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Article(4)
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Journal of Physical Chemistry B(2)
International Journal of Quantum Chemistry(1)
Zeitschrift fur Physikalische Chemie(1)
Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO<inf>3</inf> calcite
ArticleAbstract: The static and high frequency dielectric tensors, Born effective charges, vibrational spectrum at thPalabras claves:Ab Initio Simulation, Calcite, IR Intensities, VibrationsAutores:Doll K., Dovesi R., Fernando Javier Torres, Pascale F., Valenzano L., Zicovich-Wilson C.M.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:googlescopusEthanol 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: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:googlescopus