Vibration Frequencies of Ca3Fe2Si3O12 Andradite:  An ab Initio Study with the CRYSTAL Code von Pascale, F, Catti, M, Damin, A, Orlando, R, Saunders, V. R, Dovesi, R

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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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Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code von CIVALLERI, B, D'ARCO, Ph, ORLANDO, R, SAUNDERS, V. R, DOVESI, R

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The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation von Prencipe, M., Pascale, F., Zicovich-Wilson, C. M., Saunders, V. R., Orlando, R., Dovesi, R.

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Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment von Sauer, J, Ugliengo, P, Garrone, E, Saunders, V. 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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A density functional study of lithium bulk and surfaces von Doll, K, Harrison, N M, Saunders, V R

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A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations von Zicovich-Wilson, Claudio M., Dovesi, Roberto, Saunders, Victor R.

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Analytical Hartree-Fock gradients for periodic systems von Doll, K., Saunders, V. R., Harrison, N. M.

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On the structural properties of NaCl: an ab initio study of the B1-B2 phase transition von Apra, E, Causa, M, Prencipe, M, Dovesi, R, Saunders, V R

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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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Elastic constants and electronic structure of fluorite (CaF2): an ab initio Hartree-Fock study von Catti, M, Pavese, A, Saunders, V R

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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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Structural and electronic properties of pyrope garnet : an ab initio study von D'Arco, Ph, Fava, F Freyria, Dovesi, R, Saunders, V R

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Superexchange interaction in K2NiF4: an ab initio Hartree-Fock study von Dovesi, R, Ricart, J M, Saunders, V R, Orlando, 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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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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The structural properties of beta -MgCl2; an ab initio study von Harrison, N M, Saunders, V R

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Ca and Be substitution in bulk MgO: 'ab initio' Hartree-Fock and ionic model supercell calculations von Freyria-Fava, C, Dovesi, F, Saunders, V R, Leslie, M, Roetti, C

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Prediction of the Polar Morphology of Sodium Chlorate Using a Surface-Specific Attachment Energy Model von Clydesdale, G, Roberts, K. J, Telfer, G. B, Saunders, V. R, Pugh, D, Jackson, R. A, Meenan, P

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