A benchmark dataset for Hydrogen Combustion

The generation of reference data for deep learning models is challenging for reactive systems, and more so for combustion reactions due to the extreme conditions that create radical species and alternative spin states during the combustion process. Here, we extend intrinsic reaction coordinate (IRC)...

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Detalles Bibliográficos
Autores principales: Guan, Xingyi, Das, Akshaya, Stein, Christopher J., Heidar-Zadeh, Farnaz, Bertels, Luke, Liu, Meili, Haghighatlari, Mojtaba, Li, Jie, Zhang, Oufan, Hao, Hongxia, Leven, Itai, Head-Gordon, Martin, Head-Gordon, Teresa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9114378/
https://www.ncbi.nlm.nih.gov/pubmed/35581204
http://dx.doi.org/10.1038/s41597-022-01330-5

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