Publications
Showing entries 301 - 320 out of 603
2014
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 Sep 3;88(9):094101. doi: 10.1103/PhysRevB.88.094101
Grüneis A, Shepherd JJ, Alavi A, Tew DP, Booth GH. Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions. Journal of Chemical Physics. 2013 Aug 28;139(8):084112. doi: 10.1063/1.4818753
Szasz K, Hornos T, Marsman M, Gali A. Hyperfine coupling of point defects in semiconductors by hybrid density functional calculations: The role of core spin polarization. Physical Review B. 2013 Aug 7;88(7):075202. doi: 10.1103/PhysRevB.88.075202
Göltl F, Bulo RE, Hafner J, Sautet P. What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases? The Journal of Physical Chemistry Letters. 2013 Jul 18;4(14):2244-2249. doi: 10.1021/jz400817c
Molina-Sanchez A, Sangalli D, Hummer K, Marini A, Wirtz L. Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2. Physical Review B. 2013 Jul 8;88(4):045412. doi: 10.1103/PhysRevB.88.045412
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
Shepherd JJ, Grüneis A. Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories. Physical Review Letters. 2013 May 29;110(22):226401. doi: 10.1103/PhysRevLett.110.226401
Showing entries 301 - 320 out of 603