Publications
Showing entries 401 - 420 out of 618
2011
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 Y-S 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 X-Q, 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
Lazar P, Jahnatek M, Hafner J, Nagasako N, Asahi R, Blaas-Schenner C et al. Temperature-induced martensitic phase transitions in gum-metal approximants: First-principles investigations for Ti(3)Nb. Physical Review B. 2011;84(5):054202. doi: 10.1103/PhysRevB.84.054202
Franchini C, Chen X-Q, Podloucky R. Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study. Journal of Physics: Condensed Matter. 2011;23(4):045004. doi: 10.1088/0953-8984/23/4/045004
Stroppa A, Mittendorfer F. Tuning the CO Dissociation Barriers by Low-Dimensional Surface Alloys. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2011;115(43):21320-21323. doi: 10.1021/jp207498u
2010
Karhanek D, Bucko T, Hafner J. A density functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: I. Molecular and dissociative adsorption. Journal of Physics: Condensed Matter. 2010;22(26):265005. doi: 10.1088/0953-8984/22/26/265005
Karhanek D, Bucko T, Hafner J. A density-functional study of the adsorption of methane-thiol on the (111) surfaces of the Ni-group metals: II. Vibrational spectroscopy. Journal of Physics: Condensed Matter. 2010;22(26):265006. doi: 10.1088/0953-8984/22/26/265006
Lee S-H, Ryu JH, Kim Y-S, Oh Y, Chung Y-C. A first-principles approach to investigating the effects of Be, Mg and Zn on intrinsic n-type GaN systems. Journal of Ceramic Processing Research. 2010;11(2):273-276.
Showing entries 401 - 420 out of 618