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Code and derived data for: The film, not the molecule, decides how deep-blue TADF hosts rank on gap and thermal robustness

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Zenodo2026-10-30 更新2026-11-05 收录
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Descriptor matrix with uncertainties, literature table, study-B results, derived tables and the code, including dft_fill.py. Methods: Scripts are written in Python 3 (NumPy, SciPy, pandas, matplotlib; RDKit for structure drawings where used). Each script reads the tables of this record or the raw files of the experiment records and writes numerical tables and figure panels (vector PDF with a 600-dpi PNG). Optical gaps (Tauc) and Urbach energies of films and powders with bootstrap intervals; absorption-edge local-slope analysis; thermal descriptors from the raw DSC/TGA files; CV onsets; computed (DFT) descriptors and Huang-Rhys factors (dft_fill.py, p3v7_huang_rhys.py); descriptor tables with uncertainties. Companion paper: The film, not the molecule, decides how deep-blue TADF hosts rank on gap and thermal robustness (manuscript prepared for Materials Today). Raw instrument files are in the experiment records of the series (AFM, UV-Vis, DRS, ellipsometry, PL, time-resolved PL, CV, DSC/TGA, XRD, FTIR, NMR/MS, electron microscopy, J-V, impedance, DFT). Licence: CC BY 4.0 for data and documentation; MIT for code (LICENSE files in the code folders).

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Zenodo
创建时间:
2026-10-29
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