Publications
Showing entries 441 - 460 out of 632
2010
Harl J, Schimka L, Kresse G. Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids. Physical Review B. 2010;81(11):115126. doi: 10.1103/PhysRevB.81.115126
Seriani N, Mittendorfer F, Kresse G. Carbon in palladium catalysts: A metastable carbide. Journal of Chemical Physics. 2010;132(2):024711. doi: 10.1063/1.3290813
Lebegue S, Harl J, Gould T, Angyan JG, Kresse G, Dobson J. Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation. Physical Review Letters. 2010;105(19):196401. doi: 10.1103/PhysRevLett.105.196401
Nagoya A, Asahi R, Wahl R, Kresse G. Defect formation and phase stability of Cu2ZnSnS4 photovoltaic material. Physical Review B. 2010;81(11):113202. doi: 10.1103/PhysRevB.81.113202
Sims H, Oset SJ, Butler WH, MacLaren JM, Marsman M. Determining the anisotropic exchange coupling of CrO2 via first-principles density functional theory calculations. Physical Review B. 2010;81(22):224436. doi: 10.1103/PhysRevB.81.224436
Gaudoin R, Pitarke JM. Efficient method for the quantum Monte Carlo evaluation of the static density response function of a many-electron system. Physical Review B. 2010;81(24):245116. doi: 10.1103/PhysRevB.81.245116
Wagner M, Stroppa A, Mittendorfer F, Ramsey G, Surnev SL, Netzer FP. Electronic structure of bimetallic Ni-Rh nanowires. Surface Science. 2010;604(17-18):1406-1413. doi: 10.1016/j.susc.2010.05.001
Amann P, Cordin M, Braun C, Lechner BAJ, Menzel A, Bertel E et al. Electronically driven phase transitions in a quasi-one-dimensional adsorbate system. European Physical Journal B. 2010;75(1):15-22. doi: 10.1140/epjb/e2010-00026-5
Bucko T, Hafner J. Entropy effects in hydrocarbon conversion reactions: free-energy integrations and transition-path sampling. Journal of Physics: Condensed Matter. 2010;22(38):384201. doi: 10.1088/0953-8984/22/38/384201
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
Showing entries 441 - 460 out of 632