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Results: 1-25 | 26-36
Results: 1-25/36
A FIRST-PRINCIPLES HARTREE-FOCK DESCRIPTION OF MNO AT HIGH-PRESSURES
Authors: MACKRODT WC WILLIAMSON EA WILLIAMS D ALLAN NL
Citation: Wc. Mackrodt et al., A FIRST-PRINCIPLES HARTREE-FOCK DESCRIPTION OF MNO AT HIGH-PRESSURES, Philosophical magazine. B. Physics of condensed matter.Statistical mechanics, electronic, optical and magnetic, 77(4), 1998, pp. 1063-1075
FIRST-PRINCIPLES HARTREE-FOCK DESCRIPTION OF THE ELECTRONIC-STRUCTUREOF MONOCLINIC C2 M LIXMNO2 ER-THAN-OR-EQUAL-TO-X-GREATER-THAN-OR-EQUAL-TO-0)/
Authors: MACKRODT WC WILLIAMSON EA
Citation: Wc. Mackrodt et Ea. Williamson, FIRST-PRINCIPLES HARTREE-FOCK DESCRIPTION OF THE ELECTRONIC-STRUCTUREOF MONOCLINIC C2 M LIXMNO2 ER-THAN-OR-EQUAL-TO-X-GREATER-THAN-OR-EQUAL-TO-0)/, Philosophical magazine. B. Physics of condensed matter.Statistical mechanics, electronic, optical and magnetic, 77(4), 1998, pp. 1077-1092
TRANSITION-METAL MATERIALS - A FIRST PRINCIPLES APPROACH TO THE ELECTRONIC-STRUCTURE OF THE INSULATING PHASE
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
THERMODYNAMICS AND MECHANISM OF THE B1-B2 PHASE-TRANSITION IN GROUP-IHALIDES AND GROUP-II OXIDES
Authors: SIMS CE BARRERA GD ALLAN NL MACKRODT WC
Citation: Ce. Sims et al., THERMODYNAMICS AND MECHANISM OF THE B1-B2 PHASE-TRANSITION IN GROUP-IHALIDES AND GROUP-II OXIDES, Physical review. B, Condensed matter, 57(18), 1998, pp. 11164-11172
LITHIUM-OXIDE AND SUPERIONIC BEHAVIOR - A STUDY USING POTENTIALS FROMPERIODIC AB-INITIO CALCULATIONS
Authors: FRACCHIA RM BARRERA GD ALLAN NL BARRON THK MACKRODT WC
Citation: Rm. Fracchia et al., LITHIUM-OXIDE AND SUPERIONIC BEHAVIOR - A STUDY USING POTENTIALS FROMPERIODIC AB-INITIO CALCULATIONS, Journal of physics and chemistry of solids, 59(3), 1998, pp. 435-445
SHELL - A CODE FOR LATTICE-DYNAMICS AND STRUCTURE OPTIMIZATION OF IONIC-CRYSTALS
Authors: TAYLOR MB BARRERA GD ALLAN NL BARRON THK MACKRODT WC
Citation: Mb. Taylor et al., SHELL - A CODE FOR LATTICE-DYNAMICS AND STRUCTURE OPTIMIZATION OF IONIC-CRYSTALS, Computer physics communications, 109(2-3), 1998, pp. 135-143
FREE-ENERGY OF FORMATION OF DEFECTS IN POLAR SOLIDS
Authors: TAYLOR MB BARRERA GD ALLAN NL BARRON THK MACKRODT WC
Citation: Mb. Taylor et al., FREE-ENERGY OF FORMATION OF DEFECTS IN POLAR SOLIDS, Faraday discussions, (106), 1997, pp. 377-387
FIRST-PRINCIPLES DESCRIPTION OF THE VALENCE CHARGE STATES IN RUTILE MNO2
Authors: MACKRODT WC WILLIAMSON EA
Citation: Wc. Mackrodt et Ea. Williamson, FIRST-PRINCIPLES DESCRIPTION OF THE VALENCE CHARGE STATES IN RUTILE MNO2, Journal of the Chemical Society. Faraday transactions, 93(18), 1997, pp. 3295-3300
AN AB-INITIO HARTREE-FOCK STUDY OF THE MAGNETIC STATES OF THE POLYMORPHS OF MNS
Authors: HINES RI ALLAN NL BELL GS MACKRODT WC
Citation: Ri. Hines et al., AN AB-INITIO HARTREE-FOCK STUDY OF THE MAGNETIC STATES OF THE POLYMORPHS OF MNS, Journal of physics. Condensed matter, 9(34), 1997, pp. 7105-7118
FIRST-PRINCIPLES HARTREE-FOCK DESCRIPTION OF THE ELECTRONIC-STRUCTUREAND MAGNETISM OF HOLE AND ELECTRON-STATES IN MNO
Authors: MACKRODT WC WILLIAMSON EA
Citation: Wc. Mackrodt et Ea. Williamson, FIRST-PRINCIPLES HARTREE-FOCK DESCRIPTION OF THE ELECTRONIC-STRUCTUREAND MAGNETISM OF HOLE AND ELECTRON-STATES IN MNO, Journal of physics. Condensed matter, 9(31), 1997, pp. 6591-6606
AN AB-INITIO HARTREE-FOCK STUDY OF THE ELECTRON-EXCESS GAP STATES IN OXYGEN-DEFICIENT RUTILE TIO2
Authors: MACKRODT WC SIMSON EA HARRISON NM
Citation: Wc. Mackrodt et al., AN AB-INITIO HARTREE-FOCK STUDY OF THE ELECTRON-EXCESS GAP STATES IN OXYGEN-DEFICIENT RUTILE TIO2, Surface science, 384(1-3), 1997, pp. 192-200
