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Results: 1-25 | 26-37
Results: 1-25/37
MONTE-CARLO AND HYBRID MONTE-CARLO MOLECULAR-DYNAMICS APPROACHES TO ORDER-DISORDER IN ALLOYS, OXIDES, AND SILICATES
Authors: PURTON JA BARRERA GD ALLAN NL BLUNDY JD
Citation: Ja. Purton et al., MONTE-CARLO AND HYBRID MONTE-CARLO MOLECULAR-DYNAMICS APPROACHES TO ORDER-DISORDER IN ALLOYS, OXIDES, AND SILICATES, JOURNAL OF PHYSICAL CHEMISTRY B, 102(26), 1998, pp. 5202-5207
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
HYBRID MONTE-CARLO AND LATTICE-DYNAMICS SIMULATIONS - THE ENTHALPY OFMIXING OF BINARY OXIDES
Authors: PURTON JA BLUNDY JD TAYLOR MB BARRERA GD ALLAN NL
Citation: Ja. Purton et al., HYBRID MONTE-CARLO AND LATTICE-DYNAMICS SIMULATIONS - THE ENTHALPY OFMIXING OF BINARY OXIDES, Chemical communications, (5), 1998, pp. 627-628
QUANTUM MOLECULAR SIMILARITY VIA MOMENTUM-SPACE INDEXES
Authors: ALLAN NL COOPER DL
Citation: Nl. Allan et Dl. Cooper, QUANTUM MOLECULAR SIMILARITY VIA MOMENTUM-SPACE INDEXES, Journal of mathematical chemistry, 23(1-2), 1998, pp. 51-60
A QUANTUM MOLECULAR SIMILARITY APPROACH TO ANTI-HIV ACTIVITY
Authors: MEASURES PT MORT KA COOPER DL ALLAN NL
Citation: Pt. Measures et al., A QUANTUM MOLECULAR SIMILARITY APPROACH TO ANTI-HIV ACTIVITY, Journal of molecular structure. Theochem, 423(1-2), 1998, pp. 113-123
THERMAL-EXPANSION OF POLYMERS - MECHANISMS IN ORTHORHOMBIC POLYETHYLENE
Authors: BRUNO JAO ALLAN NL BARRON THK TURNER AD
Citation: Jao. Bruno et al., THERMAL-EXPANSION OF POLYMERS - MECHANISMS IN ORTHORHOMBIC POLYETHYLENE, Physical review. B, Condensed matter, 58(13), 1998, pp. 8416-8427
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
IMPURITY CATIONS IN THE BULK AND THE (001)SURFACE OF MUSCOVITE - AN ATOMISTIC SIMULATION STUDY
Authors: PURTON JA ALLAN NL BLUNDY JD
Citation: Ja. Purton et al., IMPURITY CATIONS IN THE BULK AND THE (001)SURFACE OF MUSCOVITE - AN ATOMISTIC SIMULATION STUDY, Journal of materials chemistry, 7(9), 1997, pp. 1947-1951
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
FREE-ENERGY DERIVATIVES AND STRUCTURE OPTIMIZATION WITHIN QUASI-HARMONIC LATTICE-DYNAMICS
Authors: TAYLOR MB BARRERA GD ALLAN NL BARRON THK
Citation: Mb. Taylor et al., FREE-ENERGY DERIVATIVES AND STRUCTURE OPTIMIZATION WITHIN QUASI-HARMONIC LATTICE-DYNAMICS, Physical review. B, Condensed matter, 56(22), 1997, pp. 14380-14390
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
CALCULATED SOLUTION ENERGIES OF HETEROVALENT CATIONS IN FORSTERITE AND DIOPSIDE - IMPLICATIONS FOR TRACE-ELEMENT PARTITIONING
Authors: PURTON JA ALLAN NL BLUNDY JD
