Publications
Showing entries 501 - 520 out of 631
2009
Westerström R, Weststrate CJ, Gustafson J, Mikkelsen A, Schnadt J, Andersen JN et al. Lack of surface oxide layers and facile bulk oxide formation on Pd(110). Physical Review B. 2009;80(12):125431 . doi: 10.1103/PhysRevB.80.125431
Blonski P, Hafner J. Magnetic anisotropy of transition-metal dimers: Density functional calculations. Physical Review B. 2009;79(22):224418. doi: 10.1103/PhysRevB.79.224418
Krajci M, Hafner J. Magnetism at surfaces and defects in icosahedral Al-Pd-Mn quasicrystals. Physical Review B. 2009;80(21):214419. doi: 10.1103/PhysRevB.80.214419
Grüneis A, Marsman M, Harl J, Schimka L, Kresse G. Making the random phase approximation to electronic correlation accurate. Journal of Chemical Physics. 2009;131(15):154115. doi: 10.1063/1.3250347
Bucko T, Benco L, Dubay O, Dellago C, Hafner J. Mechanism of alkane dehydrogenation catalyzed by acidic zeolites: Ab initio transition path sampling. Journal of Chemical Physics. 2009;131(21):214508. doi: 10.1063/1.3265715
Grybos R, Benco L, Bucko T, Hafner J. Molecular adsorption and metal-support interaction for transition-metal clusters in zeolites: NO adsorption on Pdn (n=1-6) clusters in mordenite. Journal of Chemical Physics. 2009;130(10):104503 . doi: 10.1063/1.3079542
Georgieva I, Benco L, Tunega D, Trendafilova N, Hafner J, Lischka H. Multiple adsorption of NO on cobalt-exchanged chabazite, mordenite, and ferrierite zeolites: A periodic density functional theory study. Journal of Chemical Physics. 2009;131(5):054101 . doi: 10.1063/1.3182850
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
Showing entries 501 - 520 out of 631