Publications

Showing entries 241 - 260 out of 285

2004

Hulman M, Kuzmany H, Dubay O, Kresse G, Li L, Tang ZK et al. Raman spectroscopy of single wall carbon nanotubes grown in zeolite crystals. Carbon. 2004;42(5-6):1071-1075. doi: 10.1016/j.carbon.2003.12.039
Gustafson J, Mikkelsen A, Borg M, Lundgren E, Koehler L, Kresse G et al. Self-limited growth of a thin oxide layer on Rh(111). Physical Review Letters. 2004;92(12):126102. doi: 10.1103/PhysRevLett.92.126102
Schoiswohl J, Surnev SL, Sock M, Ramsey MG, Kresse G, Netzer FP. Thermodynamically controlled self-assembly of two-dimensional oxide nanostructures. Angewandte Chemie (International Edition). 2004;43(41):5546-5549. doi: 10.1002/anie.200460150
Kresse G, Surnev SL, Schoiswohl J, Netzer FP. V2O3(0 0 0 1) surface terminations: a density functional study. Surface Science. 2004;555(1-3):118-134. doi: 10.1016/j.susc.2004.02.009
Schoiswohl J, Sock M, Surnev SL, Ramsey MG, Netzer FP, Kresse G et al. V2O3(0 0 0 1) surface terminations: from oxygen- to vanadium-rich. Surface Science. 2004;555(1-3):101-117. doi: 10.1016/j.susc.2003.12.053

2003

Sambi M, Petukhov M, Domenichini B, Rizzi GA, Surnev SL, Kresse G et al. A photoelectron diffraction study of the surface-V2O3 (2 × 2) layer on Pd(1 1 1). Surface Science. 2003;529(1-2):234-238. doi: 10.1016/S0039-6028(03)00070-0
Dubay O, Kresse G. Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes. Physical Review B. 2003;67(3):035401. doi: 10.1103/PhysRevB.67.035401
Kresse G, Dulub O, Diebold U. Competing stabilization mechanism for the polar ZnO(0001)-Zn surface. Physical Review B. 2003;68(24):245409. doi: 10.1103/PhysRevB.68.245409
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 JD, 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
Showing entries 241 - 260 out of 285