Publications

Showing entries 241 - 260 out of 277

2003

Kresse G, Bergermayer W, Podloucky R, Lundgren E, Schmid MA, Varga P. Complex surface reconstructions solved by ab initio molecular dynamics. Applied Physics A: materials science & processing. 2003;76(5):701-710. doi: 10.1007/s00339-002-2007-2
Chai J-D, Stroud D, Hafner J, Kresse G. Dynamic structure factor of liquid and amorphous Ge from ab initio simulations. Physical Review B. 2003;67(10):104205. doi: 10.1103/PhysRevB.67.104205
Sambi M, Surnev SL, Kresse G, Netzer FP, Granozzi G. Estimating soft-mode frequencies of surface overlayers by means of photoelectron diffraction: The (2×2) surface-V2O 3/Pd(111). Physical Review B. 2003;68(15):155417. doi: 10.1103/PhysRevB.68.155417
Fedorov AS, Avramov PV, Ovchinnikov SG, Kresse G. Isotope velocity differentiation in thin carbon nanotubes through quantum diffusion. Europhysics Letters. 2003;63(2):254-260. doi: 10.1209/epl/i2003-00512-5
Dulub O, Diebold U, Kresse G. Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn. Physical Review Letters. 2003;90(1):016102. doi: 10.1103/PhysRevLett.90.016102
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
Showing entries 241 - 260 out of 277