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| Format: | Recurso digital |
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Zenodo
2026
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| Accès en ligne: | https://doi.org/10.5281/zenodo.18201813 |
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| _version_ | 1866901513212788736 |
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| author | MVOTO KONGO, Patrick Sorrel TEGUIA KOUAM, Steve Cabrel TCHAPET NJAFA, Jean-Pierre NANA ENGO, Serge Guy |
| author_facet | MVOTO KONGO, Patrick Sorrel TEGUIA KOUAM, Steve Cabrel TCHAPET NJAFA, Jean-Pierre NANA ENGO, Serge Guy |
| 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> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_18201813 |
| institution | Zenodo |
| language | |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | Data for: Data-Driven Discovery of Synthetically Compatible Organic Semiconductors for Multifunctional Applications MVOTO KONGO, Patrick Sorrel TEGUIA KOUAM, Steve Cabrel TCHAPET NJAFA, Jean-Pierre NANA ENGO, Serge Guy Organic semiconductors Photovoltaics Machine learning High-throughput screening Synthetic accessibility FAIR data Computational materials science Bio-optoelectronics <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> |
| title | Data for: Data-Driven Discovery of Synthetically Compatible Organic Semiconductors for Multifunctional Applications |
| topic | Organic semiconductors Photovoltaics Machine learning High-throughput screening Synthetic accessibility FAIR data Computational materials science Bio-optoelectronics |
| url | https://doi.org/10.5281/zenodo.18201813 |