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A valence bond study of the activation of methyl halides bonds by electric fields
ArticleAbstract: In the present work, the activation of methyl halides bonds under experience of an external electricPalabras claves:alkyl-halides, external electric fields, Valence bond, σ -bond activationAutores:Fernando Javier Torres, Gerardo Armijos-Capa, Jose R. Mora, Luis Rincon, Paúl Pozo-Guerrón, Vladimir RodríguezFuentes:googlescopusAb initio study of the structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) and its branched isomers
ArticleAbstract: Structural, electronic, and thermodynamic properties of linear perfluorooctane sulfonate (PFOS) andPalabras claves:Ab initio, Branched isomers, DFT, PFOSAutores:Blowers P., Fernando Javier Torres, Sierra-Alvarez R., Valeria Ochoa-HerreraFuentes:googlescopusAb initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO<inf>3</inf> calcite
ArticleAbstract: The static and high frequency dielectric tensors, Born effective charges, vibrational spectrum at thPalabras claves:Ab Initio Simulation, Calcite, IR Intensities, VibrationsAutores:Doll K., Dovesi R., Fernando Javier Torres, Pascale F., Valenzano L., Zicovich-Wilson C.M.Fuentes:googlescopusExploring the Non-Covalent Bonding in Water Clusters
ArticleAbstract: QTAIM and source function analysis were used to explore the non-covalent bonding in twelve differentPalabras claves:Hydrogen bonds, non-covalent interactions, QTAIM, source functionAutores:Alí-Torres J., Almeida R., César H. Zambrano, Fernando Javier Torres, Luis E. Seijas, Luis RinconFuentes:googlescopusNormal vibrational analysis of a trans-planar syndiotactic polystyrene chain
ArticleAbstract: The full vibrational spectra of α and β crystalline phases of syndiotactic polystyrene (sPS), that iPalabras claves:Autores:Albunia A.R., Civalleri B., Fernando Javier Torres, Guerra G., Musto P., Pisani C.Fuentes:googlescopusVibrational spectrum of katoite Ca<inf>3</inf>Al<inf>2</inf>[(OH) <inf>4</inf>]<inf>3</inf>: A periodic ab initio study
ArticleAbstract: The vibrational spectrum of the Si-free katoite hydrogarnet (116 atoms in the unit cell) has been caPalabras claves:Autores:Dovesi R., Fernando Javier Torres, Orlando R., Pascale F., Ugliengo P., Zicovich-Wilson C.M.Fuentes:googlescopusTheoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite
ArticleAbstract: An enthalpy of adsorption of ca. -10 kJ/mol was theoretically pbkp_redicted for the interaction of mPalabras claves:Autores:Civalleri B., Fernando Javier Torres, Pisani C., Terentyev A., Ugliengo P.Fuentes:googlescopus