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The Journal of Chemical Physics(3)
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scopus(5)
Ab-Initio Calculation of the Charge Topology of the Oxygen Active Site of the (001) Surface of Pure and Doped MgO
ArticleAbstract: An ab-initio calculation of the charge density g(r) of the O site in the (001) surface of pure MgO aPalabras claves:Autores:Murgich J., Rosillo F., Yosslen R. ArayFuentes:scopusThe charge distribution and the electric field gradient at the nuclei of two‐coordinated N atoms
ArticleAbstract: From ab initio SCF‐MO calculation using a 6—31G** basis set, the relationship between the topology oPalabras claves:Autores:Murgich J., Soscun H.J., Yosslen R. ArayFuentes:scopusThe electric field gradient at the N nuclei and the topology of the charge distribution in the protonation of urea
ArticleAbstract: A relationship between some of the critical points of the Laplacian of the charge density of the N vPalabras claves:Autores:Gatti C., Murgich J., Yosslen R. ArayFuentes:scopusThe topology of the charge distribution and the electric-field gradient at the N nucleus in imines and di-imides
ArticleAbstract: A relationship between critical points that define the topology of the Laplacian of a molecular charPalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopusThe topology of the molecular charge distribution and the electric field gradient at the N atom in nitriles
ArticleAbstract: A direct relationship between the N valence shell charge topology reflected in its Laplacian and thePalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopus