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Author ORCID Identifier
Date Available
5-8-2026
Year of Publication
2026
Document Type
Doctoral Dissertation
Degree Name
Doctor of Philosophy (PhD)
College
Arts and Sciences
Department/School/Program
Chemistry
Faculty
Chad Risko
Faculty
Kenneth Graham
Abstract
Noncovalent interactions (NCIs) in π-conjugated organic materials serve as tunable levers that influence molecular structure and intermolecular interactions in the condensed phase and, in turn, impact the electronic, optical, and mechanical properties of these materials. NCIs include attractive dispersion, electrostatic, and induction interactions, as well as repulsive exchange interactions. However, how to design materials with NCI considerations remains an open question across many fields. Here, we seek to provide an electronic and atomistic perspective on these interactions through multiscale simulations to aid materials design, processing, and performance optimization. In this study, we investigate NCIs and their effects across various systems and complexity scales. First, we explore intramolecular NCIs and their influence on molecular conformation and the resulting electronic and optical properties. We demonstrate how NCI can lead to various preferred molecular conformations that, in turn, modulate the intrinsic molecular properties. Then, we turn to NCIs in multicomponent organic systems to elucidate how intermolecular NCIs influence molecular association, nucleation, and growth in the organic condensed phase. Particular emphasis is placed on π-conjugated organic semiconductors, where both backbone-backbone and side-chain-mediated interactions critically influence solid-state packing and crystal growth. Collectively, the dissertation demonstrates how NCIs can be strategically leveraged to guide material design and processing to optimize functional materials for organic electronics applications.
Digital Object Identifier (DOI)
https://doi.org/10.13023/etd.2026.200
Archival?
Archival
Funding Information
National Science Foundation (NSF). Designing Materials to Revolutionize and Engineer our Future (DMREF) program, award number 2323422. in 2025
National Science Foundation (NSF). Established Program to Stimulate Competitive Research (EPSCoR) Track 2 under Cooperative Agreement 2019574. in 2024
Recommended Citation
Ruhunage, Sashen A., "Elucidating the Impacts of Non-Covalent Interactions in Organic Materials through a Multiscale Computational Approach" (2026). Theses and Dissertations--Chemistry. 220.
https://uknowledge.uky.edu/chemistry_etds/220
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Computational Chemistry Commons, Materials Chemistry Commons, Physical Chemistry Commons
