Publications
Showing entries 341 - 360 out of 621
2013
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 XQ, 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
Hintzsche LE, Fang C, Watts T, Marsman M, Jordan G, Lamers MWPE et al. Density functional theory study of the structural and electronic properties of amorphous silicon nitrides: Si3N4-x:H. Physical Review B. 2012;86(23):235204. doi: 10.1103/PhysRevB.86.235204
Nomura Y, Kaltak M, Nakamura K, Taranto C, Sakai S, Toschi A et al. Effective on-site interaction for dynamical mean-field theory. Physical Review B. 2012;86(8):085117 . doi: 10.1103/PhysRevB.86.085117
Showing entries 341 - 360 out of 621