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1-16
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Results: 16
Authors:
LICHANOT A
LARRIEU C
ZICOVICHWILSON C
ROETTI C
ORLANDO R
DOVESI R
Citation: A. Lichanot et al., TRAPPED-HOLE CENTERS CONTAINING LITHIUM AND SODIUM IN MGO, CAO AND SRO - AN AB-INITIO SUPERCELL STUDY, Journal of physics and chemistry of solids, 59(6-7), 1998, pp. 1119-1124
Authors:
DOVESI R
FAVA FF
ROETTI C
SAUNDERS VR
Citation: R. Dovesi et al., STRUCTURAL, ELECTRONIC AND MAGNETIC-PROPERTIES OF KMF3 (M = MN, FE, CO, NI), Faraday discussions, (106), 1997, pp. 173-187
Authors:
CORA F
PATEL A
HARRISON NM
ROETTI C
CATLOW CRA
Citation: F. Cora et al., AN AB-INITIO HARTREE-FOCK STUDY OF ALPHA-MOO3, Journal of materials chemistry, 7(6), 1997, pp. 959-967
Authors:
MILANESIO M
BIANCHI R
UGLIENGO P
ROETTI C
VITERBO D
Citation: M. Milanesio et al., VITAMIN-C AT 120 K - EXPERIMENTAL AND THEORETICAL-STUDY OF THE CHARGE-DENSITY, Journal of molecular structure. Theochem, 419, 1997, pp. 139-154
Authors:
RICART JM
DOVESI R
ROETTI C
SAUNDERS VR
Citation: Jm. Ricart et al., ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE (VOL 52, PG 2381, 1995), Physical review. B, Condensed matter, 55(23), 1997, pp. 15942-15942
Authors:
ORLANDO R
AZAVANT P
TOWLER MD
DOVESI R
ROETTI C
Citation: R. Orlando et al., CLUSTER AND SUPERCELL CALCULATIONS FOR CARBON-DOPED SILICON, Journal of physics. Condensed matter, 8(9), 1996, pp. 1123-1133
Authors:
RICART JM
DOVESI R
ROETTI C
SAUNDERS VR
Citation: Jm. Ricart et al., ELECTRONIC AND MAGNETIC-STRUCTURE OF KNIF3 PEROVSKITE, Physical review. B, Condensed matter, 52(4), 1995, pp. 2381-2389
Authors:
TEUNISSEN EH
ROETTI C
PISANI C
DEMAN AJM
JANSEN APJ
ORLANDO R
VANSANTEN RA
DOVESI R
Citation: Eh. Teunissen et al., PROTON-TRANSFER IN ZEOLITES - A COMPARISON BETWEEN CLUSTER AND CRYSTAL CALCULATIONS, Modelling and simulation in materials science and engineering, 2(4), 1994, pp. 921-932
Authors:
OJAMAE L
HERMANSSON K
PISANI C
CAUSA M
ROETTI C
Citation: L. Ojamae et al., STRUCTURAL, VIBRATIONAL AND ELECTRONIC-PROPERTIES OF A CRYSTALLINE HYDRATE FROM AB-INITIO PERIODIC HARTREE-FOCK CALCULATIONS, Acta crystallographica. Section B, Structural science, 50, 1994, pp. 268-279
Authors:
GATTI C
SAUNDERS VR
ROETTI C
Citation: C. Gatti et al., CRYSTAL-FIELD EFFECTS ON THE TOPOLOGICAL PROPERTIES OF THE ELECTRON-DENSITY IN MOLECULAR-CRYSTALS - THE CASE OF UREA, The Journal of chemical physics, 101(12), 1994, pp. 10686-10696
Authors:
OJAMAE L
HERMANSSON K
DOVESI R
ROETTI C
SAUNDERS VR
Citation: L. Ojamae et al., MECHANICAL AND MOLECULAR-PROPERTIES OF ICE-VIII FROM CRYSTAL-ORBITAL AB-INITIO CALCULATIONS, The Journal of chemical physics, 100(3), 1994, pp. 2128-2138
Authors:
SAUNDERS VR
FREYRIAFAVA C
DOVESI R
ROETTI C
Citation: Vr. Saunders et al., ON THE ELECTROSTATIC POTENTIAL IN LINEAR PERIODIC POLYMERS, Computer physics communications, 84(1-3), 1994, pp. 156-172
Authors:
ORLANDO R
DOVESI R
ROETTI C
SAUNDERS VR
Citation: R. Orlando et al., CONVERGENCE PROPERTIES OF THE CLUSTER MODEL IN THE STUDY OF LOCAL PERTURBATIONS IN IONIC SYSTEMS - THE CASE OF BULK DEFECTS IN MGO, Chemical physics letters, 228(1-3), 1994, pp. 225-232
Authors:
APRA E
DOVESI R
FREYRIAFAVA C
PISANI C
ROETTI C
SAUNDERS VR
Citation: E. Apra et al., AB-INITIO HARTREE-FOCK MODELING OF ZEOLITES - APPLICATION TO SILICO-CHABAZITE, Modelling and simulation in materials science and engineering, 1(3), 1993, pp. 297-306
Authors:
CATTI M
PAVESE A
APRA E
ROETTI C
Citation: M. Catti et al., QUANTUM-MECHANICAL HARTREE-FOCK STUDY OF CALCITE (CACO3) AT VARIABLE-PRESSURE, AND COMPARISON WITH MAGNESITE (MGCO3), Physics and chemistry of minerals, 20(2), 1993, pp. 104-110
Authors:
OUAZZANI T
LICHANOT A
PISANI C
ROETTI C
Citation: T. Ouazzani et al., RELAXATION AND ELECTRONIC-STRUCTURE OF SURFACES IN LITHIUM SULFIDE - A HARTREE-FOCK AB-INITIO APPROACH, Journal of physics and chemistry of solids, 54(11), 1993, pp. 1603-1611
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