Publications
Showing entries 441 - 460 out of 622
2010
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 XQ, 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
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 (vol 114C, pg 2677, 2010). The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2010;114(29):12838-12838. doi: 10.1021/jp105593n
Showing entries 441 - 460 out of 622