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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.
M. De La Pierre, Roberto Orlando, Lorenzo Maschio, K. Doll, P. Ugliengo, and Roberto Dovesi Journal of Computational Chemistry 32(9):1775-1784 (2011)
to dblp by dblp on Apr 28, 2011, 12:00 AM
URL | BibTeX
Ab initio periodic study of the conformational behavior of glycine helical homopeptides.
Anna Maria Ferrari, Bartolomeo Civalleri, and Roberto Dovesi Journal of Computational Chemistry 31(8):1777-1784 (2010)
to dblp by dblp on Sep 29, 2010, 12:00 AM
URL | BibTeX
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
Dovesi, R Orlando, B Civalleri, C Roetti, VR Saunders, and CM Zicovich-Wilson Zeitschrift für Kristallographie 220(5-6):571-573 (2005)
to DFT code by pmd on Aug 19, 2010, 2:25 PM
BibTeX
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code.
Fabien Pascale, Claudio M. Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, and Roberto Dovesi Journal of Computational Chemistry 25(6):888-897 (2004)
to dblp by dblp on Mar 18, 2010, 12:00 AM
URL | BibTeX
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite.
Claudio M. Zicovich-Wilson, F. J. Torres, Fabien Pascale, L. Valenzano, Roberto Orlando, and Roberto Dovesi Journal of Computational Chemistry 29(13):2268-2278 (2008)
to dblp by dblp on Mar 18, 2010, 12:00 AM
URL | BibTeX
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.
Yves Noel, Philippe D'arco, Raffaella Demichelis, Claudio M. Zicovich-Wilson, and Roberto Dovesi Journal of Computational Chemistry 31(4):855-862 (2010)
to dblp by dblp on Mar 18, 2010, 12:00 AM
URL | BibTeX
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code.
W. F. Perger, J. Criswell, Bartolomeo Civalleri, and Roberto Dovesi Computer Physics Communications 180(10):1753-1759 (2009)
to dblp by dblp on Sep 25, 2009, 12:00 AM
URL | BibTeX
CRYSTAL98 User's Manual
V.R. Saunders, R. Dovesi, C. Roetti, M. Caus, N.M. Harrison, R. Orlando, and C. M. Zicovich-Wilson Università di Torino, Torino, (1999)
by vos107 on Mar 26, 2009, 12:11 PM
BibTeX
The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code.
Mauro Ferrero, Michel Rérat, Roberto Orlando, and Roberto Dovesi Journal of Computational Chemistry 29(9):1450-1459 (2008)
to dblp by dblp on Nov 19, 2008, 12:00 AM
URL | BibTeX
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems.
Clovis Darrigan, Michel Rérat, Giuseppe Mallia, and Roberto Dovesi Journal of Computational Chemistry 24(11):1305-1312 (2003)
to dblp by dblp on Sep 7, 2004, 12:00 AM
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