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scopus(4)
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:scopusMolecular recognition and molecular mechanics of micelles of some model asphaltenes and resins
ArticleAbstract: Molecular mechanical calculations of resins and a highly aromatic model asphaltene extracted from thPalabras claves:Autores:Jesús Rodríguez M., Murgich J., Yosslen R. ArayFuentes:scopusMCSCF-CAS calculation of the charge topology of model oxygen adsorption sites in MgO and LiO
ArticleAbstract: It was found that the topology of the Laplacian of the molecular charge distribution can be used inPalabras claves:Autores:Murgich J., Rodríguez J.A., Ruette 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:scopus