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Results: 1-25 | 26-50 | 51-52
Results: 1-25/52
ADSORPTION OF METHANOL ON TIO2(110) - A FIRST-PRINCIPLES INVESTIGATION
Authors: BATES SP GILLAN MJ KRESSE G
Citation: Sp. Bates et al., ADSORPTION OF METHANOL ON TIO2(110) - A FIRST-PRINCIPLES INVESTIGATION, JOURNAL OF PHYSICAL CHEMISTRY B, 102(11), 1998, pp. 2017-2026
FIRST-PRINCIPLES SIMULATIONS OF LIQUID FE-S UNDER EARTHS CORE CONDITIONS
Authors: ALFE D GILLAN MJ
Citation: D. Alfe et Mj. Gillan, FIRST-PRINCIPLES SIMULATIONS OF LIQUID FE-S UNDER EARTHS CORE CONDITIONS, Physical review. B, Condensed matter, 58(13), 1998, pp. 8248-8256
STRUCTURE AND DYNAMICS OF LIQUID SELENIUM
Authors: KIRCHHOFF F KRESSE G GILLAN MJ
Citation: F. Kirchhoff et al., STRUCTURE AND DYNAMICS OF LIQUID SELENIUM, Physical review. B, Condensed matter, 57(17), 1998, pp. 10482-10495
FIRST-ORDER PHASE-TRANSITIONS BY FIRST-PRINCIPLES FREE-ENERGY CALCULATIONS - THE MELTING OF AL
Authors: DEWIJS GA KRESSE G GILLAN MJ
Citation: Ga. Dewijs et al., FIRST-ORDER PHASE-TRANSITIONS BY FIRST-PRINCIPLES FREE-ENERGY CALCULATIONS - THE MELTING OF AL, Physical review. B, Condensed matter, 57(14), 1998, pp. 8223-8234
THE ADSORPTION AND DISSOCIATION OF ROH MOLECULES ON TIO2(110)
Authors: BATES SP KRESSE G GILLAN MJ
Citation: Sp. Bates et al., THE ADSORPTION AND DISSOCIATION OF ROH MOLECULES ON TIO2(110), Surface science, 409(2), 1998, pp. 336-349
MIXED DISSOCIATIVE AND MOLECULAR ADSORPTION OF WATER ON THE RUTILE (110) SURFACE
Authors: LINDAN PJD HARRISON NM GILLAN MJ
Citation: Pjd. Lindan et al., MIXED DISSOCIATIVE AND MOLECULAR ADSORPTION OF WATER ON THE RUTILE (110) SURFACE, Physical review letters, 80(4), 1998, pp. 762-765
THE VISCOSITY OF LIQUID-IRON AT THE PHYSICAL CONDITIONS OF THE EARTHSCORE
Authors: DEWIJS GA KRESSE G VOCADLO L DOBSON D ALFE D GILLAN MJ PRICE GD
Citation: Ga. Dewijs et al., THE VISCOSITY OF LIQUID-IRON AT THE PHYSICAL CONDITIONS OF THE EARTHSCORE, Nature, 392(6678), 1998, pp. 805-807
MOLECULAR PROCESSES ON OXIDE SURFACES STUDIED BY FIRST-PRINCIPLES CALCULATIONS
Authors: GILLAN MJ LINDAN PJD KANTOROVICH LN BATES SP
Citation: Mj. Gillan et al., MOLECULAR PROCESSES ON OXIDE SURFACES STUDIED BY FIRST-PRINCIPLES CALCULATIONS, Mineralogical Magazine, 62(5), 1998, pp. 669-685
LENGTH-SCALE ILL CONDITIONING IN LINEAR-SCALING DFT
Authors: BOWLER DR GILLAN MJ
Citation: Dr. Bowler et Mj. Gillan, LENGTH-SCALE ILL CONDITIONING IN LINEAR-SCALING DFT, Computer physics communications, 112(2-3), 1998, pp. 103-111
THE GAAS(001)-(2X4) SURFACE - STRUCTURE, CHEMISTRY, AND ADSORBATES
Authors: GORINGE CM CLARK LJ LEE MH PAYNE MC STICH I WHITE JA GILLAN MJ SUTTON AP
Citation: Cm. Goringe et al., THE GAAS(001)-(2X4) SURFACE - STRUCTURE, CHEMISTRY, AND ADSORBATES, JOURNAL OF PHYSICAL CHEMISTRY B, 101(9), 1997, pp. 1498-1509
MOLECULAR-DYNAMICS SIMULATION OF ALKALI-METAL DIFFUSION IN ALKALI-METAL DISILICATE GLASSES
Authors: SMITH W FORESTER TR GREAVES GN HAYTER S GILLAN MJ
Citation: W. Smith et al., MOLECULAR-DYNAMICS SIMULATION OF ALKALI-METAL DIFFUSION IN ALKALI-METAL DISILICATE GLASSES, Journal of materials chemistry, 7(2), 1997, pp. 331-336
IONIC AND ELECTRONIC PROCESSES AT IONIC SURFACES INDUCED BY ATOMIC-FORCE-MICROSCOPE TIPS
Authors: SHLUGER AL KANTOROVICH LN LIVSHITS AI GILLAN MJ
Citation: Al. Shluger et al., IONIC AND ELECTRONIC PROCESSES AT IONIC SURFACES INDUCED BY ATOMIC-FORCE-MICROSCOPE TIPS, Physical review. B, Condensed matter, 56(23), 1997, pp. 15332-15344
