Publications
Showing entries 361 - 380 out of 603
2012
Franchini C, Li F, Surnev SL, Podloucky R, Allegretti F, Netzer FP. Tailor-made ultrathin manganese oxide nanostripes: 'magic widths' on Pd(1 1 N) terraces. Journal of Physics: Condensed Matter. 2012;24(4):042001. doi: 10.1088/0953-8984/24/4/042001
Krajci M, Hafner J. The (210) surface of intermetallic B20 compound GaPd as a selective hydrogenation catalyst: A DFT study. Journal of Catalysis. 2012;295:70-80. doi: 10.1016/j.jcat.2012.07.025
Göltl F, Grüneis A, Bucko T, Hafner J. Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Moller-Plesset perturbation theory. Journal of Chemical Physics. 2012;137(11):114111. doi: 10.1063/1.4750979
2011
Krajci M, Hafner J. Surface structures of complex intermetallic compounds: An ab initio DFT study for the (100) surface of o-Al(13)Co(4). Physical Review B. 2011 Sep 1;84(11):115410. doi: 10.1103/PhysRevB.84.115410
Bucko T, Tunega D, Angyan JG, Hafner J. Ab Initio Study of Structure and Interconversion of Native Cellulose Phases. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2011;115(35):10097-10105. doi: 10.1021/jp205827y
Ma J, Michaelides A, Alfe D, Schimka L, Kresse G, Wang E. Adsorption and diffusion of water on graphene from first principles. Physical Review B. 2011;84(3):033402. doi: 10.1103/PhysRevB.84.033402
Göltl F, Hafner J. Alkane adsorption in Na-exchanged chabazite: The influence of dispersion forces. Journal of Chemical Physics. 2011;134(6):064102. doi: 10.1063/1.3549815
Krajci M, Hafner J. Catalytic properties of Al13Co4 studied by ab initio methods. Philosophical Magazine. 2011;91(19-21):2904-2912. doi: 10.1080/14786435.2010.514578
Krajci M, Hafner J. Complex intermetallic compounds as selective hydrogenation catalysts - A case study for the (100) surface of Al13Co4. Journal of Catalysis. 2011;278(2):200-207. doi: 10.1016/j.jcat.2010.12.004
Kahl G, Kresse G. Computational materials science. Journal of Physics: Condensed Matter. 2011;23(40):1-1. doi: 10.1088/0953-8984/23/40/400201
Benco L, Bucko T, Hafner J. Dehydrogenation of propane over Zn-MOR. Static and dynamic reaction energy diagram. Journal of Catalysis. 2011;277(1):104-116. doi: 10.1016/j.jcat.2010.10.018
Stroppa A, Jain P, Barone P, Marsman M, Pérez-Mato JM, Cheetham AK et al. Electric Control of Magnetization and Interplay between Orbital Ordering and Ferroelectricity in a Multiferroic Metal-Organic Framework. Angewandte Chemie (International Edition). 2011;50(26):5847-5850. doi: 10.1002/anie.201101405
Niu H, Wei P, Sun Y, Chen X-Q, Franchini C, Li DZ et al. Electronic, optical, and mechanical properties of superhard cold-compressed phases of carbon. Applied Physics Letters. 2011;99(3):031901. doi: 10.1063/1.3610996
Benco L, Lences Z, Sajgalik P, Jáne E, Velic D. Europium-Doped LaSi3N5 Ternary Nitride: Synthesis, Spectroscopy, Computed Electronic Structure and Band Gaps. American Ceramic Society. Journal. 2011;94(12):4345-4351. doi: 10.1111/j.1551-2916.2011.04706.x
Franchini C, Archer T, He J, Chen X-Q, Filippetti A, Sanvito S. Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba). Physical Review B. 2011;83(22):220402(R). doi: 10.1103/PhysRevB.83.220402
Archer T, Pemmaraju CD, Sanvito S, Franchini C, He J, Filippetti A et al. Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods. Physical Review B. 2011;84(11):115114. doi: 10.1103/PhysRevB.84.115114
Nagoya A, Asahi R, Kresse G. First-principles study of Cu(2)ZnSnS(4) and the related band offsets for photovoltaic applications. Journal of Physics: Condensed Matter. 2011;23(40):404203. doi: 10.1088/0953-8984/23/40/404203
Blonski P, Hafner J. Geometric and magnetic properties of Pt clusters supported on graphene: Relativistic density-functional calculations. Journal of Chemical Physics. 2011;134(15):154705. doi: 10.1063/1.3577517
Mittendorfer F, Garhofer A, Redinger J, Klimeš J, Harl J, Kresse G. Graphene on Ni(111): Strong interaction and weak adsorption. Physical Review B. 2011;84(20):201401. doi: 10.1103/PhysRevB.84.201401
Chen X-Q, Niu H, Franchini C, Li DZ, Li Y. Hardness of T-carbon: Density functional theory calculations. Physical Review B. 2011;84(12):121405(R). doi: 10.1103/PhysRevB.84.121405
Showing entries 361 - 380 out of 603