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Ab initio calculation of gas-phase methyl radical formation over Mg<sup>2+</sup>O<sup>2-</sup> and Li<sup>+</sup>O<sup>-</sup> adsorption model sites
ArticleAbstract: The interaction of CH4 with Mg2+ O2- and Li+O- adsorption model sites was studied using ab initio caPalabras claves:Autores:Rodrŕguez J., Ruette F., 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 MO study of electronic substituent effects in nitriles
ArticleAbstract: Ab-initio MO calculations using a 4-31G basis were performed for R-CNs with R = H, Cl, CCH, CN, NO,Palabras claves:Autores:Gomperts R., Murgich J., Soscun H.J., Yosslen R. ArayFuentes:scopusForce field for in-plane vibrations of tetracyanoquinodimethane (TCNQ)
ArticleAbstract: The force field for the in-plane vibrations of TCNQ and TCNQ-d4, has been calculated by the iterativPalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopusElectric field gradient and force constant in nitriles
ArticleAbstract: The relationship between the principal component of the electric field gradient (eqN) and the stretcPalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopusNucleophilic attack on the cyano group: a description in terms of the laplacian of the molecular charge density
ArticleAbstract: Nucleophilic attack towards the C atom of the CN group in CH3CN, NH2CN and FCN is analyzed on the baPalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopusLocal density calculations of correlation energy for molecular systems
ArticleAbstract: The correlation energy for various diatomic molecules is calculated employing the expressions recentPalabras claves:Autores:López‐boada R., Valderrama E., Yosslen R. ArayFuentes:scopusRegional virial in diatomic molecules: two criteria for defining zero-flux dividing surfaces
ArticleAbstract: The dividing surfaces defining the regions where a variationally determined virial theorem holds canPalabras claves:Autores:Garcia‐Sucre M., Mujica V., Yosslen R. ArayFuentes:scopus