Publications
Showing entries 341 - 360 out of 639
2014
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
Xu Y, Hao X, Franchini C, Gao F. Structural, Electronic, and Ferroelectric Properties of Compressed CdPbO3 Polymorphs. Inorganic Chemistry. 2013 Jan 21;52(2):1032-1039. doi: 10.1021/ic302298s
Krajčí M, Hafner J. Catalytic Properties of Five-Fold Surfaces of Quasicrystal Approximants. In Schmid S, Withers RL, Lifshitz R, editors, Aperiodic Crystals. Springer Netherlands. 2013. p. 269-274 doi: 10.1007/978-94-007-6431-6_36
Showing entries 341 - 360 out of 639