Quantum-Chemical Screening of Designed Heterocyclic Polymer Dimers Combined with Small-Data Regression Modeling for Organic Solar Cell Materials
We report a two-layer computational workflow for designed heterocyclic polymer dimers as candidates for organic solar cell (OSC) materials. The workflow integrates geometry-optimized B3LYP/6-31G(d) quantum-chemical descriptors (HOMO, LUMO, gap, dipole moment) computed for five fully disclosed monomer–dimer pairs (1m–5m...