Supplemental Material: Automated Exploration of Radical-Molecule Chemistry: The Case of Oxirane + CH in the ISM
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| Autores principales: | Bensberg, Moritz, Alessandrini, Silvia, Melosso, Mattia, Puzzarini, Cristina, Reiher, Markus |
|---|---|
| Formato: | Recurso digital |
| Publicado: |
Zenodo
2025
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| Acceso en línea: | |
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