Mostrando 8 resultados de: 8
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Journal of Physical Chemistry B(3)
Journal of Physical Chemistry C(2)
International Journal of Hydrogen Energy(1)
Journal of Physics: Conference Series(1)
Macromolecules(1)
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Química física(5)
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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:googlescopusAb Initio investigation of the interaction of H<inf>2</inf> with lithium exchanged low-silica chabazites
Conference ObjectAbstract: The interaction of molecular hydrogen with the polarizing centers of lithium-exchanged chabazites wiPalabras claves:Autores:Civalleri B., Demichelis R., Fernando Javier Torres, Terentyev A., Ugliengo P.Fuentes:googlescopusAn 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: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: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:googlescopusInteraction of H<inf>2</inf> with alkali-metal-exchanged zeolites: A quantum mechanical study
ArticleAbstract: Recently, zeolites have been proposed as media for hydrogen by means of molecular adsorption. The inPalabras claves:Autores:Civalleri B., Fernando Javier Torres, Ricchiardi G., Vitillo J.G., Zecchina A.Fuentes:googlescopusUniplanar orientations as a tool to assign vibrational modes of polymer chain
ArticleAbstract: The occurrence of films with different uniplanar orientations of the crystalline phase, which allowsPalabras claves:Autores:Albunia A.R., Civalleri B., Fernando Javier Torres, Guerra G., Rizzo 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