Mostrando 5 resultados de: 5
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Article(5)
Publisher
Journal of Physical Chemistry B(2)
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry(1)
International Journal of Hydrogen Energy(1)
Journal of Physical Chemistry C(1)
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: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: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:googlescopusThermodynamic and ab initio investigation of the Al-H-Mg system
ArticleAbstract: A coupled ab initio and thermodynamic study of the Al-H-Mg system has been carried out and a self-coPalabras claves:First principles calculations, Hydrogen storage materials, Magnesium alanate Mg(AlH ) 4 2, Phase diagrams, Thermodynamic calculationsAutores:Ares J.R., Baricco M., Fernandez J.F., Fernando Javier Torres, Palumbo M., Pisani C.Fuentes:googlescopus