Publications
Showing entries 481 - 500 out of 618
2009
Wang L, Rangger GM, Romaner L, Heimel G, Bucko T, Ma Z et al. Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability. Advanced Functional Materials. 2009;19(23):3766-3775. doi: 10.1002/adfm.200901152
Dona E, Cordin M, Deisl C, Bertel E, Franchini C, Zucca R et al. Halogen-Induced Corrosion of Platinum. Journal of the American Chemical Society. 2009;131(8):2827-2829. doi: 10.1021/ja809674n
Hummer K, Harl J, Kresse G. Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors. Physical Review B. 2009;80(11):115205. doi: 10.1103/PhysRevB.80.115205
Chen X-Q, Fu CL, Franchini C, Podloucky R. Hybrid density-functional calculation of the electronic and magnetic structures of tetragonal CuO. Physical Review B. 2009;80(9):094527. doi: 10.1103/PhysRevB.80.094527
Hu C-H, Oganov AR, Lyakhov AO, Zhou H, Hafner J. Insulating states of LiBeH3 under extreme compression. Physical Review B. 2009;79(13):134116. doi: 10.1103/PhysRevB.79.134116
Grybos R, Benco L, Bucko T, Hafner J. Interaction of NO molecules with Pd clusters: Ab initio density-functional study. Journal of Computational Chemistry. 2009;30(12):1910-1922. doi: 10.1002/jcc.21174
Franchini C, Zabloudil J, Podloucky R, Allegretti F, Li F, Surnev SL et al. Interplay between magnetic, electronic, and vibrational effects in monolayer Mn3O4 grown on Pd(100). Journal of Chemical Physics. 2009;130(12):124707. doi: 10.1063/1.3097957
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
Showing entries 481 - 500 out of 618