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Study of NO and CO dissociation on the (100) Cu surface using density functional theory and the topological analysis of the electronic density and its Laplacian
ArticleAbstract: Molecular orbital ab initio Hartree-Fock, post-Hartree-Fock at the MP2 and QCISD levels, and densityPalabras claves:(100) Cu surface, Atomic graph, Carbon monoxide, density functional theory, Laplacian of the electronic density, Molecular graph, Nitrogen monoxideAutores:Rodríguez J.A., Yosslen R. ArayFuentes:scopusThe topology of the valence shall and the electric field gradient at the nitrogen nucleus in aziridines
ArticleAbstract: The ab initio molecular charge density ρ(r) of substituted aziridines was calculated at the MP2 levePalabras claves:Aziridines, Electric field gradient, Laplacian of the charge density, Molecular charge distributionAutores:Murgich J., Rodríguez J.A., Rosillo F., Yosslen R. ArayFuentes:scopus