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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: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: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