DOVESI, Roberto
DOVESI, Roberto
CHIMICA
A Computational Multiscale Approach to the Modeling of dynamical properties of 45S5 Bioglass®
2008-01-01 M. Corno; A. Pedone; M. C. Menziani; R. Dovesi; P. Ugliengo
A general method to obtain well localized Wannier functions for composite energy bands in LCAO periodic calculations
2001-01-01 C.M. ZICOVICH-WILSON; R. DOVESI
A new massively parallel version of CRYSTAL for large systems on High Performance Computing Architectures
2012-01-01 Roberto Orlando; Massimo Delle Piane; Ian J. Bush; Piero Ugliengo; Matteo Ferrabone; Roberto Dovesi
A new structural model for disorder in vaterite from first-principles calculations
2012-01-01 R. Demichelis; P. Raiteri; J.D. Gale; R. Dovesi
A periodic ab initio extended basis set study of α-Al2O3
1991-01-01 L. Salasco; R. Dovesi; R. Orlando; M. Causà; V.R. Saunders
A periodic ab initio study of the structure and relative stability of silica polymorphs
1998-01-01 B. CIVALLERI; C. M. ZICOVICH-WILSON ; P. UGLIENGO; V. R. SAUNDERS; R. DOVESI
A QUANTUM MECHANICAL INVESTIGATION OF THE ELECTRONIC AND MAGNETIC PROPERTIES OF CaMnO3 PEROVSKITE
1997-01-01 F. Freyria Fava; Ph. D'Arco; R.Orlando; R.Dovesi
A quantum mechanical periodic ab initio approach to Materials Science: the CRYSTAL program
1999-01-01 ORLANDO R; DOVESI R; P. UGLIENGO; ROETTI C; SAUNDERS V. R
A QUANTUM MECHANICAL STUDY OF THE PEROVSKITE STRUCTURE TYPE OF MgSiO3
1993-01-01 Ph. D'Arco; G. Sandrone; R. Dovesi; R. Orlando; V. R. Saunders
A super-cell approach for the study of localized defects in solids: carbon substitution in bulk silicon
1994-01-01 R. Orlando; R. Dovesi; P. Azavant; N.M. Harrison; V.R. Saunders
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory
2013-01-01 Lorenzo Maschio;Bernard Kirtman;Michel Rérat;Roberto Orlando;Roberto Dovesi
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments
2013-01-01 Lorenzo Maschio;Bernard Kirtman;Michel Rérat;Roberto Orlando;Roberto Dovesi
Ab initio approach to molecular crystals: a periodic Hartree-Fock study of crystalline urea
1990-01-01 R. Dovesi; M. Causà; R. Orlando; C. Roetti; V.R. Saunders
Ab initio approach to the ferroelectric properties of ABO3 perovskites: the case of KNbO3
2002-01-01 PH. BARANEK; R. DOVESI
Ab initio calculation of piezoelectric and ferroelectric properties of NaNO2'
2004-01-01 Y. NOEL; M. CATTI; R. DOVESI
Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle
2020-01-01 Lacivita V.; D'Arco P.; Mustapha S.; Bernardes D.F.; Dovesi R.; Erba A.; Rerat M.
Ab initio Hartree-Fock calculations of periodic compounds: application to semiconductors
1990-01-01 R. Orlando; R. Dovesi; C. Roetti; V.R. Saunders
Ab initio modeling of layered materials with the CRYSTAL code: an overview
2009-01-01 B. Civalleri; P. Ugliengo; C. M. Zicovich-Wilson; R. Dovesi
Ab initio periodic approach to electronic structure and magnetic exchange in A2CuO2X2 (A=Ca, Sr and X=F, Cl) High-Tc superconductor parent compounds
2003-01-01 I. DE P.R. MOREIRA; R. DOVESI
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