Publications
Showing entries 401 - 420 out of 636
2011
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 XQ, 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 XQ, 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 XQ, 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
Bucko T, Benco L, Hafner J, Angyan JG. Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study. Journal of Catalysis. 2011;279(1):220-228. doi: 10.1016/j.jcat.2011.01.022
Grüneis A, Booth GH, Marsman M, Spencer J, Alavi A, Kresse G. Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set. Journal of Chemical Theory and Computation. 2011;7(9):2780-2785. doi: 10.1021/ct200263g
Showing entries 401 - 420 out of 636