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International Journal of Quantum Chemistry(2)
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A Simple Theoretical Model to Study the Voltage Dependence of the Electronic Structure of Phenyl Ethylene Oligomers
Conference ObjectAbstract: Although very few measurements have appeared in the open literature and there seems to be a controvePalabras claves:Charge rearrangement, DFT, molecular electronics, Negative differential resistanceAutores:Gonzalez C.A., Marquez M., Mujica V., Simon-Manso Y., Yosslen R. ArayFuentes:scopusFormulation of N‐ and v‐representable density functional theory. IV. Non‐Born–Oppenheimer approach
ArticleAbstract: Local‐scaling transformations are employed in order to formulate a desity functional theory where boPalabras claves:Autores:Eduardo V. Ludeña, Kryachko E.S., Mujica V.Fuentes:scopusInclusion of non-orthogonality on the valence bond charge-transfer model for nonlinear optical properties of push—pull molecules
ArticleAbstract: In models based on valence bond theory for pbkp_redicting nonlinear optical properties of push-pullPalabras claves:Autores:Gorayeb M., José Luis Paz, Mujica V., Squitieri E.Fuentes:scopusKohn-Sham theory and the representability problem
ArticleAbstract: The representability problems related to the one-particle density ρ{variant}(1) and, more generally,Palabras claves:Autores:Eduardo V. Ludeña, Mujica V.Fuentes:scopusVirial fragments and the Hohenberg–Kohn functional
ArticleAbstract: Starting from the Hohenberg‐Kohn functional we show that when the energy density is given as a functPalabras claves:Autores:Eduardo V. Ludeña, Mujica V.Fuentes:scopus