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A Promising Tool to Achieve Chemical Accuracy for Density Functional Theory Calculations on Y-NO Homolysis Bond Dissociation Energies

A DFT-SOFM-RBFNN method is proposed to improve the accuracy of DFT calculations on Y-NO (Y = C, N, O, S) homolysis bond dissociation energies (BDE) by combining density functional theory (DFT) and artificial intelligence/machine learning methods, which consist of self-organizing feature mapping neur...

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Detalles Bibliográficos
Autores principales:	Li, Hong Zhi, Hu, Li Hong, Tao, Wei, Gao, Ting, Li, Hui, Lu, Ying Hua, Su, Zhong Min
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Molecular Diversity Preservation International (MDPI) 2012
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3430220/ https://www.ncbi.nlm.nih.gov/pubmed/22942689 http://dx.doi.org/10.3390/ijms13078051

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