Research In Progress

Computational Studies of Molecular Bismuth Complexes

DFT and QUAO computational analysis of ligand effects on homolytic bond cleavage, electronic structure, and radical stability in molecular bismuth catalysts for sustainable chemistry

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Sustainable Catalysts
Non-toxic and cheap as compared to transition metals
Computational Analysis
Quasi-atomic orbital (QUAO) to analyze the bonding profiles of different computational candidates
Ligand Design
Different groups attached to phenyl rings to stabilize the molecule

Research Hub

Three projects spanning computational studies of molecular bismuth complexes and the selective hydrogenation of biomass-derived molecules, as well as an extensive literature review of biodegradable polymers and their thermal and mechanical properties

Computational Studies of Molecular Bismuth Complexes

In progress

Abstract: Computational analysis of ligand effects on bond strength and radical stability in molecular bismuth complexes through using DFT and Quasi-Atomic Orbital (QUAO)

Methods: Geometry optimization and bond dissociation energy (BDE) calculations using DFT (M06-L/def2-TZVP/ECP/CPCM), followed by QUAO analysis for electronic structure and orbital localization

Implication: Advancing sustainable main-group catalysis through predictive ligand design principles to replace traditional transition-metal catalysts

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Furfural Hydrogenation Pathways (VASP)

Poster

Abstract: PtSn alloys raise barriers for unwanted C–C scission while enabling selective hydrogenation of carbonyl

Methods: Utilization of VASP and NEB to investigate reaction pathways on varied nanomaterial catalyst surfaces, including Pt(111) and PtSn

Implication: Despite thermodynamic favorability ~2 eV kinetic barriers suppress formation of byproducts such as furan and THF; mechanistic basis for selectivity

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PLA-PHB Biodegradable Polymer Design

Whitepaper

Abstract: Balancing toughness vs. crystallinity in PLA-PHB blends via composition/processing heuristics

Methods: Literature mining · Simple modeling · Property mapping

Implication: Enabling design of PLA-PHB blends with tailored toughness and crystallinity for practical applications

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USNCO Honors Top 150 Nationwide2025

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Introduction to Quantum Mechanics by D.J. Griffiths

Organic Chemistry by L.G. Wade Jr.

Inorganic Chemistry by G.L. Miessler et al.

Materials Science and Engineering: An Introduction by W.D. Callister Jr & D.G. Rethwisch

Fundamentals of Physics by D. Halliday et al.

Campbell Biology by L.A. Urry et al.

Earth: Portrait of a Planet by S. Marshak