Publications
Showing entries 501 - 520 out of 618
2009
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
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
Lechner W, Dellago C. Accurate determination of crystal structures based on averaged local bond order parameters. Journal of Chemical Physics. 2008;129(11):114707. doi: 10.1063/1.2977970
Hafner J. Adsorption and reaction of organic molecules on solid surfaces - ab-initio density functional investigations. Monatshefte für Chemie. 2008;139(4):373-387. doi: 10.1007/s00706-007-0828-6
Uzunova E, Mikosch H, Hafner J. Adsorption of NO on Cu-SAPO-34 and Co-SAPO-34: A Periodic DFT Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2008;112(7):2632–2639. doi: 10.1021/jp0774903
Showing entries 501 - 520 out of 618