CIVALLERI, Bartolomeo
CIVALLERI, Bartolomeo
CHIMICA
17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites
2021-01-01 Bruzzese P.C.; Salvadori E.; Jager S.; Hartmann M.; Civalleri B.; Poppl A.; Chiesa M.
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case
2007-01-01 S. TOSONI; C. TUMA; J. SAUER; B. CIVALLERI; P. UGLIENGO
A computational multiscale strategy to the study of amorphous materials
2007-01-01 G. MALAVASI; M.C. MENZIANI; A. PEDONE; B. CIVALLERI; M. CORNO; P. UGLIENGO
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 study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface
2006-01-01 J. Scaranto; G. Mallia; S. Giorgianni; C. M. Zicovich-Wilson; B. Civalleri; N. M. Harrison
A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code
2008-01-01 F. J. TORRES; P. UGLIENGO; B. CIVALLERI; A. TERENTYEV; C. PISANI
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect
2018-01-01 Rã©rat, Michel; Karamanis, Panaghiotis; Civalleri, Bartolomeo; Maschio, Lorenzo; Lacivita, Valentina; Kirtman, Bernard
Ab initio calculation of the crystalline structure and IR spectrum of polymers: Nylon 6 polymorphs
2012-01-01 C. Quarti; A. Milani; B. Civalleri; R. Orlando; C. Castiglioni
Ab initio investigation of structure and cohesive energy of crystalline urea
2007-01-01 B. Civalleri; K. Doll K; C.M. Zicovich-Wilson
Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
2008-01-01 B. Civalleri; F. J. Torres; R. Demichelis; A. Terentyev; P. Ugliengo
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 study of the conformational behaviour of glycine helical homopolypeptides
2010-01-01 A.M. Ferrari; B. Civalleri; R. Dovesi
Ab initio prediction of materials properties with CRYSTAL: MOF-5 as a case study
2006-01-01 B. CIVALLERI; F. NAPOLI; Y. NOEL; C. ROETTI; R. DOVESI
Ab initio QM study of hydroxyapatite (001) and (100) surfaces
2006-01-01 M. Corno; P. Ugliengo; B. Civalleri; C. Busco
Ab Initio Quantum Simulation in Solid State Chemistry
2005-01-01 DOVESI R; CIVALLERI B; ORLANDO R; ROETTI R; SAUNDERS V.R
Ab Initio Study of the Adducts of Small Molecules with the Isolated Hydroxyl of Silica and the Bronsted Site in Zeolites: A Comparison between B3-LYP and MP2 Methods
1998-01-01 B. CIVALLERI; E. GARRONE; P. UGLIENGO
Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method
2010-01-01 L. Maschio; D. Usvyat; B. Civalleri
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
2009-01-01 W. F. Perger; J. Criswell; B. Civalleri; R. Dovesi
Ab-Initio Fully Periodic Characterization of MOF-74-M (M = Mg, Mn, Ni, Zn): Structures and Enthalpies of Adsorption
2011-01-01 L. Valenzano; B. Civalleri; W. F. Perger
Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study
2006-01-01 B. Civalleri; F. Napoli; Y. Noel; C. Roetti; R. Dovesi