DEMICHELIS, Raffaella
DEMICHELIS, Raffaella
Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
2008-01-01 B. Civalleri; F. J. Torres; R. Demichelis; A. Terentyev; P. Ugliengo
Ab initio quantum mechanical study of akdalaite (5 Al2O3 · H2O): structure and vibrational spectrum
2008-01-01 R. Demichelis; Y. Noel; C. M. Zicovich-Wilson; C. Roetti; L. Valenzano; R. Dovesi
Ab initio quantum mechanical study of gamma-AlOOH boehimite: structure and vibrational spectrum
2009-01-01 Y. Noel; R. Demichelis; F. Pascale; P. Ugliengo; R. Orlando; R. Dovesi
Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: The case of α-Al2O3
2015-01-01 Erba, Alessandro; Maul, Jefferson; Demichelis, Raffaella; Dovesi, Roberto
Magnetic interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 garnets. An ab initio all-electron quantum mechanical simulation
2010-01-01 A. Meyer; W. F. Perger; R. Demichelis; B. Civalleri; R. Dovesi
On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates
2010-01-01 R. Demichelis; B. Civalleri; M. Ferrabone; R. Dovesi
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.
2010-01-01 Y. Noel; Ph. D'Arco; R. Demichelis; C.M. Zicovich-Wilson; R. Dovesi
Performance of 12 DFT functionals in the study of crystal systems: Al2SiO5 orthosilicates and Al hydroxides as a case study
2010-01-01 Demichelis R.; Civalleri B.; D'Arco P.; Dovesi R.
Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 Spessartine
2009-01-01 L. Valenzano; A. Meyer; R. Demichelis; B. Civalleri; R. Dovesi
Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine
2015-01-01 Ferrari, A. M.; Demichelis, R.; Pascale, F.; Meyer, A.; Maschio, L.; Dovesi, R.
Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
2009-01-01 Ph. D’Arco; Y. Noel; R. Demichelis; R. Dovesi
Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
2010-01-01 Raffaella Demichelis; Yves Noel; Philippe D’Arco; Lorenzo Maschio; Roberto Orlando; Roberto Dovesi
Structure and stability of aluminium trihydroxidesbayerite and gibbsite: a quantum mechanical ab initiostudy with the CRYSTAL06 code.
2008-01-01 R. Demichelis; B. Civalleri; Y. Noel; A. Meyer; R. Dovesi
Structure and stability of the Al(OH)3 polymorphs doyleite and nordstrandite: a quantum mechanical ab initio study with the CRYSTAL06 code.
2009-01-01 R. Demichelis; M. Catti; R. Dovesi
The vibrational spectrum of alpha-AlOOH diaspore: An ab initio study with the CRYSTAL code
2007-01-01 DEMICHELIS R; NOEL Y; CIVALLERI B; ROETTI C; FERRERO M; DOVESI R