Publications
Showing entries 301 - 320 out of 639
2014
Hinuma Y, Grüneis A, Kresse G, Oba F. Band alignment of semiconductors from density-functional theory and many-body perturbation theory. Physical Review B. 2014 Oct 3;90(15):155405. doi: 10.1103/PhysRevB.90.155405
Setvin M, Franchini C, Hao X, Daniel B, Schmid MA, Kresse G et al. Small and Large Polarons in TiO2 Rutile and anatase. 2014 Sept 1.
Ibrahim IAM, Lenčéš Z, Benco L, Hrabalová M, Šajgalík P. Cerium-doped LaSi3N5: Computed electronic structure and band gaps. Journal of the European Ceramic Society / European Ceramic Society. Journal. 2014 Sept;34(11):2705-2712. doi: 10.1016/j.jeurceramsoc.2013.12.054
Wang Z, Hao X, Gerhold S, Mares P, Wagner M, Bliem R et al. Stabilizing Single Ni Adatoms on a Two-Dimensional Porous Titania Overlayer at the SrTiO3(110) Surface. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014 Aug 28;118(34):19904-19909. doi: 10.1021/jp506234r
Kaltak M, Klimes J, Kresse G. Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si. Physical Review B. 2014 Aug 25;90(5):054115. doi: 10.1103/PhysRevB.90.054115
Setvin M, Franchini C, Hao X, Schmid M, Janotti A, Kaltak M et al. Direct View at Excess Electrons in TiO2 Rutile and Anatase. Physical Review Letters. 2014 Aug 18;113(8):086402. doi: 10.1103/PhysRevLett.113.086402
Klimes J, Kaltak M, Kresse G. Predictive GW calculations using plane waves and pseudopotentials. Physical Review B. 2014 Aug 14;90(7):075125. doi: 10.1103/PhysRevB.90.075125
Santra B, Klimes J, Tkatchenko A, Alfe D, Slater B, Michaelides A et al. Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures. American Chemical Society. Abstracts of Papers (at the National Meeting). 2014 Aug 10;248:199-COMP.
Goeltl F, Bulo RE, Meunier F, Albela B, Bonneviot L, Tuel A et al. Towards the zeolite genome: Understanding the chemical activity of Cu-SSZ-13 in deNO(x)-SCR. American Chemical Society. Abstracts of Papers (at the National Meeting). 2014 Aug 10;248:316-CATL.
Ibrahim IAM, Lenčéš Z, Benco L, Hrabalová M, Šajgalík P. Sm-Doped LaSi3N5: Synthesis, Computed Electronic Structure, and Band Gaps. American Ceramic Society. Journal. 2014 Aug;97(8):2546-2551. doi: 10.1111/jace.12968
Reith D, Podloucky R, Marsman M, Bedolla-Velazquez PO, Mohn P. Magnetic structure map for face-centered tetragonal iron: Appearance of a collinear spin structure. Physical Review B. 2014 Jul 28;90(1):014432. doi: 10.1103/PhysRevB.90.014432
Wang Z, Hao X, Gerhold S, Schmid M, Franchini C, Diebold U. Vacancy clusters at domain boundaries and band bending at the SrTiO3(110) surface. Physical Review B. 2014 Jul 23;90(3):035436. doi: 10.1103/PhysRevB.90.035436
He J, Franchini C. Erratum: Screened hybrid functional applied to 3d0→3d8 transition-metal perovskites LaM O3 (M=Sc-Cu): Influence of the exchange mixing parameter on the structural, electronic, and magnetic properties (Physical Review B - Condensed Matter and Materials Physics (2012) 86 (235117)). Physical Review B. 2014 Jul 22;90(3):039907. doi: 10.1103/PhysRevB.90.039907
Bucko T, Lebegue S, Angyan JG, Hafner J. Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning. Journal of Chemical Physics. 2014 Jul 21;141(3):034114. doi: 10.1063/1.4890003
Blonski P, Hafner J. Cu(111) supported graphene as a substrate for magnetic dimers with a large magnetic anisotropy: relativistic density-functional calculations. Journal of Physics: Condensed Matter. 2014 Jun 25;26(25):256001. doi: 10.1088/0953-8984/26/25/256001
Franchini C. Hybrid functionals applied to perovskites. Journal of Physics: Condensed Matter. 2014 Jun 25;26(25):253202. doi: 10.1088/0953-8984/26/25/253202
Krajci M, Hafner J. Semihydrogenation of Acetylene on the (010) Surface of GaPd2: Ga Enrichment Improves Selectivity. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014 Jun 12;118(23):12285-12301. doi: 10.1021/jp5025075
Kaltak M, Klimes J, Kresse G. Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations. Journal of Chemical Theory and Computation. 2014 Jun 10;10(6):2498-2507. doi: 10.1021/ct5001268
Geiger P, Dellago C, Macher M, Franchini C, Kresse G, Bernard J et al. Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014 May 22;118(20):10989-10997. doi: 10.1021/jp500324x
Setvin M, Hao X, Daniel B, Pavelec J, Novotny Z, Parkinson GS et al. Charge Trapping at the Step Edges of TiO2 Anatase (101). Angewandte Chemie (International Edition). 2014 Apr 25;53(18):4714-4716. doi: 10.1002/anie.201309796
Showing entries 301 - 320 out of 639