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Basis set dependent SCα exchange-only and exchange-correlation calculations
ArticleAbstract: The basis set dependent SCα approximation was applied to the LDA, PW91, and B1x exchange functionalPalabras claves:Autores:Eduardo V. Ludeña, Gonzalez C.A., González I., Hernandez A.J., Karasiev V.V.Fuentes:scopusA 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:scopusCoverage effects and the nature of the metal-sulfur bond in S/Au(111): High-resolution photoemission and density-functional studies
ArticleAbstract: Abstract: The bonding of sulfur to surfaces of gold is an important subject in several areas of chemPalabras claves:Autores:Dvorak J., Gonzalez C.A., Hrbek J., Jirsak T., Liu G., Rodríguez J.A., Yosslen R. ArayFuentes:scopusElectrostatics for exploring the nature of water adsorption on the laponite sheets surface
ArticleAbstract: In this work, the topology of the electrostatic potential using density functional theory for periodPalabras claves:Autores:Coll S., Gonzalez C.A., Marquez M., Rodríguez J.A., Simon-Manso Y., Weitz D.A., Yosslen R. ArayFuentes:scopusErratum: Basis set dependent SCα exchange-only and exchange-correlation calculations (J. Chem. Phys. (2003) 118 (8161))
OtherAbstract:Palabras claves:Autores:Eduardo V. Ludeña, Gonzalez C.A., González I., Hernandez A.J., Karasiev V.V.Fuentes:scopus