Bartolomeo Civalleri
Bartolomeo Civalleri
University of Torino - Department of Chemistry
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Citata da
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
CRYSTAL14: A program for the ab initio investigation of crystalline solids
R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson, B Civalleri, S Casassa, ...
International Journal of Quantum Chemistry 114 (19), 1287-1317, 2014
Disclosing the complex structure of UiO-66 metal organic framework: a synergic combination of experiment and theory
L Valenzano, B Civalleri, S Chavan, S Bordiga, MH Nilsen, S Jakobsen, ...
Chemistry of Materials 23 (7), 1700-1718, 2011
CRYSTAL14 user’s manual
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
University of Torino, Torino, 382, 2014
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
F Pascale, CM Zicovich‐Wilson, F Lpez Gejo, B Civalleri, R Orlando, ...
Journal of computational chemistry 25 (6), 888-897, 2004
Quantum‐mechanical condensed matter simulations with CRYSTAL
R Dovesi, A Erba, R Orlando, CM Zicovich‐Wilson, B Civalleri, L Maschio, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (4), e1360, 2018
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
B Civalleri, CM Zicovich-Wilson, L Valenzano, P Ugliengo
CrystEngComm 10 (4), 405-410, 2008
CRYSTAL2003 user’s manual
VR Saunders, R Dovesi, C Roetti, R Orlando, CM Zicovich-Wilson, ...
University of Torino, Torino 14, 2003
H 2 storage in isostructural UiO-67 and UiO-66 MOFs
S Chavan, JG Vitillo, D Gianolio, O Zavorotynska, B Civalleri, S Jakobsen, ...
Physical Chemistry Chemical Physics 14 (5), 1614-1626, 2012
Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74
L Valenzano, B Civalleri, S Chavan, GT Palomino, CO Aren, S Bordiga
The Journal of Physical Chemistry C 114 (25), 11185-11191, 2010
Hartree–Fock geometry optimisation of periodic systems with the CRYSTAL code
B Civalleri, P D'Arco, R Orlando, VR Saunders, R Dovesi
Chemical Physics Letters 348 (1-2), 131-138, 2001
Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches
Y Noel, CM Zicovich-Wilson, B Civalleri, P D’arco, R Dovesi
Physical Review B 65 (1), 014111, 2001
Ab initio quantum simulation in solid state chemistry
R Dovesi, B Civalleri, C Roetti, VR Saunders, R Orlando
Reviews in computational chemistry 21, 1-125, 2005
Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework
JC Tan, B Civalleri, CC Lin, L Valenzano, R Galvelis, PF Chen, ...
Physical review letters 108 (9), 095502, 2012
Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study
B Civalleri, F Napoli, Y Nol, C Roetti, R Dovesi
CrystEngComm 8 (5), 364-371, 2006
Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca 10 (PO 4) 6 (OH) 2
M Corno, C Busco, B Civalleri, P Ugliengo
Physical Chemistry Chemical Physics 8 (21), 2464-2472, 2006
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code
WF Perger, J Criswell, B Civalleri, R Dovesi
Computer Physics Communications 180 (10), 1753-1759, 2009
Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Mller–Plesset 2, dispersion-corrected density functional, and classical…
L Maschio, B Civalleri, P Ugliengo, A Gavezzotti
The Journal of Physical Chemistry A 115 (41), 11179-11186, 2011
Flexibility in a metal–organic framework material controlled by weak dispersion forces: the bistability of MIL‐53 (Al)
AM Walker, B Civalleri, B Slater, C Mellot‐Draznieks, F Cor, ...
Angewandte Chemie 122 (41), 7663-7665, 2010
Identifying the role of terahertz vibrations in metal-organic frameworks: from gate-opening phenomenon to shear-driven structural destabilization
MR Ryder, B Civalleri, TD Bennett, S Henke, S Rudić, G Cinque, ...
Physical review letters 113 (21), 215502, 2014
Il sistema al momento non pu eseguire l'operazione. Riprova pi tardi.
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