Publications

Showing entries 261 - 280 out of 292

2003

Sun G, Kürti J, Rajczy P, Kertesz M, Hafner J, Kresse G. Performance of the Vienna ab initio simulation package (VASP) in chemical applications. Journal of Molecular Structure: THEOCHEM. 2003;624(1-3):37-45. doi: 10.1016/S0166-1280(02)00733-9
Kresse G, Gil A, Sautet P. Significance of single-electron energies for the description of CO on Pt(111). Physical Review B. 2003;68(7):073401. doi: 10.1103/PhysRevB.68.073401
Gil A, Clotet A, Ricart JM, Kresse G, Garcia-Hernandez M, Rösch N et al. Site preference of CO chemisorbed on Pt(1 1 1) from density functional calculations. Surface Science. 2003;530(1-2):71-86. doi: 10.1016/S0039-6028(03)00307-8
Stierle A, Tieg C, Dosch H, Formoso V, Lundgren E, Andersen JN et al. Surface core level shift observed on NiAl(1 1 0). Surface Science. 2003;529(3). doi: 10.1016/S0039-6028(03)00329-7
Klein C, Kresse G, Surnev SL, Netzer FP, Schmid MA, Varga P. Vanadium surface oxides on Pd(111): A structural analysis. Physical Review B. 2003;68(23):235416. doi: 10.1103/PhysRevB.68.235416

2002

Kresse G. Ab initio molecular dynamics: Recent progresses and limitations. Journal of Non-Crystalline Solids. 2002;312-314:52-59. doi: 10.1016/S0022-3093(02)01649-6
Kresse G, Bergermayer W, Podloucky R. Comment on "Magnetism of the V(001) surface: Contradictory results from pseudopotential and linearized augmented plane-wave calculations". Physical Review B. 2002;66(14):0146401. doi: 10.1103/PhysRevB.66.146401
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
Showing entries 261 - 280 out of 292