AUTHOR=Zhao Jingyi , Zheng Xiaoyan 

TITLE=Progress on Exploring the Luminescent Properties of Organic Molecular Aggregates by Multiscale Modeling

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 9 - 2021

YEAR=2022

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.808957

DOI=10.3389/fchem.2021.808957

ISSN=2296-2646

ABSTRACT=Luminescent molecular aggregates have attracted worldwide attentions because of their potential applications in many fields. The luminescent properties of organic aggregates are complicated and highly morphology-dependent, unraveling the intrinsic mechanism behind is urgent. This review summarizes recent works on investigating the structure-property relationships of organic molecular aggregates at different environments, including crystal, cocrystal, amorphous aggregate, and doped systems by multiscale modeling protocol. We aim to explore the influence of intermolecular non-covalent interactions on molecular packing and their photophysical properties and then pave the effective way to design, synthesize, and develop advanced organic luminescent materials.