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. 

How to design materials with NCI considerations, however, remains an open question across many fields. Here, we seek to provide an 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, this study demonstrates how NCIs can be strategically leveraged to guide material design and processing to optimize functional materials for organic electronics applications.