genetic method for controlling signaling enzymes with a small molecule. In this method, the endogenous ... -
Exploring the Thermal and Mechanochemical Reactivity of 1,2-Oxazine Hetero Diels-Alder Adducts for Stimuli-Responsive Polymers
Stimuli-responsive materials is an area of significant research with a broad scope of applications in fields such as drug delivery, self-healing materials, and lithography. The ideal stimuli-responsive polymer construct ... -
Development of Ion Mobility Mass Spectrometry Instrumentation to Investigate the Gas-Phase Structures of Protein and Protein Complex Ions
This dissertation reports the development of new ion mobility mass spectrometry (IM-MS) instrumentation to analyze protein and protein complex ions. IM-MS is a gas-phase analytical technique that separate ions based on ... -
Preparation and Characterization of Iridium Hydride and Dihydrogen Complexes Relevant to Biomass Deoxygenation
This thesis describes the fundamental organometallic reactivity of iridium pincer complexes and their applications to glycerol deoxygenation catalysis. These investigations provide support for each step of a previously ... -
New Tandem Mass Spectrometric Methods of Structure and Sequence Elucidation of Synthetic and Tryptic Peptides
Over the last few decades, technological advances in the physical and life sciences have enabled scientists to look at various systems ever so intricately and to gather evidence for the mechanisms behind these systems, be ... -
Development of Instrumental and Computational Methods for Accessing Information in Multi-Dimensional Gas Chromatography with Mass Spectrometry
Three instrumental and computational methods are demonstrated in an endeavor to create novel techniques to extract information from the troves of data generated by multi-dimensional gas chromatography with mass spectrometry. ...
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