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Results: 1-25 | 26-46
Results: 1-25/46
Hydrogen adsorption in potassium-intercalated graphite of second stage: Anab initio molecular dynamics study
Authors: Cheng, HS Pez, G Kern, G Kresse, G Hafner, J
Citation: Hs. Cheng et al., Hydrogen adsorption in potassium-intercalated graphite of second stage: Anab initio molecular dynamics study, J PHYS CH B, 105(3), 2001, pp. 736-742
Influence of magnetic interaction on lattice dynamics of FeBO3
Authors: Parlinski, K Lazewski, J Jochym, PT Chumakov, A Ruffer, R Kresse, G
Citation: K. Parlinski et al., Influence of magnetic interaction on lattice dynamics of FeBO3, EUROPH LETT, 56(2), 2001, pp. 275-281
Migration of O vacancies in alpha-quartz: The effect of excitons and electron holes - art. no. 134102
Authors: Song, JY Corrales, LR Kresse, G Jonsson, H
Citation: Jy. Song et al., Migration of O vacancies in alpha-quartz: The effect of excitons and electron holes - art. no. 134102, PHYS REV B, 6413(13), 2001, pp. 4102
Irradiation and interface induced formation of a nonequilibrium Ag3Co phase predicted by ab initio calculation - art. no. 054102
Authors: Liu, JB Li, ZF Zhang, JX Liu, BX Kresse, G Hafner, J
Citation: Jb. Liu et al., Irradiation and interface induced formation of a nonequilibrium Ag3Co phase predicted by ab initio calculation - art. no. 054102, PHYS REV B, 6405(5), 2001, pp. 4102
Stability of a nonequilibrium phase in an immiscible Ag-Ni system studied by ab initio calculations and ion-beam-mixing experiment - art. no. 132204
Authors: Liu, JB Li, ZC Liu, BX Kresse, G Hafner, J
Citation: Jb. Liu et al., Stability of a nonequilibrium phase in an immiscible Ag-Ni system studied by ab initio calculations and ion-beam-mixing experiment - art. no. 132204, PHYS REV B, 6313(13), 2001, pp. 2204
Density of constitutional and thermal point defects in L1(2) Al3Sc - art. no. 094103
Authors: Woodward, C Asta, M Kresse, G Hafner, J
Citation: C. Woodward et al., Density of constitutional and thermal point defects in L1(2) Al3Sc - art. no. 094103, PHYS REV B, 6309(9), 2001, pp. 4103
First-principles calculations for VxOy grown on Pd(111)
Authors: Kresse, G Surnev, S Ramsey, MG Netzer, FP
Citation: G. Kresse et al., First-principles calculations for VxOy grown on Pd(111), SURF SCI, 492(3), 2001, pp. 329-344
Stability, electronic properties and chemical reactivity of palladium-vanadium(111) surface alloys
Authors: Hirschl, R Jeanvoine, Y Kresse, G Hafner, J
Citation: R. Hirschl et al., Stability, electronic properties and chemical reactivity of palladium-vanadium(111) surface alloys, SURF SCI, 482, 2001, pp. 712-717
The structure of the oxygen induced (1 x 5) reconstruction of V(100)
Authors: Koller, R Bergermayer, W Kresse, G Hebenstreit, ELD Konvicka, C Schmid, M Podloucky, R Varga, P
Citation: R. Koller et al., The structure of the oxygen induced (1 x 5) reconstruction of V(100), SURF SCI, 480(1-2), 2001, pp. 11-24
Novel interface-mediated metastable oxide phases: Vanadium oxides on Pd(111) - art. no. 086101
Authors: Surnev, S Kresse, G Ramsey, MG Netzer, FP
Citation: S. Surnev et al., Novel interface-mediated metastable oxide phases: Vanadium oxides on Pd(111) - art. no. 086101, PHYS REV L, 8708(8), 2001, pp. 6102
Adsorption sites and ligand effect for CO on an alloy surface: a direct view - art. no. 036103
Authors: Gauthier, Y Schmid, M Padovani, S Lundgren, E Bus, V Kresse, G Redinger, J Varga, P
Citation: Y. Gauthier et al., Adsorption sites and ligand effect for CO on an alloy surface: a direct view - art. no. 036103, PHYS REV L, 8703(3), 2001, pp. 6103-NIL_98
Atomic networks and clustering in liquid Te and K-Te alloys
Authors: Seifert-Lorenz, K Kresse, G Hafner, J
