Publications

Showing entries 101 - 120 out of 277

2014

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
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
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.
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.
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
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
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
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

2013

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
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
Pedersen UR, Hummel F, Kresse G, Kahl G, Dellago C. Computing Gibbs free energy differences by interface pinning. Physical Review B. 2013 Sep 3;88(9):094101. doi: 10.1103/PhysRevB.88.094101
Vasconcelos F, de Wijs GA, Havenith RWA, Marsman M, Kresse G. Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods. Journal of Chemical Physics. 2013 Jul 7;139(1):014109. doi: 10.1063/1.4810799
Schimka L, Gaudoin R, Klimes J, Marsman M, Kresse G. Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results. Physical Review B. 2013 Jun 13;87(21):214102. doi: 10.1103/PhysRevB.87.214102
Janotti A, Franchini C, Varley JB, Kresse G, Van de Walle CG. Dual behavior of excess electrons in rutile TiO2. Physica Status Solidi. Rapid Research Letters. 2013 Mar 1;7(3):199-203. doi: 10.1002/pssr.201206464
Shainer G, Lui P, Hilgeman M, Layton J, Stevens C, Stemple W et al. Maximizing application performance in a multi-core, NUMA-aware compute cluster by multi-level tuning. In Supercomputing - 28th International Supercomputing Conference, ISC 2013, Proceedings. Vol. 7905. 2013. p. 226-238. (Lecture Notes in Computer Science, Vol. 7905). doi: 10.1007/978-3-642-38750-0_17
Wahl R, Lauritsen JV, Besenbacher F, Kresse G. Stabilization mechanism for the polar ZnO(000(1)over-bar)-O surface. Physical Review B. 2013;87(8):085313. doi: 10.1103/PhysRevB.87.085313
Showing entries 101 - 120 out of 277