Mostrando 4 resultados de: 4
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Publisher
International Journal of Hydrogen Energy(2)
Journal of Computational Chemistry(1)
Journal of Physics: Conference Series(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: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: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:googlescopusHydrogen release from solid state NaBH<inf>4</inf>
ArticleAbstract: The aim of this work is the study of the H2 release from the thermal decomposition reaction of sodiuPalabras claves:ab initio calculations, Calphad, NaBH 4, Sodium tetrahydroboride, Thermal decompositionAutores:Baricco M., Fernando Javier Torres, Palumbo M., Urgnani J.Fuentes:googlescopus