Sfoglia per Autore
Size-dependent resistivity in a micro-processed YBa2Cu3O7-delta superconducting whisker
2009-01-01 M. De La Pierre; S. Cagliero; A. Agostino; G.C. Gazzadi; M. Truccato
About orientation dependence of physico-chemical properties of HPHT diamond surfaces thermally treated in H-2 and D-2 environments
2010-01-01 Chiara Manfredotti; Pierangelo Bonino; Marco De La Pierre; Ettore Vittone; Claudio Manfredotti
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
2011-01-01 Roberto Dovesi; Marco De La Pierre; Anna M. Ferrari; Fabien Pascale; Lorenzo Maschio; Claudio M. Zicovich-Wilson
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4.
2011-01-01 M. De La Pierre; R. Orlando; L. Maschio; K. Doll; P. Ugliengo; R. Dovesi
Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
2012-01-01 Y. Noël; M. De La Pierre; L. Maschio; M. Rérat; C. M. Zicovich-Wilson; R. Dovesi
On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes
2012-01-01 C. M. Zicovich-Wilson; Y. Noël; A. M. Ferrari; R. Orlando; M. De La Pierre
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
2013-01-01 Marco De La Pierre; Panaghiotis Karamanis; Jacopo Baima; Roberto Orlando; Claude Pouchan; Roberto Dovesi
The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation
2013-01-01 M. De La Pierre; Y. Noel; S. Mustapha; A. Meyer; Ph. D'Arco; R. Dovesi
Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
2013-01-01 M. De La Pierre; C. Carteret; R. Orlando; R. Dovesi
On the use of symmetry in configurational analysis for the simulation of disordered solids
2013-01-01 Sami Mustapha; Philippe D'Arco; Marco De La Pierre; Yves Noel; Matteo Ferrabone; Roberto Dovesi
The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
2013-01-01 Cedric Carteret; Marco De La Pierre; Manuel Dossot; Fabien Pascale; Alessandro Erba; Roberto Dovesi
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study.
2014-01-01 M. De La Pierre; C. Carteret; L. Maschio; E. André; R. Orlando; R. Dovesi
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids
2014-01-01 R. Dovesi; R. Orlando; A. Erba; C. M. Zicovich-Wilson; B. Civalleri; S. Casassa; L. Maschio; M. Ferrabone; M. De la Pierre; Ph. D'Arco; Y. Noel; M. Causà; M. Rérat; B. Kirtman
On the Full Exploitation of Symmetry in Periodic (as well as Molecular) Self-Consistent-Field Ab initio Calculations.
2014-01-01 R. Orlando; M. De La Pierre; C. M. Zicovich-Wilson; A. Erba; R. Dovesi
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities
2014-01-01 L. Maschio; R. Demichelis; R. Orlando;M. De La Pierre;A. Mahmoud;R. Dovesi
Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy.
2014-01-01 M. De La Pierre; R. Demichelis; U. Wehrmeister; D. E. Jacob; P. Raiteri; J. D. Gale; R. Orlando
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite
2015-01-01 Erba, A.; Maul, J.; De La Pierre, M.; Dovesi, R.
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