Publications
Showing entries 381 - 400 out of 667
2013
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
Bucko T, Lebegue S, Hafner J, Angyan JG. Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids. Physical Review B. 2013;87(6):064110. doi: 10.1103/PhysRevB.87.064110
Booth GH, Grüneis A, Kresse G, Alavi A. Towards an exact description of electronic wavefunctions in real solids. Nature. 2013;493:365-370. doi: 10.1038/nature11770
2012
He J, Franchini C. Screened hybrid functional applied to 3d(0)-> 3d(8) transition-metal perovskites LaMO3 (M = Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties. Physical Review B. 2012 Dec 13;86(23):235117. doi: 10.1103/PhysRevB.86.235117
Hao X, Stroppa A, Picozzi S, Filippetti A, Franchini C. Exceptionally large room-temperature ferroelectric polarization in the PbNiO3 multiferroic nickelate: First-principles study. Physical Review B. 2012 Jul 30;86(1):014116. doi: 10.1103/PhysRevB.86.014116
Niu H, Wang J, Chen XQ, Li D, Li Y, Lazar P et al. Structure, bonding, and possible superhardness of CrB4. Physical Review B. 2012 Apr 25;85(14):144116. doi: 10.1103/PhysRevB.85.144116
Showing entries 381 - 400 out of 667