FIRST-PRINCIPLES SPIN-POLARIZED CALCULATIONS ON THE REDUCED AND RECONSTRUCTED TIO2(110) SURFACE
Authors: LINDAN PJD HARRISON NM GILLAN MJ WHITE JA
Citation: Pjd. Lindan et al., FIRST-PRINCIPLES SPIN-POLARIZED CALCULATIONS ON THE REDUCED AND RECONSTRUCTED TIO2(110) SURFACE, Physical review. B, Condensed matter, 55(23), 1997, pp. 15919-15927
BASIS FUNCTIONS FOR LINEAR-SCALING FIRST-PRINCIPLES CALCULATIONS
Authors: HERNANDEZ E GILLAN MJ GORINGE CM
Citation: E. Hernandez et al., BASIS FUNCTIONS FOR LINEAR-SCALING FIRST-PRINCIPLES CALCULATIONS, Physical review. B, Condensed matter, 55(20), 1997, pp. 13485-13493
A SYSTEMATIC STUDY OF THE SURFACE ENERGETICS AND STRUCTURE OF TIO2(110) BY FIRST-PRINCIPLES CALCULATIONS
Authors: BATES SP KRESSE G GILLAN MJ
Citation: Sp. Bates et al., A SYSTEMATIC STUDY OF THE SURFACE ENERGETICS AND STRUCTURE OF TIO2(110) BY FIRST-PRINCIPLES CALCULATIONS, Surface science, 385(2-3), 1997, pp. 386-394
THE ENERGETICS OF N2O DISSOCIATION ON CAO(001)
Authors: KANTOROVICH LN GILLAN MJ
Citation: Ln. Kantorovich et Mj. Gillan, THE ENERGETICS OF N2O DISSOCIATION ON CAO(001), Surface science, 376(1-3), 1997, pp. 169-176
ADSORPTION OF ATOMIC AND MOLECULAR-OXYGEN ON THE MGO(001) SURFACE
Authors: KANTOROVICH LN GILLAN MJ
Citation: Ln. Kantorovich et Mj. Gillan, ADSORPTION OF ATOMIC AND MOLECULAR-OXYGEN ON THE MGO(001) SURFACE, Surface science, 374(1-3), 1997, pp. 373-386
THE VIRTUAL MATTER LABORATORY
Authors: GILLAN MJ
Citation: Mj. Gillan, THE VIRTUAL MATTER LABORATORY, Contemporary Physics, 38(2), 1997, pp. 115-130
LINEAR-SCALING DFT-PSEUDOPOTENTIAL CALCULATIONS ON PARALLEL COMPUTERS
Authors: GORINGE CM HERNANDEZ E GILLAN MJ BUSH IJ
Citation: Cm. Goringe et al., LINEAR-SCALING DFT-PSEUDOPOTENTIAL CALCULATIONS ON PARALLEL COMPUTERS, Computer physics communications, 102(1-3), 1997, pp. 1-16
MODELING OF OXIDE SURFACES
Authors: GILLAN MJ KANTOROVICH LN LINDAN PJD
Citation: Mj. Gillan et al., MODELING OF OXIDE SURFACES, Current opinion in solid state & materials science, 1(6), 1996, pp. 820-826
ADSORPTION OF ATOMIC OXYGEN ON THE MGO(100) SURFACE
Authors: KANTOROVICH LN GILLAN MJ WHITE JA
Citation: Ln. Kantorovich et al., ADSORPTION OF ATOMIC OXYGEN ON THE MGO(100) SURFACE, Journal of the Chemical Society. Faraday transactions, 92(12), 1996, pp. 2075-2080
STRUCTURE LAND BONDING OF LIQUID SE
Authors: KIRCHHOFF F GILLAN MJ HOLENDER JM KRESSE G HAFNER J
Citation: F. Kirchhoff et al., STRUCTURE LAND BONDING OF LIQUID SE, Journal of physics. Condensed matter, 8(47), 1996, pp. 9353-9357
COMPLEX ION FORMATION IN LIQUID AG-SE ALLOYS
Authors: KIRCHHOFF F HOLENDER JM GILLAN MJ
Citation: F. Kirchhoff et al., COMPLEX ION FORMATION IN LIQUID AG-SE ALLOYS, Europhysics letters, 33(8), 1996, pp. 605-610
STRUCTURE, DYNAMICS, AND ELECTRONIC-STRUCTURE OF LIQUID AG-SE ALLOYS INVESTIGATED BY AB-INITIO SIMULATION
Authors: KIRCHHOFF F HOLENDER JM GILLAN MJ
Citation: F. Kirchhoff et al., STRUCTURE, DYNAMICS, AND ELECTRONIC-STRUCTURE OF LIQUID AG-SE ALLOYS INVESTIGATED BY AB-INITIO SIMULATION, Physical review. B, Condensed matter, 54(1), 1996, pp. 190-202
COMPOSITION DEPENDENCE OF THE STRUCTURE AND ELECTRONIC-PROPERTIES OF LIQUID GA-SE ALLOYS STUDIED BY AB-INITIO MOLECULAR-DYNAMICS SIMULATION
Authors: HOLENDER JM GILLAN MJ
Citation: Jm. Holender et Mj. Gillan, COMPOSITION DEPENDENCE OF THE STRUCTURE AND ELECTRONIC-PROPERTIES OF LIQUID GA-SE ALLOYS STUDIED BY AB-INITIO MOLECULAR-DYNAMICS SIMULATION, Physical review. B, Condensed matter, 53(8), 1996, pp. 4399-4407
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