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International Journal of Hydrogen Energy(2)
International Journal of Quantum Chemistry(2)
Journal of Physical Chemistry B(2)
ACS Omega(1)
Calphad: Computer Coupling of Phase Diagrams and Thermochemistry(1)
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Química física(10)
Química inorgánica(7)
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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: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:scopusHydrogen 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:googlescopusUnveiling the structure-reactivity relationship involved in the reaction mechanism of the HCl-catalyzed alkyl t-butyl ethers thermal decomposition. A computational study
ArticleAbstract: The gas-phase thermal decomposition of a series of alkyl t-butyl ethers catalyzed by hydrogen chloriPalabras claves:ethers decomposition, hydrogen chloride, reaction mechanism, structure-reactivity relationshipAutores:César H. Zambrano, Fernando Javier Torres, Flores-Morales V., Jose R. Mora, Lorena Maribel Meneses-Olmedo, Luis Rincon, Marquez E.A., Sebastian CuestaFuentes:scopusVibrational spectrum of katoite Ca<inf>3</inf>Al<inf>2</inf>[(OH) <inf>4</inf>]<inf>3</inf>: A periodic ab initio study
ArticleAbstract: The vibrational spectrum of the Si-free katoite hydrogarnet (116 atoms in the unit cell) has been caPalabras claves:Autores:Dovesi R., Fernando Javier Torres, Orlando R., Pascale F., Ugliengo P., Zicovich-Wilson C.M.Fuentes:googlescopusTheoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
ArticleAbstract: In the present study, a theoretical investigation of the potential of various metal-functionalized RPalabras claves:Adsorption, DFT, Dispersive forces, H storage 2, Macrocycles, PyrogallolAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Miguel Angel Méndez, Soetens J.C., Víctor PosliguaFuentes:scopusTheoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis
ArticleAbstract: In the present work, the pyrolysis reaction mechanism of both furfuryl benzoate and furfuryl acetatePalabras claves:density functional theory, Natural bond orbital, pyrolysis, Reaction force, Transition stateAutores:Carlos Muñoz, César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis RinconFuentes:scopus