Publications
Showing entries 421 - 440 out of 603
2010
Profeta G, Franchini C, Gamalath KAILW, Continenza A. First-principles investigation of BaFe2As2(001). Physical Review B. 2010;82(19):195407. doi: 10.1103/PhysRevB.82.195407
Janotti A, Varley JB, Rinke P, Umezawa N, Kresse G, Van de Walle CG. Hybrid functional studies of the oxygen vacancy in TiO2. Physical Review B. 2010;81(8):085212. doi: 10.1103/PhysRevB.81.085212
Paier J, Janesko BG, Henderson TM, Scuseria GE, Grüneis A, Kresse G. Hybrid functionals including random phase approximation correlation and second-order screened exchange. Journal of Chemical Physics. 2010;132(9):094103. doi: 10.1063/1.3317437
Paier J, Janesko BG, Henderson TM, Scuseria GE, Grüneis A, Kresse G. Hybrid functionals including random phase approximation correlation and second-order screened exchange (vol 132, 094103, 2010). Journal of Chemical Physics. 2010;133(7):179902. doi: 10.1063/1.3501928
Geiger P, Dellago C. Identifying rare chaotic and regular trajectories in dynamical systems with Lyapunov weighted path sampling. Chemical Physics. 2010;375(2-3):309-315. doi: 10.1016/j.chemphys.2010.04.024
Bucko T, Hafner J, Lebegue S, Angyan JG. Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2010;114(43):11814-11824. doi: 10.1021/jp106469x
Franz T, Mittendorfer F. Kinetic Monte Carlo simulations of temperature programed desorption of O/Rh(111). Journal of Chemical Physics. 2010;132(19):194701. doi: 10.1063/1.3415501
Mittendorfer F. Low-dimensional surface oxides in the oxidation of Rh particles. Journal of Physics: Condensed Matter. 2010;22(39):393001. doi: 10.1088/0953-8984/22/39/393001
Lehnert A, Dennler S, Blonski P, Rusponi S, Etzkorn M, Moulas G et al. Magnetic anisotropy of Fe and Co ultrathin films deposited on Rh(111) and Pt(111) substrates: An experimental and first-principles investigation. Physical Review B. 2010;82(9):094409. doi: 10.1103/PhysRevB.82.094409
Blonski P, Lehnert A, Dennler S, Rusponi S, Etzkorn M, Moulas G et al. Magnetocrystalline anisotropy energy of Co and Fe adatoms on the (111) surfaces of Pd and Rh. Physical Review B. 2010;81(10):104426. doi: 10.1103/PhysRevB.81.104426
Vlad A, Stierle A, Marsman M, Kresse G, Costina I, Dosch H et al. Metastable surface oxide on CoGa(100): Structure and stability. Physical Review B. 2010;81(11):115402. doi: 10.1103/PhysRevB.81.115402
Leitner M, Vogtenhuber D, Pfeiler W, Püschl W. Monte-Carlo Simulation Of Atom Kinetics In Intermetallics: Correcting The Jump Rates In Ni3Al. Intermetallics. 2010;18(5):1091-1098. doi: 10.1016/j.intermet.2010.02.017
Sklenak S, Andrikopoulos PC, Boekfa B, Jansang B, Novakova J, Benco L et al. N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study. Journal of Catalysis. 2010;272(2):262-274. doi: 10.1016/j.jcat.2010.04.008
Surnev SL, Allegretti F, Parteder G, Franz T, Mittendorfer F, Andersen JN et al. One-Dimensional Oxide-Metal Hybrid Structures: Site-Specific Enhanced Reactivity for CO Oxidation. ChemPhysChem: a European journal of chemical physics and physical chemistry. 2010;11(12):2506-2509. doi: 10.1002/cphc.201000343
Cordin M, Lechner BAJ, Amann P, Menzel A, Bertel E, Franchini C et al. Phase transitions driven by competing interactions in low-dimensional systems. Europhysics Letters. 2010;92(2):26004 . doi: 10.1209/0295-5075/92/26004
Chen X-Q, Fu CL, Franchini C. Polymeric forms of carbon in dense lithium carbide. Journal of Physics: Condensed Matter. 2010;22(29):292201. doi: 10.1088/0953-8984/22/29/292201
Krajci M, Hafner J, Ledieu J, Fournee V, McGrath R. Quasiperiodic Pb monolayer on the fivefold i-Al-Pd-Mn surface: Structure and electronic properties. Physical Review B. 2010;82(8):085417. doi: 10.1103/PhysRevB.82.085417
Grüneis A, Marsman M, Kresse G. Second-order Moller-Plesset perturbation theory applied to extended systems. II. Structural and energetic properties. Journal of Chemical Physics. 2010;133(7):074107. doi: 10.1063/1.3466765
Tanaka I, Hafner J, Wimmer E, Asahi R. Selected contributions from the 3rd Theory Meets Industry International Workshop, TMI2009 (Nagoya, Japan, 11–13 November 2009). Journal of Physics: Condensed Matter. 2010;22(38):380301. doi: 10.1088/0953-8984/22/38/380301
Track AM, Rissner F, Heimel G, Romaner L, Käfer D, Bashir A et al. Simultaneously Understanding the Geometric and Electronic Structure of Anthraceneselenolate on Au(111): A Combined Theoretical and Experimental Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2010;114(6):2677-2684. doi: 10.1021/jp9102756
Showing entries 421 - 440 out of 603