Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set von Zicovich-Wilson, C. M., Pascale, F., Roetti, C., Saunders, V. R., Orlando, R., Dovesi, R.

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Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea von Gatti, C., Saunders, V. R., Roetti, C.

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The Vibrational Spectrum of α-AlOOH Diaspore:  An Ab Initio Study with the CRYSTAL Code von Demichelis, R, Noel, Y, Civalleri, B, Roetti, C, Ferrero, M, Dovesi, R

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The Periodic Hartree-Fock Method and Its Implementation in the Crystal Code von Dovesi, R., Orlando, R., Roetti, C., Pisani, C., Saunders, V.R.

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Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds von Ferrero, M, Rérat, M, Orlando, R, Dovesi, R, Bush, I J

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On the elastic properties of lithium, sodium and potassium oxide. An ab initio study von Dovesi, R., Roetti, C., Freyria-Fava, C., Prencipe, M., Saunders, V.R.

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CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals von Pisani, C., Dovesi, R., Roetti, C., Causà, M., Orlando, R., Casassa, S., Saunders, V. R.

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Degeneracy and size consistency in electronic density functional theory von Gori-Giorgi, P, Savin, A

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Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization von Evarestov, R A, Panin, A I, Bandura, A V, Losev, M V

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On the electrostatic potential in crystalline systems where the charge density is expanded in Gaussian functions von Saunders, V.R., Freyria-Fava, C., Dovesi, R., Salasco, L., Roetti, C.

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Ab initio Hartree-Fock calculations for periodic compounds: application to semiconductors von Orlando, R, Dovesi, R, Roetti, C, Saunders, V R

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Quantum study of tungsten interaction with beryllium (0001) von Allouche, A, Linsmeier, C

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On the origin of bonding and vibrational frequency shifts for CO adsorbed on neutral, cationic and anionic gold clusters von Bagus, P S, Pacchioni, G

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Calcium filled skutterudites CaxCo4Sb12: effect of the computational approach on the ab-initio modeled electronic transport properties von Cenedese, S, Bertini, L, Gatti, C

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Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface von Tosoni, S, Civalleri, B, Pascale, F, Ugliengo, P

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AB initio hartree-fock study of the MgO(001) surface von Causà, M., Dovesi, R., Pisani, C., Roetti, C.

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Structure and spectroscopic properties of oxygen divacancy in yttrium-stabilized zirconia von Ramo, D M, Shluger, A L

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A local MP2 periodic study of crystalline argon von Casassa, S, Halo, M, Maschio, L

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On the electrostatic potential in linear periodic polymers von Saunders, V.R., Freyria-Fava, C., Dovesi, R., Roetti, C.

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Spin Hamiltonian effective parameters from periodic electronic structure calculations von Rivero, P, Moreira, I de Pr, Illas, F

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