Publications
Showing entries 281 - 300 out of 603
2014
Krajci M, Hafner J. Semihydrogenation of Acetylene on the (010) Surface of GaPd2: Ga Enrichment Improves Selectivity. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014 Jun 12;118(23):12285-12301. doi: 10.1021/jp5025075
Kaltak M, Klimes J, Kresse G. Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations. Journal of Chemical Theory and Computation. 2014 Jun 10;10(6):2498-2507. doi: 10.1021/ct5001268
Geiger P, Dellago C, Macher M, Franchini C, Kresse G, Bernard J et al. Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014 May 22;118(20):10989-10997. doi: 10.1021/jp500324x
Setvin M, Hao X, Daniel B, Pavelec J, Novotny Z, Parkinson GS et al. Charge Trapping at the Step Edges of TiO2 Anatase (101). Angewandte Chemie (International Edition). 2014 Apr 25;53(18):4714-4716. doi: 10.1002/anie.201309796
Eckhardt C, Hummer K, Kresse G. Indirect-to-direct gap transition in strained and unstrained SnxGe1-x alloys. Physical Review B. 2014 Apr 9;89(16):165201. doi: 10.1103/PhysRevB.89.165201
Blonski P, Hafner J. Magnetic anisotropy of heteronuclear dimers in the gas phase and supported on graphene: relativistic density-functional calculations. Journal of Physics: Condensed Matter. 2014 Apr 9;26(14):146002. doi: 10.1088/0953-8984/26/14/146002
Krajci M, Hafner J. Selective semi-hydrogenation of acetylene: Atomistic scenario for reactions on the polar threefold surfaces of GaPd. Journal of Catalysis. 2014 Apr;312:232-248. doi: 10.1016/j.jcat.2014.02.001
Freysoldt C, Grabowski B, Hickel T, Neugebauer J, Kresse G, Janotti A et al. First-principles calculations for point defects in solids. Reviews of Modern Physics. 2014 Mar 28;86(1):253-305. 253. doi: 10.1103/RevModPhys.86.253
Sanchez-Barriga J, Varykhalov A, Braun J, Xu S-Y, Alidoust N, Kornilov O et al. Photoemission of Bi2Se3 with Circularly Polarized Light: Probe of Spin Polarization or Means for Spin Manipulation? Physical Review X. 2014 Mar 24;4(1):011046. doi: 10.1103/PhysRevX.4.011046
Setvin M, Franchini C, Hao X, Daniel B, Schmid MA, Kresse G et al. Small and Large Polarons in TiO2 Rutile and anatase. 2014 Mar 20.
Wang Z, Zhong Z, Hao X, Gerhold S, Stoeger B, Schmid M et al. Anisotropic two-dimensional electron gas at SrTiO3(110). Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2014 Mar 18;111(11):3933-3937. doi: 10.1073/pnas.1318304111
Wang Z, Zhong Z, Hao X, Gerhold S, Stöger B, Schmid MA et al. Anisotropic two-dimensional electron gas at SrTiO3(110) protected by its native overlayer. 2014 Mar 17.
Goeltl F, Jiang T, Bulo RF, Zheng Y, Albela B, Tuel A et al. Decoding the zeolite genome of SSZ-13. American Chemical Society. Abstracts of Papers (at the National Meeting). 2014 Mar 16;247.
Cordin M, Lechner BAJ, Duerrbeck S, Menzel A, Bertel E, Redinger J et al. Experimental observation of defect pair separation triggering phase transitions. Scientific Reports. 2014 Mar 12;4:4110. doi: 10.1038/srep04110
Grüneis A, Kresse G, Hinuma Y, Oba F. Ionization Potentials of Solids: The Importance of Vertex Corrections. Physical Review Letters. 2014 Mar 7;112(9):096401. doi: 10.1103/PhysRevLett.112.096401
Huang YL, Wruss E, Egger DA, Kera S, Ueno N, Saidi WA et al. Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy. Molecules. 2014 Mar;19(3):2969-2992. doi: 10.3390/molecules19032969
Macher M, Klimes J, Franchini C, Kresse G. The random phase approximation applied to ice. Journal of Chemical Physics. 2014 Feb 28;140(8):084502. doi: 10.1063/1.4865748
Zhang Y, Kresse G, Wolverton C. Nonlocal First-Principles Calculations in Cu-Au and Other Intermetallic Alloys. Physical Review Letters. 2014 Feb 20;112(7):075502. doi: 10.1103/PhysRevLett.112.075502
He J, Hummer K, Franchini C. Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS2, MoSe2, WS2, and WSe2. Physical Review B. 2014 Feb 10;89(7):075409. doi: 10.1103/PhysRevB.89.075409
Klimes J, Kresse G. Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation. Journal of Chemical Physics. 2014 Feb 7;140(5):054516. doi: 10.1063/1.4863502
Showing entries 281 - 300 out of 603