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Atoms in Molecules Theory for Exploring the Nature of the Active Sites on Surfaces
Book PartAbstract:Palabras claves:Active sites on surfaces, Atoms in molecules, Quantum Theorie, Solid state, Structure of hydrodesulfurization MoS2 catalysts, surfaces, Three-dimensional gridAutores:Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusAtoms in Molecules Theory for exploring the crystal structure and bond nature of the MoS<inf>2</inf> bulk
ArticleAbstract: MoS2 bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describPalabras claves:Atoms in molecules theory, density functional theory, Hydrodesulfurization, Molybdenum sulfideAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusAtoms in molecules theory for exploring the nature of the MoS<inf>2</inf> catalyst edges sites
ArticleAbstract: The nature of the MoS2 catalyst edge was studied using the atoms in molecules theory. The network ofPalabras claves:Atoms in molecules theory, density functional theory, Molybdenum sulfide catalystAutores:Rodríguez J.A., Yosslen R. ArayFuentes:scopusBehavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations
ArticleAbstract: Interfacial properties of water/SDS+1-butanol/n-octane and water/SDS+2-butanol/n-octane systems havePalabras claves:Co-surfactants, Emulsions, INTERFACE, molecular dynamics, SurfactantsAutores:P. Iza, Parra J.G., Peter Iza, Schott E., Yosslen R. Aray, Zarate X.P.Fuentes:googlescopusC library for topological study of the electronic charge density
ArticleAbstract: The topological study of the electronic charge density is useful to obtain information about the kinPalabras claves:C language, multidimensional interpolation, QTAIMAutores:Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusAn implementation of the atoms in molecules theory to the FPLAPW method
ArticleAbstract: The "atoms in molecules" theory (AIM) is very useful to extract significant information from the elePalabras claves:Atoms in molecules theory, density functional theory, Full potential linearized augmented-plane wave method, Topology of the electronic charge density, WIEN 97Autores:Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopus14 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:scopus14N NQR and the Molecular Charge Topology in Coordinated Ammonia
ArticleAbstract: 14N NQR spectra of [Co(NH3)6] • 3C1, [Co(NH3)5CO3] • NO3, [Zn(NH3)4] • 2C1, [Zn(NH3)4] (BF4)2, and [Palabras claves:14N NQR, Ammonia, Charge distribution, complex, TopologyAutores:Murgich J., Rico E., Yosslen R. ArayFuentes:scopus<sup>14</sup>N NQR and ab initio MO calculations of quinolines, naphthyridines, and benzodiazines
ArticleAbstract: The 14N NQR spectra of quinoline, 2-chloroquinoline, 1,5-naphthyridine and its hydrated form, 1,8-naPalabras claves:Autores:Marino R.A., Murgich J., Soscun H.J., Yosslen R. ArayFuentes:scopus<sup>14</sup>N nuclear quadrupole resonance and ab initio MO study of organic azides
ArticleAbstract: An ab inito SCF-MO calculation of the electric field gradient (EFG) using a double zeta basis set wiPalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopus