DE LA PIERRE, MARCO

DE LA PIERRE, MARCO  

CHIMICA  

Mostra records
Risultati 1 - 18 di 18 (tempo di esecuzione: 0.046 secondi).
Titolo Data di pubblicazione Autore(i) File
Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases 2013 Marco De La Pierre; Panaghiotis Karamanis; Jacopo Baima; Roberto Orlando; Claude Pouchan; Roberto Dovesi
About orientation dependence of physico-chemical properties of HPHT diamond surfaces thermally treated in H-2 and D-2 environments 2010 Chiara Manfredotti; Pierangelo Bonino; Marco De La Pierre; Ettore Vittone; Claudio Manfredotti
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 2014 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
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 Y. Noël; M. De La Pierre; L. Maschio; M. Rérat; C. M. Zicovich-Wilson; R. Dovesi
On the Full Exploitation of Symmetry in Periodic (as well as Molecular) Self-Consistent-Field Ab initio Calculations. 2014 R. Orlando; M. De La Pierre; C. M. Zicovich-Wilson; A. Erba; R. Dovesi
On the use of symmetry in configurational analysis for the simulation of disordered solids 2013 Sami Mustapha; Philippe D'Arco; Marco De La Pierre; Yves Noel; Matteo Ferrabone; Roberto Dovesi
On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes 2012 C. M. Zicovich-Wilson; Y. Noël; A. M. Ferrari; R. Orlando; M. De La Pierre
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 M. De La Pierre; R. Orlando; L. Maschio; K. Doll; P. Ugliengo; R. Dovesi
Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy. 2014 M. De La Pierre; R. Demichelis; U. Wehrmeister; D. E. Jacob; P. Raiteri; J. D. Gale; R. Orlando
Size-dependent resistivity in a micro-processed YBa2Cu3O7-delta superconducting whisker 2009 M. De La Pierre; S. Cagliero; A. Agostino; G.C. Gazzadi; M. Truccato
Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite 2015 Erba, A.; Maul, J.; De La Pierre, M.; Dovesi, R.
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study. 2014 Y. Nöel; M. De La Pierre; C. M. Zicovich-Wilson; R. Orlando; R. Dovesi
The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation 2013 M. De La Pierre; Y. Noel; S. Mustapha; A. Meyer; Ph. D'Arco; R. Dovesi
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study 2011 Roberto Dovesi; Marco De La Pierre; Anna M. Ferrari; Fabien Pascale; Lorenzo Maschio; Claudio M. Zicovich-Wilson
The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study. 2014 M. De La Pierre; C. Carteret; L. Maschio; E. André; R. Orlando; R. Dovesi
The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities 2014 L. Maschio; R. Demichelis; R. Orlando;M. De La Pierre;A. Mahmoud;R. Dovesi
The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation 2013 Cedric Carteret; Marco De La Pierre; Manuel Dossot; Fabien Pascale; Alessandro Erba; Roberto Dovesi
Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds 2013 M. De La Pierre; C. Carteret; R. Orlando; R. Dovesi