검색결과 : 8건
| No. | Article |
|---|---|
| 1 |
Vibration frequencies of Ca3Fe2Si3O12 andradite: An ab initio study with the CRYSTAL code Pascale F, Catti M, Damin A, Orlando R, Saunders VR, Dovesi R Journal of Physical Chemistry B, 109(39), 18522, 2005 |
| 2 |
Characterization of the electronic structure of crystalline compounds through their localized Wannier functions Zicovich-Wilson CM, Bert A, Roetti C, Dovesi R, Saunders VR Journal of Chemical Physics, 116(3), 1120, 2002 |
| 3 |
Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code Civalleri B, D'Arco P, Orlando R, Saunders VR, Dovesi R Chemical Physics Letters, 348(1-2), 131, 2001 |
| 4 |
A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations Zicovich-Wilson CM, Dovesi R, Saunders VR Journal of Chemical Physics, 115(21), 9708, 2001 |
| 5 |
Prediction of the polar morphology of sodium chlorate using a surface-specific attachment energy model Clydesdale G, Roberts KJ, Telfer GB, Saunders VR, Pugh D, Jackson RA, Meenan P Journal of Physical Chemistry B, 102(36), 7044, 1998 |
| 6 |
Theoretical-Study of Van-der-Waals Complexes at Surface Sites in Comparison with the Experiment Sauer J, Ugliengo P, Garrone E, Saunders VR Chemical Reviews, 94(7), 2095, 1994 |
| 7 |
Mechanical and Molecular-Properties of Ice-VIII from Crystal-Orbital Ab-Initio Calculations Ojamae L, Hermansson K, Dovesi R, Roetti C, Saunders VR Journal of Chemical Physics, 100(3), 2128, 1994 |
| 8 |
Crystal-Field Effects on the Topological Properties of the Electron-Density in Molecular-Crystals - The Case of Urea Gatti C, Saunders VR, Roetti C Journal of Chemical Physics, 101(12), 10686, 1994 |