Chemistry and Chemical Biology ETDs

Publication Date

Summer 7-28-2026

Abstract

Molecular Quantum Information Science (QIS) is fundamentally concerned with using spin-systems as quantum bits (qubits) or as sensors. Prerequisite to using molecular systems for QIS applications, it must be understood how one can design molecules with bespoke magnetic characteristics. Herein we study various paramagnetic molecular compounds, describing their complex magnetic characteristics using a spin-Hamiltonian formalism. We utilize various (sometimes novel) methods for determining these spin-Hamiltonian parameters. Many of these molecules possess magnetic characteristics, which make them attractive as qubits or for sensing applications. These characteristics include higher total spin-states (qudits—ST>1/2), forbidden interstate electronic transitions, systems of spatially distant coupled qubits, and species which exhibit optically generated spin-polarization. The work presented here advances studies towards elucidating design principles for desirable molecular material properties toward QIS applications.

Language

English

Keywords

Chemistry, Magnetism, Spin-polarization, Quantum Information Science, Charge transfer complexes

Document Type

Dissertation

Degree Name

Chemistry

Level of Degree

Doctoral

Department Name

Department of Chemistry and Chemical Biology

First Committee Member (Chair)

Martin L. Kirk

Second Committee Member

Hua Guo

Third Committee Member

Abhaya K. Datye

Fourth Committee Member

Dongchang Chen

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