PhD defenses.

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.

Expanding the Electronic Structure Toolkit for f-Element Chemistry: Advances, Best Practices, and Examples

In recent years, density functional theory (DFT) calculations have played a crucial role in the expansion of f-element chemistry through contributing to the discovery of newly accessible metal oxidation states and novel electronic structures for lanthanide (Ln) and actinide (An)-containing species. With the purpose of maintaining and extending the utility of such computational approaches, this thesis discusses a few recent applications of DFT towards the characterization and theoretical prediction of new Ln and An-based species.


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