Coordinate-Free Scientific Machine Learning Reveals Sequence-Dependent Electronic Regimes in Peri-Metalated Polyacenes: From Dominant Size/Composition Trends to Reproducible Local Arrangement Effects
Rigid carbon frameworks in organic semiconductors restrict the tunability of their electronic and spin properties. Peri-metalation of polyacenes with coinage metals, particularly gold and copper, offers a route to electronic regimes not attainable in conventional organic systems, yet navigating this hybrid space often...