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A 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:scopusAB INITIO interaction and spectral properties of CO<sup>+</sup>-He
Conference ObjectAbstract: Ab initio calculations at the CCSD(T) level of theory in the framework of the supermolecule approachPalabras claves:Autores:Hernandez A.J., José Luis Paz, Lugo I., Salazar M.C.Fuentes:scopusEffects of the dipole moments behavior on a vibronic coupling model for the four-wave mixing signal
ArticleAbstract: In the present work, we have studied modifications in the transition and permanent dipole moments ofPalabras claves:Dipole moments, FWM signal, Vibronic couplingAutores:Cusati T., Hernandez A.J., José Luis PazFuentes: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:scopusStudy of additional resonances in frequency space and permanent dipole moment effects on nondegenerate four-wave mixing signals
ArticleAbstract: The characteristics of the resonances emerging as a consequence of incorporating a permanent dipolePalabras claves:Autores:Bessega M.C., Cárdenas A.E., Hernandez A.J., José Luis PazFuentes:scopusTheoretical calculations for catalytic activation of N<inf>2</inf> on a modelled iron adsorption site
ArticleAbstract: MINDO/SR-UHF calculations were done on [FeN2]q(q = 1, 0 or -1 ) systems in end-on and side-on geometPalabras claves:Autores:Hernandez A.J., Luis Rincon, Ruette F.Fuentes:googlescopusTheoretical calculations of the kinetics and mechanisms of the gas phase elimination of primary, secondary, and tertiary 2-hydroxyalkylbenzenes
ArticleAbstract: Theoretical study of the elimination kinetics of 2-phenylethanol, 1-phenyl-2-propanol, and 2-methyl-Palabras claves:1-phenyl-2-propanol and 2-methyl-1-phenyl-2-propanol, 2-phenylethanol, Ab initio and DFT calculations, Gas-phase elimination, kineticsAutores:Albornoz J., Chuchania G., Córdova-Sintjago T.C., Hernandez A.J., Jose R. Mora, Lezama J.Fuentes:googlescopus