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International Journal of Quantum Chemistry(3)
The Journal of Chemical Physics(3)
Journal of Chemical Physics(2)
Journal of Computational Chemistry(2)
Physical Review A - Atomic, Molecular, and Optical Physics(2)
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Química física(18)
Química analítica(14)
Física(3)
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Antiguo Testamento (Tanaj)(1)
Assessment of dynamical and nondynamical correlation energy components for the beryllium-atom isoelectronic sequence
ArticleAbstract: The partitioning of electron correlation energy into dynamical and nondynamical components is examinPalabras claves:Autores:Eduardo V. Ludeña, Hinze J., Valderrama E.Fuentes:scopusAsymptotically 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:scopusAnalysis of various quantum mechanical and DFT energy definitions. Application to atomic isoelectronic series
ArticleAbstract: Relations between the quantum mechanical and density functional theory definitions for exchange, excPalabras claves:Correlation energy, density functional theory, Exchange-correlation functionals, Isoelectronic seriesAutores:Eduardo V. Ludeña, Karasiev V.V., Valderrama E.Fuentes:scopusA Finite B-Spline Basis Set for Accurate Diatomic Molecule Calculations
ArticleAbstract: A finite basis set particularly adapted for solving the Hartree-Fock equation for diatomic moleculesPalabras claves:B-spline basis set, Diatomic molecule calculationsAutores:Artemyev A., Eduardo V. Ludeña, Hernandez A.J., Karasiev V.V.Fuentes:scopusApplication of exact analytic total energy functional for Hooke's atom to He, Li<sup>+</sup> and Be<sup>++</sup>: An examination of the universality of the energy functional in DFT
ArticleAbstract: We employ the recently generated energy density functional for Hooke's atom [Ludeña EV et al (2004)Palabras claves:Autores:Eduardo V. Ludeña, Gómez D., Karasiev V.V., Nieto P.Fuentes:scopusFormulation of N- and v-representable density functional theory. VIII. Relationship between the density-driven and the local-scaling versions
ArticleAbstract: It is shown that Cioslowski's density-driven construction of one-particle orbitals corresponds to aPalabras claves:Autores:Eduardo V. Ludeña, Kryachko E.S.Fuentes:scopusExploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation
ArticleAbstract: Using molecular dynamics simulations a systematic study of the binding energy per cross sectional arPalabras claves:binding energies per area, hydrocarbon water interface, Linear alkyl benzene sulfonates, molecular dynamicsAutores:Alejandro Martiz, Cecilia A. Paredes, Eduardo V. Ludeña, Jímenez D.M., Mauricio Heriberto Cornejo, Parra J.G., Ricardo Paredes, Samantha Samaniego, Yosslen R. ArayFuentes:scopusExact and approximate forms of the kinetic energy functional T <inf>s</inf>[ρ] for molecules obtained via local-scaling transformations
Conference ObjectAbstract: By means of a constructive procedure based on local-scaling transformations, we have obtained the foPalabras claves:DFT, Kinetic energy functional, Local-scaling transformationsAutores:Eduardo V. Ludeña, Karasiev V.V., Nieto P.Fuentes:scopusExact non-Born-Oppenheimer wave function for the Hooke-Calogero model of the H<inf>2</inf> molecule : AA useful exact molecular model for electron correlation studies
ArticleAbstract: The Hooke-Calogero model of the H2 molecule, a four body system consisting of two protons and two elPalabras claves:Autores:Eduardo V. Ludeña, 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:scopus