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Full-dimensional neural network potential energy surface and dynamics of the CH(2)OO + H(2)O reaction

An accurate global full-dimensional machine learning-based potential energy surface (PES) of the simplest Criegee intermediate (CH(2)OO) reaction with water monomer was developed based on the high level of extensive CCSD(T)-F12a/aug-cc-pVTZ calculations. This analytical global PES not only covers th...

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Detalles Bibliográficos
Autores principales:	Wu, Hao, Fu, Yanlin, Dong, Wenrui, Fu, Bina, Zhang, Dong H.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2023
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10153484/ https://www.ncbi.nlm.nih.gov/pubmed/37143908 http://dx.doi.org/10.1039/d3ra02069j

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