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14 N NQR in 1, 10-Phenanthroline and Dicyano bis(l, 10-phenanthroline)iron(III)
ArticleAbstract: 14N NQR spectra of 1, 10-phenanthroline and of dicyano bis(l, 10phenanthroline)iron(III) were obtainPalabras claves:14N NQR, Charge distribution, complex, Phenanthroline, TopologyAutores:Bonalde I., Murgich J., Rico E., Yosslen R. ArayFuentes:scopusAb initia MO calculation in terms of localized orbitals of the <sup>14</sup>N electric field gradient in nitriles
ArticleAbstract: The contributions of each localized orbital of the CN group and of the molecular remainder to the NPalabras claves:Autores:Gomperts R., Murgich J., Saavedra J., Urdaneta C., Yosslen R. ArayFuentes:scopusAb initio study of the molecular electrostatic potential of monocyclic and bicyclic azines
ArticleAbstract: An ab initio SCP MO study of the molecular electrostatic potential was performed on a series of monoPalabras claves:Autores:Hinchliffe A., Murgich J., Soscun M H., Yosslen R. ArayFuentes:scopusAb-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:scopusMO ab initio MCSCF calculation of the charge topology in the H abstraction from CH<inf>4</inf> by MgO and LiO molecules
ArticleAbstract: MCSCF-CAS and SCF ab initio calculations were carried out for the abstraction of H from CH4 by MgO aPalabras claves:Autores:Murgich J., Rodríguez J.A., Ruette 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 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 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