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Code and derived data for: The Meta-Link Rule Revisited: Relaxed Triplets and Non-Radiative Loss Decide Deep-Blue Phosphine-Oxide Hosts

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Zenodo2026-11-04 更新2026-11-05 收录
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Literature population (Supporting Data 1), analysis plans (Supporting Data 2-5), DFT result tables with provenance, figure source data and code. 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). Literature population of emitters re-extracted from the primary sources; pre-registered population tests (plans in prereg/); host radiative and non-radiative rates with Monte Carlo uncertainties; parsing of the PBE0 outputs and DFT descriptors; figure and table scripts. Companion paper: The Meta-Link Rule Revisited: Relaxed Triplets and Non-Radiative Loss Decide Deep-Blue Phosphine-Oxide Hosts (manuscript prepared for Advanced Functional Materials). 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). Version 2.0 (30 October 2026): documentation updated; data unchanged. Version 2.1 (4 November 2026): journal version of 4 Nov 2026 (review response); source-clustered bootstrap of the literature rank tests, GFN2-xTB conformer check of the S4/S4m triplet difference, ToC script with blank-subtracted apparent rates; carried-over audit files with local paths shortened.

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Zenodo
创建时间:
2026-11-04
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