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Author

O. Mulesa

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Open access Aug 2026

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...

N. Korol, O. Mulesa, O. Symkanych et al. · 0 citations

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