PhD defenses.

Preparation and Properties of Paramagnetic Mono- and Bimetallic Co Complexes

Abstract: Many important and synthetically challenging chemical reactions are carried out by metalloenzymes, including water oxidation, nitrogen fixation, O2 reduction, and oxidation of C–H bonds including as methane, fatty acids, and pharmaceuticals. Metalloenzymes are able to catalyze these reactions in part due to their ability to access reactive intermediates which is facilitated by the protein host.

Development of Polydisulfide Polymers for RNA Delivery

Abstract: The events of the COVID-19 pandemic have accelerated developments into mRNA therapies and research into novel mRNA delivery vehicles. While lipid-based nanoparticles have gained prominence, polymeric nanoparticle vehicles remain promising biodegradable vectors for new therapeutic RNAs. Within this dissertation two convergent approaches to polydisulfide polymer synthesis are explored.

From Proteins to Protons: Design of Nanoscopic Conductive Polymer Biosensors for Point-of-care Diagnostics

Abstract: Electrically conductive polymers are used in biosensing architectures of many kinds due to their biocompatibility, high electrical conductivity, and ease of polymerization. These factors permit creative techniques to fabricate innovative nanoscale biosensors for point-of-care diagnostic purposes. The focus of this thesis defense will be on the fabrication, sensing properties, and characterization of two different nanoscale, conductive polymer biosensors.

Borylated and Silylated Heterocyclic Scaffolds and Strategies for their Synthesis

Abstract: Heterocyclic scaffolds are present in greater than 85% of biologically active compounds. Metalated heterocycles, such as borylated and silylated heterocycles, are of interest because they enable the synthesis of diversely functionalized heterocycles, through the cross-coupling, conjugate addition, and oxidation reactivity of their metal–carbon bonds. Therefore, development of synthetic methods for the generation of metalated heterocycles has garnered significant attention.

Exploring Niobium Oxide Nanostructures for Lithium-Ion Energy Storage

Abstract: Niobium pentoxide, Nb2O5, is a lithium-ion battery anode material that exhibits pseudocapacitance, particularly in the orthorhombic phase, from fast lithium intercalation kinetics. While the electrochemical characteristics of this material have been well studied, there is a gap in the knowledge of long term cycle stability and degradation analysis of this material.

Strategies for the Syntheses of Complex Molecules

This thesis defense spans the scope of four projects in synthetic organic chemistry. The first is the development of a number of drug analogues for the treatment of malaria, based on the isocyanoterpene family of natural products.  The second involves the Vanderwal lab’s efforts toward the total synthesis of the Curvulamine family of natural products and attempts to develop novel pyrrole annulation chemistry. The third project is the ongoing efforts for a convergent synthesis of the arcutine family of natural products.

Using Machine Learning to Construct and Categorize Density Functionals

Abstract: Density functional theory (DFT), combined with standard exchange-correlation (XC) approximations, is a usefully accurate and efficient tool for computational predictions in chemistry and material sciences. By building physics-informed machine learning (ML) approximations for the XC energy functional, the accuracy of DFT calculations can be improved further. The Kohn-Sham regularizer (KSR) is a differentiable approach for solving the Kohn-Sham equations in DFT while approximating the XC functional with ML.

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