Publications
Showing entries 561 - 580 out of 684
2009
Zeleny M, Sob M, Hafner J. Noncollinear magnetism in manganese nanostructures. Physical Review B. 2009;80(14):144414. doi: 10.1103/PhysRevB.80.144414
Ledieu J, Krajci M, Hafner J, Leung L, Wearing LH, McGrath R et al. Nucleation of Pb starfish clusters on the five-fold Al-Pd-Mn quasicrystal surface. Physical Review B. 2009;79(16):165430. doi: 10.1103/PhysRevB.79.165430
East A, Bucko T, Hafner J. On the structure and dynamics of secondary n-alkyl cations. Journal of Chemical Physics. 2009;131(10):104314. doi: 10.1063/1.3230603
Krajci M, Hafner J. Origin of magnetic moments in i-Al-Pd-Mn quasicrystal. Zeitschrift für Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials. 2009;224(1-2):31-34. doi: 10.1524/zkri.2009.1108
Goclon J, Grybos R, Witko M, Hafner J. Oxygen vacancy formation on clean and hydroxylated low-index V2O5 surfaces: A density functional investigation. Physical Review B. 2009;79(7):075439. doi: 10.1103/PhysRevB.79.075439
Svrcek J, Karhanek D, Kacer P, Leitmannová E, Splíchalová J, Cerveny L. Particle size effect and its influence on the adsorbed complex stability. Applied Catalysis A: General. 2009;354(1-2):169-175. doi: 10.1016/j.apcata.2008.11.021
Franchini C, Kresse G, Podloucky R. Polaronic Hole Trapping in Doped BaBiO3. Physical Review Letters. 2009;102(25):256402. doi: 10.1103/PhysRevLett.102.256402
Shukla A, Dhaka RS, D'Souza SW, Singh S, Wu D, Lograsso TA et al. Quasiperiodic layers of free-electron metals studied using electron diffraction. Physical Review B. 2009;79(13):134206. doi: 10.1103/PhysRevB.79.134206
Goclon J, Grybos R, Witko M, Hafner J. Relative stability of low-index V2O5 surfaces: a density functional investigation. Journal of Physics: Condensed Matter. 2009;21(9):095008. doi: 10.1088/0953-8984/21/9/095008
Marsman M, Grüneis A, Paier J, Kresse G. Second-order Moller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set. Journal of Chemical Physics. 2009;130(18):184103. doi: 10.1063/1.3126249
Jahnatek M, Hafner J, Krajci M. Shear deformation, ideal strength, and stacking fault formation of fcc metals: a density-functional study of Al and Cu. Physical Review B. 2009;79(22):224103. doi: 10.1103/PhysRevB.79.224103
Franchini C, Podloucky R, Allegretti F, Li F, Parteder G, Surnev SL et al. Structural and vibrational properties of two-dimensional MnxOy layers on Pd(100): Experiments and density functional theory calculations. Physical Review B. 2009;79(3):035420. doi: 10.1103/PhysRevB.79.035420
Gustafson J, Westerström R, Resta A, Mikkelsen A, Andersen JN, Balmes O et al. Structure and catalytic reactivity of Rh oxides. Catalysis Today. 2009;145(3-4):227-235. doi: 10.1016/j.cattod.2008.11.011
Uzunova E, Mikosch H, Hafner J. Theoretical study of transition metal cation exchanged zeolites: Interaction with NO. Journal of Molecular Structure: THEOCHEM. 2009;912(1-3):88-94. doi: 10.1016/j.theochem.2009.01.029
Gali A, Janzen E, Deák P, Kresse G, Kaxiras E. Theory of Spin-Conserving Excitation of the N-V Center in Diamond. Physical Review Letters. 2009;103:186404. doi: 10.1103/PhysRevLett.103.186404
Li F, Parteder G, Allegretti F, Franchini C, Podloucky R, Surnev SL et al. Two-dimensional manganese oxide nanolayers on Pd(100): The surface phase diagram. Journal of Physics: Condensed Matter. 2009;21(13):134008. doi: 10.1088/0953-8984/21/13/134008
Stroppa A, Kresse G. Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional. Physical Review B. 2009;79(20):201201(R). doi: 10.1103/PhysRevB.79.201201
2008
Bucko T. Ab initio calculations of free-energy reaction barriers. Journal of Physics: Condensed Matter. 2008;20:064211. doi: 10.1088/0953-8984/20/6/064211
Hafner J. Ab-initio simulations of materials using VASP: Density-functional theory and beyond. Journal of Computational Chemistry. 2008;29(13):2044-2078. doi: 10.1002/jcc.21057
Krajci M, Hafner J. Ab-initio studies of quasicrystalline surfaces. In Fujiwara T, Ishii Y, editors, Quasicrystals. Elsevier. 2008. p. 313-355. (Handbook of Metal Physics, Vol. 3). doi: 10.1016/S1570-002X(08)80024-9
Showing entries 561 - 580 out of 684