General Philosophy: Circular and Hierarchical Molecular Design
Designing organic building blocks and understanding their structure-functional relationships
are crucial in modern electronic, photonic, and bio-integrated systems due to their low-cost
fabrication and vast chemical space. The increasing design complexity from purely organic
materials to hybrid crystals and interfaces necessitates a solid connection between
structures, molecular orbital manipulation, self-assembly, electronic, and luminescent
properties.
The conceptual key to our approach is bridging multi-level structure-function relationships
to achieve hierarchical and circular design rationale for the ultimate new and complex
material systems. In particular, circular design accelerates and guides molecular space
search by crystal structure prediction, automated molecular generator, and first-principle
screening. On the other hand, hierarchical design escalates and converges molecular
functionality from molecular-level interactions, crystal structures, morphologies, and
ultimately lead to advanced self-assembled purely organic and hybrid systems with superior
photonic properties.
