AAAAAA
Results: 1-25/31
Authors:
CLYDESDALE G
ROBERTS KJ
TELFER GB
SAUNDERS VR
PUGH D
JACKSON RA
MEENAN P
Citation: G. Clydesdale et al., PREDICTION OF THE POLAR MORPHOLOGY OF SODIUM-CHLORATE USING A SURFACE-SPECIFIC ATTACHMENT ENERGY-MODEL, JOURNAL OF PHYSICAL CHEMISTRY B, 102(36), 1998, pp. 7044-7049
Authors:
HARRISON NM
SAUNDERS VR
DOVESI R
MACKRODT WC
Citation: Nm. Harrison et al., TRANSITION-METAL MATERIALS - A FIRST PRINCIPLES APPROACH TO THE ELECTRONIC-STRUCTURE OF THE INSULATING PHASE, Philosophical transactions-Royal Society of London. Physical sciences and engineering, 356(1735), 1998, pp. 75-87
Authors:
CIVALLERI B
ZICOVICHWILSON CM
UGLIENGO P
SAUNDERS VR
DOVESI R
Citation: B. Civalleri et al., A PERIODIC AB-INITIO STUDY OF THE STRUCTURE AND RELATIVE STABILITY OFSILICA POLYMORPHS, Chemical physics letters, 292(4-6), 1998, pp. 394-402
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:
SCOTT TC
MONAGAN MB
GRANT IP
SAUNDERS VR
Citation: Tc. Scott et al., NUMERICAL COMPUTATION OF MOLECULAR INTEGRALS VIA OPTIMIZED (VECTORIZED) FORTRAN CODE, Nuclear instruments & methods in physics research. Section A, Accelerators, spectrometers, detectors and associated equipment, 389(1-2), 1997, pp. 117-120
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:
DARCO P
FAVA FF
DOVESI R
SAUNDERS VR
Citation: P. Darco et al., STRUCTURAL AND ELECTRONIC-PROPERTIES OF PYROPE GARNET (MG3AL2SI3O12) - AN AB-INITIO STUDY, Journal of physics. Condensed matter, 8(45), 1996, pp. 8815-8828
Authors:
MIAN M
HARRISON NM
SAUNDERS VR
FLAVELL WR
Citation: M. Mian et al., AN AB-INITIO HARTREE-FOCK INVESTIGATION OF GALENA (PBS), Chemical physics letters, 257(5-6), 1996, pp. 627-632
Authors:
MACKRODT WC
HARRISON NM
SAUNDERS VR
ALLAN NL
TOWLER MD
Citation: Wc. Mackrodt et al., DIRECT EVIDENCE OF O(P) HOLES IN LI-DOPED NIO FROM HARTREE-FOCK CALCULATIONS, Chemical physics letters, 250(1), 1996, pp. 66-70
Authors:
DOVESI R
RICART JM
SAUNDERS VR
ORLANDO R
Citation: R. Dovesi et al., SUPEREXCHANGE INTERACTION IN K2NIF4 - AN AB-INITIO HARTREE-FOCK STUDY, Journal of physics. Condensed matter, 7(41), 1995, pp. 7997-8007
Authors:
TOWLER MD
ALLAN NL
HARRISON NM
SAUNDERS VR
MACKRODT WC
Citation: Md. Towler et al., LOCALIZED ELECTRON BEHAVIOR WITHIN BAND THEORY - A HARTREE-FOCK DESCRIPTION OF M(X)MG(1-X)O (M=MN, NI), Journal of physics. Condensed matter, 7(31), 1995, pp. 6231-6239
Authors:
POLLAK M
GAUTIER M
THROMAT N
GOTA S
MACKRODT WC
SAUNDERS VR
Citation: M. Pollak et al., AN IN-SITU STUDY OF THE SURFACE PHASE-TRANSITIONS OF ALPHA-FE2O3 BY X-RAY-ABSORPTION SPECTROSCOPY AT THE OXYGEN K-EDGE, Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 97(1-4), 1995, pp. 383-386
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:
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:
HEATH KD
MACKRODT WC
SAUNDERS VR
CAUSA M
Citation: Kd. Heath et al., CALCULATED ENTHALPIES OF MIXING OF MNO MGO AND NIO/MGO/, Journal of materials chemistry, 4(6), 1994, pp. 825-829
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:
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:
TOWLER MD
ALLAN NL
HARRISON NM
SAUNDERS VR
MACKRODT WC
APRA E
Citation: Md. Towler et al., AB-INITIO STUDY OF MNO AND NIO, Physical review. B, Condensed matter, 50(8), 1994, pp. 5041-5054
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:
SAUER J
UGLIENGO P
GARRONE E
SAUNDERS VR
Citation: J. Sauer et al., THEORETICAL-STUDY OF VAN-DER-WAALS COMPLEXES AT SURFACE SITES IN COMPARISON WITH THE EXPERIMENT, Chemical reviews, 94(7), 1994, pp. 2095-2160
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