Data and code for multifunctional organic-semiconductor screening: PubChemQC PCE_SAScore analysis with a chemical-validity gate
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High-throughput screening of 17,458 PubChemQC (B3LYP/6-31G*//PM6) molecules with the PCE_SAScore metric. Includes the master dataset, charge-transport/orbital analyses, notebooks, and the reproducible chemical-validity + stability screening pipeline used in the OPV paper. The raw metric surfaces chemically implausible species; a validity gate reduces the viable set to a single stable candidate.
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Zenodo创建时间：
2026-07-11
