Chemistry
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Electrochemical Characterization of Nanomaterials and Development of New Electrochemical Methods
This dissertation focuses on studying fundamental properties of nanomaterials with electrochemical methods and the development of new electrochemical methods to study single nanoparticles and vesicles. Chapter 1 introduces ... -
Characterization of Trp-Cage and Its Circular Permutation
The relationship between sequence, the folded structure, and the folding pathway by which that structure is reached presents a topic of tremendous importance in the understanding of proteins. However, the study of most ... -
Using Molecular Dynamics Simulations and Statistical Modeling to Explore Membrane Structure and Membrane-Protein Interactions
The structure of cellular membranes gives rise to important biological phenomena, and understanding the (de)mixing behavior of multicomponent lipid bilayers is an important step toward unraveling the nature of spatial ... -
A high-throughput screening assay based on TR-FRET to identify inhibitors for T. brucei kinases
African Sleeping Sickness or Human African Trypanosomiasis (HAT) is one of the most under studied tropical diseases and continues to be a threat to more than 65 million people in sub-Saharan Africa. It is caused by the ... -
Molecular Composition, Volatility, and Formation Mechanisms of Biogenic Secondary Organic Aerosol
The research herein seeks to answer the following question: what are the main processes governing the formation and properties of secondary organic aerosol (SOA) from oxidation of biogenic volatile organic compounds (BVOC) ... -
Chemical strategies for investigation of deubiquitinases
Regulation of protein structure and function by post-translational modification is a key mechanism in cellular homeostasis. Among known modifications the small protein ubiquitin is unique in the breadth of functions it ... -
Late Transition Metal Pre-Catalysts for the Hydrogenation of Carbonyl-Containing Substrates
This thesis describes efforts to develop new pre-catalysts for the hydrogenation of challenging carbonyl substrates, including esters and amides. We seek to understand the mechanisms by which these catalysts operate, and ... -
Applications of Physical Chemistry in Solar Energy, Membrane Biophysics, and Cultural Heritage
This dissertation records detailed applications of concepts and techniques in physical chemistry to a wide range of systems. Topics include: 1) A review of electrical scanning probe microscopy (SPM) methods for analyzing ... -
Two-Dimensional Vibrational-Electronic Spectroscopy: The Design and Development of a Novel Multidimensional Spectroscopic Technique to Directly Measure Coherent Coupling Between Vibrational and Electronic Degrees of Freedom
Two-dimensional vibrational-electronic (2D VE) spectroscopy fulfills the need for a direct measure of how vibrational motions effect electron transfer. This third-order Fourier transform technique probes electronic transitions ... -
New Statistical Inference Methods for DEER Spectroscopy on Proteins
Double Electron-Electron Resonance (DEER) spectroscopy is a pulse-EPR experiment that can provide sub-ångström resolution distance measurements of proteins and other biomacro- molecules in the distance range of about 2-16 ... -
Synthesis and Reactivity of Me4PCP and Me4POCOP Iridium Complexes
This thesis describes new syntheses of Me4PCP and Me4POCOP pincer ligands (R4PCP = 1,3-bis(dialkylphosphinomethyl)-benzene; R4POCOP = 1,3-bis(dialkylphosphinito)-benzene), and the coordination chemistry of the corresponding ... -
Scratching the Surface of Colloidal InP Nanoparticles: Tuning the Physical and Electronic Structure through Surface Chemistry
The structural and compositional variety of materials afforded by nanocrystal synthetic chemistry has established a foundation for developing high quality and tailored materials for a broad spectrum of applications, including ... -
Anti-Markovnikov Hydroarylation of Alkenes with Aryl Halides and Synthesis and Characterization of a Monomeric Copper Hydride complex
Chapter 1 describes the nickel-catalyzed hydroarylation of alkenes. This reaction involves reductive cross coupling of alkenes and aryl halides in the presence of a silane as the hydride donor. High anti-Markovnikov ... -
Metal-Free Photoredox-Mediated Ring Opening Metathesis Polymerization
Metal-free, photoredox-mediated ring-opening metathesis polymerization (MF-ROMP) is a novel approach to the synthesis of ROMP polymers. Whereas traditional, metal-mediated ROMP uses well-defined transition metal-alkylidene ... -
Developing gold- and silver-catalyzed dehydrogenative cross-coupling toward donor-acceptor polymer synthesis
pi-Conjugated polymers are materials of interest for use in organic electronics. Within these polymers, donor-acceptor polymers are favorable for solar cell applications due to improved charge mobility, better absorption ... -
Synthesis and Reactivity of Late Transition Metal Pincer Complexes: Progress toward Alkane Functionalization
Commercially viable methods to directly and selectively functionalize hydrocarbon C-H bonds would have a significant impact in the chemical and fuel industries. Two desirable transformations are the partial oxidation of ... -
Development of Mass Spectrometry-Based Assays for Newborn Screening: Novel Approaches to Lysosomal Acid Lipase and the Mucopolysaccharidoses
Newborn screening has been an important public health tool for over fifty years. As technology improves, new testing has developed for rare diseases including lysosomal storage disorders (LSDs) in parallel with novel ... -
Defect-Related Luminescence in Nanocrystals: Spectroscopy and Computation
Dopants and defects play an important role in the luminescence of semiconductors, from classic bulk phosphors to more recently developed colloidal nanocrystals. This thesis describes several studies on the photophysics of ... -
Development of Novel Direct Arylation Methodology for the Synthesis of Conjugated Polymers
Conjugated polymers (CP) represent an important class of materials in the field of organic electronics. From the seminal Nobel prize-winning studies on the semiconducting properties of polyacetylene in the 1970s, the ... -
Towards Efficient and Scalable Electronic Structure Methods for the Treatment of Relativistic Effects and Molecular Response
In the context of electronic structure theory, formal theoretical development must be accompanied by efficient and scalable computer implementation in order to study molecular systems at experimentally relevant scales. ...
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