Publications
Showing entries 461 - 480 out of 684
2011
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
Van Setten MJ, Gremaud R, Brocks G, Dam B, Kresse G, de Wijs G. Optical response of the sodium alanate system: GW(0)-BSE calculations and thin film measurements. Physical Review B. 2011;83(3):035422. doi: 10.1103/PhysRevB.83.035422
Mittendorfer F, Franz T, Klikovits J, Schmid M, Merte LR, Zaman SS et al. Oxygen-Stabilized Rh Adatoms: 0D Oxides on a Vicinal Surface. The Journal of Physical Chemistry Letters. 2011;2(21):2747-2751. doi: 10.1021/jz2011308
Aubert E, Lebegue S, Marsman M, Thu Bui TT, Jelsch C, Dahaoui S et al. Periodic Projector Augmented Wave Density Functional Calculations on the Hexachlorobenzene Crystal and Comparison with the Experimental Multipolar Charge Density Model. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2011;115(50):14484-14494. doi: 10.1021/jp206623x
Giovannetti G, Ortix C, Marsman M, Capone M, Van den Brink J, Lorenzana J. Proximity of iron pnictide superconductors to a quantum tricritical point. Nature Communications. 2011;2:398. doi: 10.1038/ncomms1407
Jahnatek M, Krajci M, Hafner J. Response of fcc metals and L1(2) and D0(22) type trialuminides to uniaxial loading along [100] and [001]: ab initio DFT calculations. Philosophical Magazine. 2011;91(4):491-516. doi: 10.1080/14786435.2010.523720
Stroppa A, Kresse G, Continenza A. Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional. Physical Review B. 2011;83(8):085201. doi: 10.1103/PhysRevB.83.085201
Leitner M, Vogtenhuber D, Pfeiler W, Püschl W. Saddle point energies from ab initio jump profiles in MC simulation of order kinetics in intermetallics. Solid State Phenomena (Diffusion and defect data B). 2011;172-174:1022-1027. doi: 10.4028/www.scientific.net/SSP.172-174.1022
Sun J, Marsman M, Csonka GI, Ruzsinszky A, Hao P, Kim YS et al. Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method. Physical Review B. 2011;84(3):035117. doi: 10.1103/PhysRevB.84.035117
Lauritsen JV, Porsgaard S, Rasmussen MK, Jensen MCR, Bechstein R, Meinander K et al. Stabilization Principles for Polar Surfaces of ZnO. ACS Nano. 2011;5(7):5987-5994. doi: 10.1021/nn2017606
Sun Y, Chen XQ, Franchini C, Li D, Yunoki S, Li Y et al. Strain-driven onset of nontrivial topological insulating states in Zintl Sr(2)X compounds (X = Pb, Sn). Physical Review B. 2011;84(16):165127. doi: 10.1103/PhysRevB.84.165127
Blonski P, Dennler S, Hafner J. Strong spin-orbit effects in small Pt clusters: Geometric structure, magnetic isomers and anisotropy. Journal of Chemical Physics. 2011;134(3):034107. doi: 10.1063/1.3530799
Janecek S, Krotscheck E, Liebrecht M, Wahl R. Structure of Mgn and Mg+n clusters up to n = 30. European Physical Journal D. 2011;63(3):377-390. doi: 10.1140/epjd/e2011-10694-2
Showing entries 461 - 480 out of 684