DOVESI, Roberto

DOVESI, Roberto  

CHIMICA  

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Titolo Data di pubblicazione Autore(i) File
A Computational Multiscale Approach to the Modeling of dynamical properties of 45S5 Bioglass® 2008 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 C.M. ZICOVICH-WILSON; R. DOVESI
A periodic ab initio extended basis set study of α-Al2O3 1991 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 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 F. Freyria Fava; Ph. D'Arco; R.Orlando; R.Dovesi
A quantum mechanical periodic ab initio approach to Materials Science: the CRYSTAL program 1999 ORLANDO R; DOVESI R; P. UGLIENGO; ROETTI C; SAUNDERS V. R
A QUANTUM MECHANICAL STUDY OF THE PEROVSKITE STRUCTURE TYPE OF MgSiO3 1993 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 R. Orlando; R. Dovesi; P. Azavant; N.M. Harrison; V.R. Saunders
The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum 2017 Salustro, Simone; Sansone, Giuseppe; Zicovich-Wilson, Claudio M; Noël, Yves; Maschio, Lorenzo; Dovesi, Roberto
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 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 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 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 PH. BARANEK; R. DOVESI
Ab initio calculation of piezoelectric and ferroelectric properties of NaNO2' 2004 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 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 R. Orlando; R. Dovesi; C. Roetti; V.R. Saunders
Ab initio modeling of layered materials with the CRYSTAL code: an overview 2009 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 I. DE P.R. MOREIRA; R. DOVESI
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
Ab initio periodic study of the conformational behaviour of glycine helical homopolypeptides 2010 A.M. Ferrari; B. Civalleri; R. Dovesi