Improving the Accuracy of Density Functional Theory (DFT) Calculation for Homolysis Bond Dissociation Energies of Y-NO Bond: Generalized Regression Neural Network Based on Grey Relational Analysis and Principal Component Analysis

We propose a generalized regression neural network (GRNN) approach based on grey relational analysis (GRA) and principal component analysis (PCA) (GP-GRNN) to improve the accuracy of density functional theory (DFT) calculation for homolysis bond dissociation energies (BDE) of Y-NO bond. As a demonst...

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Detalles Bibliográficos
Autores principales: Li, Hong Zhi, Tao, Wei, Gao, Ting, Li, Hui, Lu, Ying Hua, Su, Zhong Min
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2011
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3127115/
https://www.ncbi.nlm.nih.gov/pubmed/21731439
http://dx.doi.org/10.3390/ijms12042242

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