IONIC SOLIDS AT ELEVATED-TEMPERATURES AND HIGH-PRESSURES - MGF2
Authors: BARRERA GD TAYLOR MB ALLAN NL BARRON THK KANTOROVICH LN MACKRODT WC
Citation: Gd. Barrera et al., IONIC SOLIDS AT ELEVATED-TEMPERATURES AND HIGH-PRESSURES - MGF2, The Journal of chemical physics, 107(11), 1997, pp. 4337-4344
FIRST PRINCIPLES DESCRIPTION OF THE VALENCE STATES IN MANGANESE OXIDES
Authors: MACKRODT WC WILLIAMSON EA
Citation: Wc. Mackrodt et Ea. Williamson, FIRST PRINCIPLES DESCRIPTION OF THE VALENCE STATES IN MANGANESE OXIDES, Berichte der Bunsengesellschaft fur Physikalische Chemie, 101(9), 1997, pp. 1215-1221
FIRST PRINCIPLES CALCULATIONS OF SOLUTE-HOLE INTERACTIONS IN THE HIGHT-C OXYFLUORIDE SUPERCONDUCTOR SR2CUO2F2
Authors: MACKRODT WC GOTSIS HJ ALLAN NL
Citation: Wc. Mackrodt et al., FIRST PRINCIPLES CALCULATIONS OF SOLUTE-HOLE INTERACTIONS IN THE HIGHT-C OXYFLUORIDE SUPERCONDUCTOR SR2CUO2F2, Berichte der Bunsengesellschaft fur Physikalische Chemie, 101(9), 1997, pp. 1242-1244
THE NATURE OF VALENCE-BAND HOLES IN PURE AND FE-DOPED NIO - AN AB-INITIO HARTREE-FOCK STUDY
Authors: MACKRODT WC
Citation: Wc. Mackrodt, THE NATURE OF VALENCE-BAND HOLES IN PURE AND FE-DOPED NIO - AN AB-INITIO HARTREE-FOCK STUDY, Berichte der Bunsengesellschaft fur Physikalische Chemie, 101(2), 1997, pp. 169-175
ATOMISTIC SIMULATION OF M(2)CUO(2)F(2+DELTA) (M=CA,SR)
Authors: HILL JP ALLAN NL MACKRODT WC
Citation: Jp. Hill et al., ATOMISTIC SIMULATION OF M(2)CUO(2)F(2+DELTA) (M=CA,SR), Chemical communications, (24), 1996, pp. 2703-2704
CATION VALENCE CHARGE STATES OF MNFE2O4 - AN AB-INITIO HARTREE-FOCK STUDY
Authors: MACKRODT WC SIMSON EA
Citation: Wc. Mackrodt et Ea. Simson, CATION VALENCE CHARGE STATES OF MNFE2O4 - AN AB-INITIO HARTREE-FOCK STUDY, Journal of the Chemical Society. Faraday transactions, 92(12), 1996, pp. 2043-2047
DIRECT EVIDENCE OF O(P) HOLES IN LI-DOPED NIO FROM HARTREE-FOCK CALCULATIONS
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
LOCALIZED ELECTRON BEHAVIOR WITHIN BAND THEORY - A HARTREE-FOCK DESCRIPTION OF M(X)MG(1-X)O (M=MN, NI)
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
AN IN-SITU STUDY OF THE SURFACE PHASE-TRANSITIONS OF ALPHA-FE2O3 BY X-RAY-ABSORPTION SPECTROSCOPY AT THE OXYGEN K-EDGE
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
THE CALCULATED STRUCTURE, STABILITY AND COMPOSITION OF THE LOW-INDEX SURFACES OF LA2CUO4 AND ND2CUO4
Authors: KENWAY PR PARKER SC MACKRODT WC
Citation: Pr. Kenway et al., THE CALCULATED STRUCTURE, STABILITY AND COMPOSITION OF THE LOW-INDEX SURFACES OF LA2CUO4 AND ND2CUO4, Surface science, 326(3), 1995, pp. 301-310
STRUCTURAL AND DEFECT PROPERTIES OF HIGH-T(C) OXIDES DETERMINED BY ATOMISTIC LATTICE SIMULATION
Authors: ALLAN NL BARAM PS GORMEZANO A MACKRODT WC
Citation: Nl. Allan et al., STRUCTURAL AND DEFECT PROPERTIES OF HIGH-T(C) OXIDES DETERMINED BY ATOMISTIC LATTICE SIMULATION, Journal of materials chemistry, 4(6), 1994, pp. 817-824
CALCULATED ENTHALPIES OF MIXING OF MNO MGO AND NIO/MGO/
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
DENSITY-FUNCTIONAL THEORY AND INTERIONIC POTENTIALS
Authors: ALLAN NL MACKRODT WC
Citation: Nl. Allan et Wc. Mackrodt, DENSITY-FUNCTIONAL THEORY AND INTERIONIC POTENTIALS, Philosophical magazine. B. Physics of condensed matter. Structural, electronic, optical and magnetic properties, 69(5), 1994, pp. 871-878
MGO AT HIGH-TEMPERATURES AND PRESSURES - SHELL-MODEL LATTICE-DYNAMICSAND MOLECULAR-DYNAMICS
Authors: FINCHAM D MACKRODT WC MITCHELL PJ
Citation: D. Fincham et al., MGO AT HIGH-TEMPERATURES AND PRESSURES - SHELL-MODEL LATTICE-DYNAMICSAND MOLECULAR-DYNAMICS, Journal of physics. Condensed matter, 6(2), 1994, pp. 393-404
Risultati: 1-25 | 26-36