Publications

Showing entries 261 - 280 out of 285

2002

Stibor A, Kresse G, Eichler A, Hafner J. Density functional study of the adsorption of CO on Fe(1 1 0). Surface Science. 2002;507-510:99-102. doi: 10.1016/S0039-6028(02)01182-2
Dubay O, Kresse G, Kuzmany H. Phonon softening in metallic nanotubes by a Peierls-like mechanism. Physical Review Letters. 2002;88(23):235506. doi: 10.1103/PhysRevLett.88.235506
Surnev SL, Schoiswohl J, Kresse G, Ramsey MG, Netzer FP. Reversible dynamic behavior in catalyst systems: Oscillations of structure and morphology. Physical Review Letters. 2002;89(24):246101. doi: 10.1103/PhysRevLett.89.246101
Seifert-Lorenz K, Kresse G, Hafner J. Structural and electronic properties of liquid K-Te alloys. Journal of Non-Crystalline Solids. 2002;312-314:371-375. doi: 10.1016/S0022-3093(02)01755-6
Steckel JA, Kresse G, Hafner J. Structural characterization of the hydrogen-covered C(100) surface by density functional theory calculations. Physical Review B. 2002;66(15):155406. doi: 10.1103/PhysRevB.66.155406
Bergermayer W, Koller R, Konvicka C, Schmid MA, Kresse G, Redinger J et al. Superstructures of carbon on V(1 0 0). Surface Science. 2002;497(1-3):294-304. doi: 10.1016/S0039-6028(01)01659-4
Koller R, Bergermayer W, Kresse G, Konvicka C, Schmid M, Redinger J et al. The structure of the oxygen-induced c(6 × 2) reconstruction of V(1 1 0). Surface Science. 2002;512(1-2):16-28. doi: 10.1016/S0039-6028(02)01722-3

2001

Gauthier Y, Schmid MA, Padovani S, Lundgren E, Bus V, Kresse G et al. Adsorption sites and ligand effect for Co on an alloy surface: A direct view. Physical Review Letters. 2001;87(3):036103. doi: 10.1103/PhysRevLett.87.036103
Seifert-Lorenz K, Kresse G, Hafner J. Atomic networks and clustering in liquid Te and K-Te alloys. Journal of Non-Crystalline Solids. 2001;293-295:193-198. doi: 10.1016/S0022-3093(01)00853-5
Kresse G, Surnev SL, Ramsey MG, Netzer FP. First-principles calculations for VxOy grown on Pd(111). Surface Science. 2001;492(3):329-344. doi: 10.1016/S0039-6028(01)01454-6
Cheng H, Fez G, Kern G, Kresse G, Hafner J. Hydrogen adsorption in potassium-intercalated graphite of second stage: An Ab initio molecular dynamics study. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. 2001;105(3):736-742. doi: 10.1021/jp0021392
Parlinski K, Lazewski J, Jochym PT, Chumakov A, Rüffer R, Kresse G. Influence of magnetic interaction on lattice dynamics of FeBO3. Europhysics Letters. 2001;56(2):275-281. doi: 10.1209/epl/i2001-00517-6
Hirschl R, Jeanvoine Y, Kresse G, Hafner J. Stability, electronic properties and chemical reactivity of palladium-vanadium(1 1 1) surface alloys. Surface Science. 2001;482-485(Part 1):712-717. doi: 10.1016/S0039-6028(01)00836-6
Koller R, Bergermayer W, Kresse G, Hebenstreit ELD, Konvicka C, Schmid MA et al. The structure of the oxygen induced (1 × 5) reconstruction of V(100). Surface Science. 2001;480(1-2):11-24. doi: 10.1016/S0039-6028(01)00978-5

2000

Quandt A, Elser V, Kresse G, Hafner J. Ab initio based structure model of i(Al-Pd-Mn). Materials Science and Engineering A: Structural Materials: Properties, Microstructures and Processing. 2000;294-296:351-354. doi: 10.1016/S0921-5093(00)01097-2
Raybaud P, Hafner J, Kresse G, Kasztelan S, Toulhoat H. Ab Initio Study of the H2-H2S/MoS2 Gas-Solid Interface: The Nature of the Catalytically Active Sites. Journal of Catalysis. 2000;189(1):129-146. doi: 10.1006/jcat.1999.2698
Kresse G. Dissociation and sticking of H2 on the Ni(111), (100), and (110) substrate. Physical Review B. 2000;62(12):8295-8305. doi: 10.1103/PhysRevB.62.8295
Liem SY, Clarke JHR, Kresse G. Dissociation pathways of oxygen on copper (110) surface: A first principles study. Computational Materials Science. 2000;17(2-4):133-140. doi: 10.1016/S0927-0256(00)00010-0
Bae C, Freeman DL, Doll JD, Kresse G, Hafner J. Energetics of hydrogen chemisorbed on Cu(110): a first principles calculations study. Journal of Chemical Physics. 2000;113(16):6926-6932. doi: 10.1063/1.1311293
Furthmüller J, Käckell P, Bechstedt F, Kresse G. Extreme softening of Vanderbilt pseudopotentials: General rules and case studies of first-row and d-electron elements. Physical Review B. 2000;61(7):4576-4587. doi: 10.1103/PhysRevB.61.4576
Showing entries 261 - 280 out of 285