Citation: Ja. Purton et al., CALCULATED SOLUTION ENERGIES OF HETEROVALENT CATIONS IN FORSTERITE AND DIOPSIDE - IMPLICATIONS FOR TRACE-ELEMENT PARTITIONING, Geochimica et cosmochimica acta, 61(18), 1997, pp. 3927-3936
THE STABILITY OF POLYMORPHS OF MGCL2 - AN AB-INITIO STUDY
Authors: BARRERA GD ALLAN NL SORIANO MR
Citation: Gd. Barrera et al., THE STABILITY OF POLYMORPHS OF MGCL2 - AN AB-INITIO STUDY, Chemical physics letters, 278(4-6), 1997, pp. 267-271
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
POTENTIALS FOR B-METAL COMPOUNDS - THE STANNATES ASNO(3) (A=CA, SR ORBA) AND SNO2
Authors: HINES RI ALLAN NL FLAVELL WR
Citation: Ri. Hines et al., POTENTIALS FOR B-METAL COMPOUNDS - THE STANNATES ASNO(3) (A=CA, SR ORBA) AND SNO2, Philosophical magazine. B. Physics of condensed matter. Statistical mechanics, electronic, optical and magnetic, 73(1), 1996, pp. 33-39
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
OXIDATION CATALYSTS - A COMPARATIVE SIMULATION STUDY OF THE LATTICE, DEFECT AND SURFACE-STRUCTURE OF THE STANNATES ASNO(3) (A=CA, SR AND BA) AND SNO2
Authors: HINES RI ALLAN NL FLAVELL WR
Citation: Ri. Hines et al., OXIDATION CATALYSTS - A COMPARATIVE SIMULATION STUDY OF THE LATTICE, DEFECT AND SURFACE-STRUCTURE OF THE STANNATES ASNO(3) (A=CA, SR AND BA) AND SNO2, Journal of the Chemical Society. Faraday transactions, 92(12), 1996, pp. 2057-2063
THE ZERO STATIC INTERNAL-STRESS APPROXIMATION IN LATTICE-DYNAMICS, AND THE CALCULATION OF ISOTOPE EFFECTS ON MOLAR VOLUMES
Authors: ALLAN NL BARRON THK BRUNO JAO
Citation: Nl. Allan et al., THE ZERO STATIC INTERNAL-STRESS APPROXIMATION IN LATTICE-DYNAMICS, AND THE CALCULATION OF ISOTOPE EFFECTS ON MOLAR VOLUMES, The Journal of chemical physics, 105(18), 1996, pp. 8300-8303
MOMENTUM-SPACE ELECTRON-DENSITIES - LOCALIZED ORBITALS IN HYDROCARBONS, BORANES, AND TRANSITION-METAL COMPLEXES
Authors: MEASURES PT ALLAN NL COOPER DL
Citation: Pt. Measures et al., MOMENTUM-SPACE ELECTRON-DENSITIES - LOCALIZED ORBITALS IN HYDROCARBONS, BORANES, AND TRANSITION-METAL COMPLEXES, International journal of quantum chemistry, 60(1), 1996, pp. 579-592
ISOVALENT TRACE-ELEMENT PARTITIONING BETWEEN MINERALS AND MELTS - A COMPUTER-SIMULATION STUDY
Authors: PURTON JA ALLAN NL BLUNDY JD WASSERMAN EA
Citation: Ja. Purton et al., ISOVALENT TRACE-ELEMENT PARTITIONING BETWEEN MINERALS AND MELTS - A COMPUTER-SIMULATION STUDY, Geochimica et cosmochimica acta, 60(24), 1996, pp. 4977-4987
MAKING USE OF HOW QUICKLY ELECTRONS MOVE IN MOLECULES
Authors: MEASURES PT ALLAN NL COOPER DL
Citation: Pt. Measures et al., MAKING USE OF HOW QUICKLY ELECTRONS MOVE IN MOLECULES, Chemicke listy, 90(4), 1996, pp. 217-228
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
Risultati: 1-25 | 26-37