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Bibliographic Details
Main Authors: MVOTO KONGO, Patrick Sorrel, TEGUIA KOUAM, Steve Cabrel, TCHAPET NJAFA, Jean-Pierre, NANA ENGO, Serge Guy
Format: Recurso digital
Language:
Published: Zenodo 2026
Subjects:
Organic semiconductors
Photovoltaics
Machine learning
High-throughput screening
Synthetic accessibility
FAIR data
Computational materials science
Bio-optoelectronics
Online Access:https://doi.org/10.5281/zenodo.18201813
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Table of Contents:
  • <p>This dataset contains the complete computational results for the manuscript "Data-Driven Discovery of Synthetically Compatible Organic Semiconductors for Multifunctional Applications: A Computational Workflow".</p> <p>The dataset includes:<br>- PCE calculations for 17,458 organic molecules from PubChemQC database<br>- Top 7 candidate molecules with detailed optoelectronic and physicochemical properties<br>- Molecular structure analysis results<br>- PCE_SAScore sensitivity analysis results<br>- Analysis scripts and Jupyter notebooks for full reproducibility</p> <p>All data is provided in CSV format for easy reuse. Code is provided under MIT License.</p>

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