Publications
Showing entries 321 - 340 out of 630
2014
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
Hao XF, Stroppa A, Barone P, Filippetti A, Franchini C, Picozzi S. Structural and ferroelectric transitions in magnetic nickelate PbNiO3. New Journal of Physics. 2014 Jan 30;16:015030. doi: 10.1088/1367-2630/16/1/015030
He J, Franchini C. Structural determination and electronic properties of the 4d perovskite SrPdO3. Physical Review B. 2014 Jan 6;89(4):045104. doi: 10.1103/PhysRevB.89.045104
Lamers M, Hintzsche LE, Butler KT, Vullum PE, Fang C, Marsman M et al. The interface of a-SiNx:H and Si: Linking the nano-scale structure to passivation quality. Solar Energy Materials & Solar Cells. 2014 Jan;120(PART A):311-316. doi: 10.1016/j.solmat.2013.04.026
Oberkalmsteiner N, Cordin M, Duerrbeck S, Bertel E, Redinger J, Franchini C. Degenerate Phases of Iodine on Pt(110) at Half-Monolayer Coverage. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014;118(51):29919-29927. doi: 10.1021/jp509687b
Lazar P, Granatier J, Klimes J, Hobza P, Otyepka M. The nature of bonding and electronic properties of graphene and benzene with iridium adatoms. Physical Chemistry Chemical Physics. 2014;16(38):20818-20827. doi: 10.1039/c4cp02608j
2013
Sun Y, Zhong Z, Shirakawa T, Franchini C, Li D, Li Y et al. Rocksalt SnS and SnSe: Native topological crystalline insulators. Physical Review B. 2013 Dec 19;88(23):235122. doi: 10.1103/PhysRevB.88.235122
Wang Z, Hao X, Gerhold S, Novotny Z, Franchini C, McDermott E et al. Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO3(110)-(4 × 1). The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2013 Nov 25;117(49):26060-26069. doi: 10.1021/jp407889h
Hintzsche LE, Fang CM, Marsman M, Jordan G, Lamers MWPE, Weeber AW et al. Defects and defect healing in amorphous Si3N4-xHy: An ab initio density functional theory study. Physical Review B. 2013 Oct 29;88(15):155204. doi: 10.1103/PhysRevB.88.155204
Santra B, Klimes J, Tkatchenko A, Alfe D, Slater B, Michaelides A et al. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. Journal of Chemical Physics. 2013 Oct 21;139(15):154702. doi: 10.1063/1.4824481
Flage-Larsen E, Lovvik OM, Fang CM, Kresse G. beta-Si3N4(0001)/Si(111) interface: Phosphorus defects, valence band offsets, and their role of passivating the interface states. Physical Review B. 2013 Oct 18;88(16):165310. doi: 10.1103/PhysRevB.88.165310
Taranto C, Kaltak M, Parragh N, Sangiovanni G, Kresse G, Toschi A et al. Comparing quasiparticle GW plus DMFT and LDA plus DMFT for the test bed material SrVO3. Physical Review B. 2013 Oct 11;88(16):165119. doi: 10.1103/PhysRevB.88.165119
Bucko T, Lebegue S, Hafner J, Angyan JG. Improved Density Dependent Correction for the Description of London Dispersion Forces. Journal of Chemical Theory and Computation. 2013 Oct;9(10):4293-4299. doi: 10.1021/ct400694h
Pedersen UR, Hummel F, Kresse G, Kahl G, Dellago C. Computing Gibbs free energy differences by interface pinning. Physical Review B. 2013 Sept 3;88(9):094101. doi: 10.1103/PhysRevB.88.094101
Showing entries 321 - 340 out of 630