Publications
Showing entries 341 - 360 out of 632
2013
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
Benco L. Compensation effect. A DFT study of the activation of N2O over M-CHA (M = Fe2+, Co2+, RuO2+, RuO+). Journal of Catalysis. 2013;298:122-129. doi: 10.1016/j.jcat.2012.11.002
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
Göltl F, Hafner J. Modelling the adsorption of alkanes in protonated chabazite - The impact of finite temperature effects. Microporous and Mesoporous Materials. 2013;166:176-184. doi: 10.1016/j.micromeso.2012.04.052
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
Krajci M, Hafner J. Structure and chemical reactivity of the polar three-fold surfaces of GaPd: A density-functional study. Journal of Chemical Physics. 2013;138(12):124703. doi: 10.1063/1.4795435
Krajci M, Hafner J. Surfaces of intermetallic compounds: An ab initio DFT study for B20-type AlPd. Physical Review B. 2013;87(3):035436. doi: 10.1103/PhysRevB.87.035436
Carrasco J, Klimes J, Michaelides A. The role of van der Waals forces in water adsorption on metals. Journal of Chemical Physics. 2013;138(2):024708. doi: 10.1063/1.4773901
Showing entries 341 - 360 out of 632