Bartolomeo Civalleri

Papers authored by Bartolomeo Civalleri

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2009 Bartolomeo Civalleri

, Piero Ugliengo, Claudio M. Zicovich Wilson, Roberto Dovesi

Ab initio modeling of layered materials with the CRYSTAL code: an overview

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Mauro Ferrero, Bartolomeo Civalleri

, Michel Rerat

, Roberto Orlando, Roberto Dovesi

The calculation of the static ﬁrst and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme

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F. Javier Torres, F. Javier Torres, Bartolomeo Civalleri

, Alessio Meyer, Pellegrino Musto, Alexandra R. Albunia, Paola Rizzo, Gaetano Guerra

Normal Vibrational Analysis of the Syndiotactic Polystyrene s(2/1)2 Helix

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Loredana Valenzano, Alessio Meyer, Raffaella Demichelis

, Bartolomeo Civalleri

, Roberto Dovesi

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 Spessartine

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W. F. Perger, J. Criswell, B. Civalleri

, R. Dovesi

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

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2008 G. Ottonello, B. Civalleri

, J. Ganguly, M. Vetuschi Zuccolini, Y. Noel

Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study

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B. Civalleri

, F. J. Torres, R. Demichelis

, A. Terentyev, P. Ugliengo

Ab Initioinvestigation of the interaction of H2with lithium exchanged low-silica chabazites

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S. Tosoni

, B. Civalleri

, F. Pascale

, P. Ugliengo

Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface

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P. Ugliengo, B. Civalleri

, A. Terentyev, F. J. Torres, C. Pisani

A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code

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Albert Rimola, Bartolomeo Civalleri

, Piero Ugliengo

Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies and Vibrational Features from B3LYP Periodic Simulations

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B. Civalleri

, C. M. Zicovich-Wilson, L. Valenzano, P. Ugliengo

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular cystals (CrystEngComm (2008) 10, (405-410) DOI: 10.1039/b715018k)

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B. Civalleri

, D. S. Middlemiss, R. Orlando, C. C. Wilson, P. Ugliengo

Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems

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Raffaella Demichelis

, Bartolomeo Civalleri

, Yves Noel, Alessio Mayer, Alessio Meyer, Roberto Dovesi

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code

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Alfonso Pedone, Gianluca Malavasi, M. Cristina Menziani, M. Cristina Menziani, Ulderico Segre, Federico Musso, Marta Corno, Bartolomeo Civalleri

, Piero Ugliengo

FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations

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Bartolomeo Civalleri

, Claudio M. Zicovich Wilson, Loredana Valenzano, Piero Ugliengo

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

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2007 R. Demichelis

, Y. Noel, B. Civalleri

, C. Roetti, M. Ferrero, R. Dovesi

The Vibrational Spectrum of α-AlOOH Diaspore: An Ab Initio Study with the CRYSTAL Code

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F. Javier Torres, Jenny G. Vitillo, Bartolomeo Civalleri

, Gabriele Ricchiardi, Adriano Zecchina

Interaction of H2with Alkali-Metal-Exchanged Zeolites: a Quantum Mechanical Study

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B. Civalleri

, K. Doll K., C. M. Zicovich Wilson

Ab initio investigation of structure and cohesive energy of crystalline urea

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Marta Corno, Roberto Orlando, Bartolomeo Civalleri

, Piero Ugliengo

Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs

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Sergio Tosoni

, Christian Tuma, Joachim Sauer, Bartolomeo Civalleri

, Piero Ugliengo

A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case

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Papers authored by Bartolomeo Civalleri