Publications
Showing entries 381 - 400 out of 618
2011
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
Martin NM, Knudsen J, Blomberg S, Gustafson J, Andersen JN, Lundgren E et al. High-resolution core-level spectroscopy study of the ultrathin aluminum oxide film on NiAl(110). Physical Review B. 2011;83(12):125417. doi: 10.1103/PhysRevB.83.125417
Gowda CM, Vasconcelos F, Schwartz E, van Eck ERH, Marsman M, Cornelissen JJLM et al. Hydrogen bonding and chemical shift assignments in carbazole functionalized isocyanides from solid-state NMR and first-principles calculations. Physical Chemistry Chemical Physics. 2011;13(28):13082-13095. doi: 10.1039/c1cp20304e
Schimka L, Harl J, Kresse G. Improved hybrid functional for solids: The HSEsol functional. Journal of Chemical Physics. 2011;134(2):024116. doi: 10.1063/1.3524336
Sun J, Marsman M, Ruzsinszky A, Kresse G, Perdew JP. Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional. Physical Review B. 2011;83(12):121410(R). doi: 10.1103/PhysRevB.83.121410
Blonski P, Hafner J. Magneto-structural properties and magnetic anisotropy of small transition-metal clusters: a first-principles study. Journal of Physics: Condensed Matter. 2011;23(13): 136001. doi: 10.1088/0953-8984/23/13/136001
Showing entries 381 - 400 out of 618