Publications
Showing entries 481 - 500 out of 603
2009
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
Scholtzova E, Benco L, Tunega D. A model study of dickite intercalated with formamide and N-methylformamide. Physics and Chemistry of Minerals. 2008;35(6):299-309. doi: 10.1007/s00269-008-0223-9
Koch HP, Singnurkar P, Schennach R, Stroppa A, Mittendorfer F. A RAIRS, TPD and DFT study of carbon monoxide adsorption on stepped Rh(553). The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2008;112(3):806-812. doi: 10.1021/jp076080b
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
Dianat A, Zimmermann J, Seriani N, Bobeth M, Pompe W, Ciacchi LC. Ab initio study of element segregation and oxygen adsorption on PtPd and CoCr binary alloy surfaces. Surface Science. 2008;602(4):876–884. doi: 10.1016/j.susc.2007.12.016
Showing entries 481 - 500 out of 603