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Asymptotically adjusted self-consistent multiplicative parameter exchange-energy-functional method: Application to diatomic molecules
ArticleAbstract: An asymptotically adjusted self-consistent [Formula Presented] [Formula Presented] method is advancePalabras claves:Autores:Eduardo V. Ludeña, Karasiev V.V.Fuentes:scopusAn approximate universal energy functional in density functional theory
ArticleAbstract: Using Harriman's orthonormal set, a closed expression for the reduced first order density operator γPalabras claves:Autores:Eduardo V. LudeñaFuentes:scopusCondensed matter theories
BookAbstract: The orientation and physical context of the CMT Series of Workshops have always been cross-disciplinPalabras claves:Autores:Bishop R., Eduardo V. Ludeña, P. IzaFuentes:scopusFirst-principles study of the nature of niobium sulfide catalyst for hydrodesulfurization in hydrotreating conditions
ArticleAbstract: For the metal-edge of pure NbS2 catalyst mixed with Mo and promoted with V, Fe, Co, and Ni, densityPalabras claves:Autores:Alba Beatriz Vidal, Cecilia A. Paredes, David Santiago Coll, Dick Zambrano Salinas, Eduardo V. Ludeña, Henriquez F., Jímenez D.M., Mauricio Heriberto Cornejo, P. Iza, Peter Iza, Yosslen R. ArayFuentes:googlescopusElectronic ground state and wavefunctions for scandium monoxide
ArticleAbstract: Approximate wavefunctions for ScO have been calculated by the method of Roothaan to establish the grPalabras claves:Autores:Douglas Carlson R., Eduardo V. Ludeña, Moser C.Fuentes:scopusKinetic energy functionals: Exact ones from analytic model wave functions and approximate ones in orbital-free molecular dynamics
Book PartAbstract: We consider the problem of constructing kinetic energy functionals in density functional theory. WePalabras claves:Hookean systems, Kinetic energy functionals, Orbital-free Molecular DynamicsAutores:Eduardo V. Ludeña, Karasiev V.V., Lopez X., Ugalde J.M.Fuentes:scopusMolecular orbital calculations of the dissociative adsorption of a hydrogen molecule on a 14 atom nickel cluster
ArticleAbstract: MINDO/SR molecular orbital calculations have been performed for the Ni14H2 system in order to studyPalabras claves:Autores:Eduardo V. Ludeña, Hernandez A.J., Ruette F.Fuentes:scopusMolecular orbital calculations of the hydrodesulfurization of thiophene over a MoCo catalyst
ArticleAbstract: We report molecular orbital calculations (CNDO) of the desulfurization reaction of thiophene over aPalabras claves:Autores:Eduardo V. Ludeña, Ruette F.Fuentes:scopusMolecular orbital study of cobalt-oxygen interaction
ArticleAbstract: A modified CNDO-UHF procedure is used to discuss cobalt-oxygen interactions in CoO and [CoO2]q (q =Palabras claves:Autores:Eduardo V. Ludeña, Hernandez A.J., Ruette F.Fuentes:scopusSemiempirical study of electronic and bonding properties of iron silicide clusters
ArticleAbstract: Molecular orbital calculations of iron, silicon, and iron silicide clusters have been carried out usPalabras claves:Bonding properties, clusters, density of states, Iron silicide, MINDO/SRAutores:Castro G.R., Eduardo V. Ludeña, Hernandez A.J., Rodríguez L., Ruette F.Fuentes:scopus