Publications
Showing entries 321 - 340 out of 603
2013
Janotti A, Franchini C, Varley JB, Kresse G, Van de Walle CG. Dual behavior of excess electrons in rutile TiO2. Physica Status Solidi. Rapid Research Letters. 2013 Mar 1;7(3):199-203. doi: 10.1002/pssr.201206464
Sklenak S, Andrikopoulos PC, Whittleton SR, Jirglova H, Sazama P, Benco L et al. Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2013 Feb 28;117(8):3958-3968. doi: 10.1021/jp310236d
Xu Y, Hao X, Franchini C, Gao F. Structural, Electronic, and Ferroelectric Properties of Compressed CdPbO3 Polymorphs. Inorganic Chemistry. 2013 Jan 21;52(2):1032-1039. doi: 10.1021/ic302298s
Krajčí M, Hafner J. Catalytic Properties of Five-Fold Surfaces of Quasicrystal Approximants. In Schmid S, Withers RL, Lifshitz R, editors, Aperiodic Crystals. Springer Netherlands. 2013. p. 269-274 doi: 10.1007/978-94-007-6431-6_36
Benco L. Compensation effect. A DFT study of the activation of N2O over M-CHA (M = Fe2+, Co2+, RuO2+, RuO+). Journal of Catalysis. 2013;298:122-129. doi: 10.1016/j.jcat.2012.11.002
Shainer G, Lui P, Hilgeman M, Layton J, Stevens C, Stemple W et al. Maximizing application performance in a multi-core, NUMA-aware compute cluster by multi-level tuning. In Supercomputing - 28th International Supercomputing Conference, ISC 2013, Proceedings. Vol. 7905. 2013. p. 226-238. (Lecture Notes in Computer Science, Vol. 7905). doi: 10.1007/978-3-642-38750-0_17
Göltl F, Hafner J. Modelling the adsorption of alkanes in protonated chabazite - The impact of finite temperature effects. Microporous and Mesoporous Materials. 2013;166:176-184. doi: 10.1016/j.micromeso.2012.04.052
Wahl R, Lauritsen JV, Besenbacher F, Kresse G. Stabilization mechanism for the polar ZnO(000(1)over-bar)-O surface. Physical Review B. 2013;87(8):085313. doi: 10.1103/PhysRevB.87.085313
Krajci M, Hafner J. Structure and chemical reactivity of the polar three-fold surfaces of GaPd: A density-functional study. Journal of Chemical Physics. 2013;138(12):124703. doi: 10.1063/1.4795435
Krajci M, Hafner J. Surfaces of intermetallic compounds: An ab initio DFT study for B20-type AlPd. Physical Review B. 2013;87(3):035436. doi: 10.1103/PhysRevB.87.035436
Carrasco J, Klimes J, Michaelides A. The role of van der Waals forces in water adsorption on metals. Journal of Chemical Physics. 2013;138(2):024708. doi: 10.1063/1.4773901
Bucko T, Lebegue S, Hafner J, Angyan JG. Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids. Physical Review B. 2013;87(6):064110. doi: 10.1103/PhysRevB.87.064110
Booth GH, Grüneis A, Kresse G, Alavi A. Towards an exact description of electronic wavefunctions in real solids. Nature. 2013;493:365-370. doi: 10.1038/nature11770
2012
He J, Franchini C. Screened hybrid functional applied to 3d(0)-> 3d(8) transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties. Physical Review B. 2012 Dec 13;86(23):235117. doi: 10.1103/PhysRevB.86.235117
Hao X, Stroppa A, Picozzi S, Filippetti A, Franchini C. Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study. Physical Review B. 2012 Jul 30;86(1):014116. doi: 10.1103/PhysRevB.86.014116
Niu H, Wang J, Chen X-Q, Li D, Li Y, Lazar P et al. Structure, bonding, and possible superhardness of CrB4. Physical Review B. 2012 Apr 25;85(14):144116. doi: 10.1103/PhysRevB.85.144116
Paier J, Ren X, Rinke P, Scuseria GE, Grüneis A, Kresse G et al. Assessment of correlation energies based on the random-phase approximation. New Journal of Physics. 2012;14:043002. doi: 10.1088/1367-2630/14/4/043002
Cordin M, Amann P, Menzel A, Bertel E, Baranov M, Diehl S et al. Comment on "Cleavage surface of the BaFe2-xCoxAs2 and FeySe1-xTex superconductors: A combined STM plus LEED study". Physical Review B. 2012;86(16):167401. doi: 10.1103/PhysRevB.86.167401
Shepherd JJ, Grüneis A, Booth GH, Kresse G, Alavi A. Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems. Physical Review B. 2012;86(3):035111. doi: 10.1103/PhysRevB.86.035111
Franz T, Zabloudil J, Mittendorfer F, Gragnaniello L, Parteder G, Allegretti F et al. Deformed Surface Oxides: Uncommon Structure of a (6x1) NiO Surface Oxide on Rh(111). The Journal of Physical Chemistry Letters. 2012;3(2):186-190. doi: 10.1021/jz201527z
Showing entries 321 - 340 out of 603