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Journal of Physical Chemistry B(4)
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A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code
ArticleAbstract: In the present paper, a review of our previously published results about the ab initio modeling on tPalabras claves:ab initio calculations, Hydrogen storage, ZeolitesAutores:Civalleri B., Fernando Javier Torres, Pisani C., Terentyev A., Ugliengo P.Fuentes:googlescopusA topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications
ArticleAbstract: The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dPalabras claves:Atoms in molecule, Carbon hypercoordination, Electron localization function, Topological analysisAutores:Almeida R., César H. Zambrano, Fernando Javier Torres, José Luis Burgos, Jose R. Mora, Luis E. Seijas, Luis Rincon, Paúl Pozo-GuerrónFuentes:googlescopusAb initio simulation of the IR spectra of pyrope, grossular, and andradite
ArticleAbstract: IR spectra of pyrope Mg3Al2Si3O 12, grossular Ca3Al2Si3O 12 and andradite Ca3Fe2Si3O 12 garnets werePalabras claves:Ab initio, Dynamical matrix, Gaussian basis sets, Periodic calculations, Vibrational spectrumAutores:Dovesi R., Fernando Javier Torres, Orlando R., Pascale F., Valenzano L., Zicovich-Wilson C.M.Fuentes: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:googlescopusAdsorption of Mercury on Oxidized Graphenes
ArticleAbstract: Graphene oxide (GO) and its reduced form, reduced graphene oxide (rGO), are among the most predominaPalabras claves:Adsorption, Graphene oxide, mercury(II), reduced graphene oxideAutores:Arias Polanco M., Bellucci S., Caputi L.S., Cristian Vacacela Gomez, Fabian E. Arias Arias, Fernando Javier Torres, John Marcos Quispillo Moyota, Marco Guevara, Miguel Ángel Sáez Paguay, Scarcello A., Straface S., Talia Tene FernándezFuentes:scopusAn ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage
ArticleAbstract: A theoretical B3LYP study, adopting a polarized double-ζ quality Gaussian basis set, was performed tPalabras claves:Autores:Civalleri B., Fernando Javier Torres, Pisani C., Ugliengo P.Fuentes:googlescopusDopamine Adsorption on Rutile TiO<inf>2</inf>(110): Geometry, Thermodynamics, and Core-Level Shifts from First Principles
ArticleAbstract: The modification of the rutile TiO2(110) surface with dopamine represents the best example of the fuPalabras claves:Autores:Fernando Javier Torres, Joana Bustamante, Jorge Ontaneda, Noemi Cadmen, Richard RiveraFuentes:scopusEthanol adsorption on SrTiO<inf>3</inf> surfaces
ArticleAbstract: Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUPalabras claves:Adsorption, electronic structure, ethanol, Periodic LUC model, SrTiO surface 3Autores:Fernando Javier Torres, Stashans A., Viteri R.Fuentes:scopusNormal 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:googlescopusNormal vibrational analysis of the syndiotactic polystyrene s(2/1)2 helix
ArticleAbstract: The full vibrational spectra of the γ, δ and ε crystalline phases of syndiotactic polystyrene (sPS),Palabras claves:Autores:Albunia A.R., Civalleri B., Fernando Javier Torres, Guerra G., Meyer A., Pellegrino Musto , Rizzo P.Fuentes:googlescopus