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Results: 26-44/44
Authors:
VALERIO G
CATTI M
DOVESI R
ORLANDO R
Citation: G. Valerio et al., AB-INITIO STUDY OF ANTIFERROMAGNETIC RUTILE-TYPE FEF2, Physical review. B, Condensed matter, 52(4), 1995, pp. 2422-2427
Authors:
TOWLER MD
DOVESI R
SAUNDERS VR
Citation: Md. Towler et al., MAGNETIC-INTERACTIONS AND THE COOPERATIVE JAHN-TELLER EFFECT IN KCUF3, Physical review. B, Condensed matter, 52(14), 1995, pp. 10150-10159
Authors:
PRENCIPE M
ZUPAN A
DOVESI R
APRA E
SAUNDERS VR
Citation: M. Prencipe et al., AB-INITIO STUDY OF THE STRUCTURAL-PROPERTIES OF LIF, NAF, KF, LICL, NACL, AND KCL, Physical review. B, Condensed matter, 51(6), 1995, pp. 3391-3396
Authors:
CATTI M
VALERIO G
DOVESI R
Citation: M. Catti et al., THEORETICAL-STUDY OF ELECTRONIC, MAGNETIC, AND STRUCTURAL-PROPERTIES OF ALPHA-FE2O3 (HEMATITE), Physical review. B, Condensed matter, 51(12), 1995, pp. 7441-7450
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:
ORLANDO R
DOVESI R
AZAVANT P
HARRISON NM
SAUNDERS VR
Citation: R. Orlando et al., A SUPER-CELL APPROACH FOR THE STUDY OF LOCALIZED DEFECTS IN SOLIDS - CARBON SUBSTITUTION IN BULK SILICON, Journal of physics. Condensed matter, 6(41), 1994, pp. 8573-8583
Authors:
PISANI C
CORA F
DOVESI R
ORLANDO R
Citation: C. Pisani et al., EMBEDDED-CLUSTER AND SUPER-CELL TREATMENT OF CHARGED DEFECTS IN CRYSTALS, Journal of electron spectroscopy and related phenomena, 69(1), 1994, pp. 1-12
Authors:
DARCO P
SANDRONE G
DOVESI R
APRA E
SAUNDERS VR
Citation: P. Darco et al., A QUANTUM-MECHANICAL STUDY OF THE RELATIVE STABILITY UNDER PRESSURE OF MGSIO3-ILMENITE, MGSIO3-PEROVSKITE, AND MGO-PERICLASE-STISHOVITE ASSEMBLAGE(SIO2), Physics and chemistry of minerals, 21(5), 1994, pp. 285-293
Authors:
CATTI M
VALERIO G
DOVESI R
CAUSA M
Citation: M. Catti et al., QUANTUM-MECHANICAL CALCULATION OF THE SOLID-STATE EQUILIBRIUM MGO-AL2O3-REVERSIBLE-ARROW-MGAL2O4 (SPINEL) VERSUS PRESSURE(ALPHA), Physical review. B, Condensed matter, 49(20), 1994, pp. 14179-14187
Authors:
TEUNISSEN EH
JANSEN APJ
VANSANTEN RA
ORLANDO R
DOVESI R
Citation: Eh. Teunissen et al., ADSORPTION ENERGIES OF NH3 AND NH4-RANGE ELECTROSTATIC POTENTIAL OF THE CRYSTAL( IN ZEOLITES CORRECTED FOR THE LONG), The Journal of chemical physics, 101(7), 1994, pp. 5865-5874
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:
APRA E
CAUSA M
PRENCIPE M
DOVESI R
SAUNDERS VR
Citation: E. Apra et al., ON THE STRUCTURAL-PROPERTIES OF NACL - AN ABINITIO STUDY OF THE B1-B2PHASE-TRANSITION, Journal of physics. Condensed matter, 5(18), 1993, pp. 2969-2976
Authors:
LICHANOT A
APRA E
DOVESI R
Citation: A. Lichanot et al., QUANTUM-MECHANICAL HARTREE-FOCK STUDY OF THE ELASTIC PROPERTIES OF LI2S AND NA2S, Physica status solidi. b, Basic research, 177(1), 1993, pp. 157-163
Authors:
DARCO P
SANDRONE G
DOVESI R
ORLANDO R
SAUNDERS VR
Citation: P. Darco et al., A QUANTUM-MECHANICAL STUDY OF THE PEROVSKITE STRUCTURE TYPE OF MGSIO3, Physics and chemistry of minerals, 20(6), 1993, pp. 407-414
Authors:
CATTI M
PAVESE A
DOVESI R
SAUNDERS VR
Citation: M. Catti et al., STATIC LATTICE AND ELECTRON PROPERTIES OF MGCO3 (MAGNESITE) CALCULATED BY ABINITIO PERIODIC HARTREE-FOCK METHODS, Physical review. B, Condensed matter, 47(15), 1993, pp. 9189-9198
Authors:
MACKRODT WC
HARRISON NM
SAUNDERS VR
ALLAN NL
TOWLER MD
APRA E
DOVESI R
Citation: Wc. Mackrodt et al., AB-INITIO HARTREE-FOCK CALCULATIONS OF CAO, VO, MNO AND NIO, Philosophical magazine. A. Physics of condensed matter. Defects and mechanical properties, 68(4), 1993, pp. 653-666