Citation: K. Seifert-lorenz et al., Atomic networks and clustering in liquid Te and K-Te alloys, J NON-CRYST, 293, 2001, pp. 193-198
There is a true precursor for hydrogen adsorption after all: the system H-2/Pd(111)+subsurface V
Authors: Beutl, M Lesnik, J Rendulic, KD Hirschl, R Eichler, A Kresse, G Hafner, J
Citation: M. Beutl et al., There is a true precursor for hydrogen adsorption after all: the system H-2/Pd(111)+subsurface V, CHEM P LETT, 342(5-6), 2001, pp. 473-478
Structure and elasticity of wadsleyite at high pressures
Authors: Kiefer, B Stixrude, L Hafner, J Kresse, G
Citation: B. Kiefer et al., Structure and elasticity of wadsleyite at high pressures, AM MINERAL, 86(11-12), 2001, pp. 1387-1395
Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d-electron elements
Authors: Furthmuller, J Kackell, P Bechstedt, F Kresse, G
Citation: J. Furthmuller et al., Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d-electron elements, PHYS REV B, 61(7), 2000, pp. 4576-4587
Structure and dynamics of liquid iron under Earth's core conditions
Authors: Alfe, D Kresse, G Gillan, MJ
Citation: D. Alfe et al., Structure and dynamics of liquid iron under Earth's core conditions, PHYS REV B, 61(1), 2000, pp. 132-142
Structural stability of LaCu2 and YCu2 studied by high-pressure x-ray diffraction and ab initio total energy calculations
Authors: Lindbaum, A Heathman, S Kresse, G Rotter, M Gratz, E Schneidewind, A Behr, G Litfin, K Le Bihan, T Svoboda, P
Citation: A. Lindbaum et al., Structural stability of LaCu2 and YCu2 studied by high-pressure x-ray diffraction and ab initio total energy calculations, J PHYS-COND, 12(14), 2000, pp. 3219-3228
Dissociation pathways of oxygen on copper (110) surface: a first principles study
Authors: Liem, SY Clarke, JHR Kresse, G
Citation: Sy. Liem et al., Dissociation pathways of oxygen on copper (110) surface: a first principles study, COMP MAT SC, 17(2-4), 2000, pp. 133-140
An ab initio based structure model of i(Al-Pd-Mn)
Authors: Quandt, A Elser, V Kresse, G Hafner, J
Citation: A. Quandt et al., An ab initio based structure model of i(Al-Pd-Mn), MAT SCI E A, 294, 2000, pp. 351-354
Oxygen adsorption on Zr(0001): An ab initio study
Authors: Jomard, G Petit, T Magaud, L Pasturel, A Kresse, G Hafner, J
Citation: G. Jomard et al., Oxygen adsorption on Zr(0001): An ab initio study, MOL SIMULAT, 24(1-3), 2000, pp. 111-129
Possible metastable states in the Ni-W system predicted by ab initio calculations
Authors: Liu, JB Yang, GW Liu, BX Kresse, G Hafner, J
Citation: Jb. Liu et al., Possible metastable states in the Ni-W system predicted by ab initio calculations, PHYS REV B, 62(17), 2000, pp. 11277-11279
Fully unconstrained noncollinear magnetism within the projector augmented-wave method
Authors: Hobbs, D Kresse, G Hafner, J
Citation: D. Hobbs et al., Fully unconstrained noncollinear magnetism within the projector augmented-wave method, PHYS REV B, 62(17), 2000, pp. 11556-11570
Dissociation and sticking of H-2 On the Ni(111), (100), and (110) substrate
Authors: Kresse, G
Citation: G. Kresse, Dissociation and sticking of H-2 On the Ni(111), (100), and (110) substrate, PHYS REV B, 62(12), 2000, pp. 8295-8305
Growth and structure of ultrathin vanadium oxide layers on Pd(111)
Authors: Surnev, S Vitali, L Ramsey, MG Netzer, FP Kresse, G Hafner, J
Citation: S. Surnev et al., Growth and structure of ultrathin vanadium oxide layers on Pd(111), PHYS REV B, 61(20), 2000, pp. 13945-13954
Surface and subsurface alloy formation of vanadium on Pd(111)
Authors: Konvicka, C Jeanvoine, Y Lundgren, E Kresse, G Schmid, M Hafner, J Varga, P
Citation: C. Konvicka et al., Surface and subsurface alloy formation of vanadium on Pd(111), SURF SCI, 463(3), 2000, pp. 199-210
Risultati: 1-25 | 26-46