Publications
Showing entries 321 - 340 out of 621
2014
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
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
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
Sklenak S, Andrikopoulos PC, Whittleton SR, Jirglova H, Sazama P, Benco L et al. Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2013 Feb 28;117(8):3958-3968. doi: 10.1021/jp310236d
Showing entries 321 - 340 out of 621