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Ab 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:googlescopusAb 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:googlescopusVibrational 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