Publications
Showing entries 321 - 340 out of 666
2015
Amann P, Cordin M, Goetsch T, Menzel A, Bertel E, Redinger J et al. Halogen Phases on Pd(110): Compression Structures, Domain Walls, and Corrosion. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2015 Feb 19;119(7):3613-3623. doi: 10.1021/jp512268u
Hao X, Wang Z, Schmid M, Diebold U, Franchini C. Coexistence of trapped and free excess electrons in SrTiO3. Physical Review B. 2015 Feb 12;91(8):085204. doi: 10.1103/PhysRevB.91.085204
Blonski P, Hafner J. On the interplay between geometrical structure and magnetic anisotropy: a relativistic density-functional study of mixed Pt-Co and Pt-Fe trimers and tetramers in the gas-phase and supported on graphene. Journal of Physics: Condensed Matter. 2015 Feb 4;27(4):046002. doi: 10.1088/0953-8984/27/4/046002
Pedersen UR, Hummel F, Dellago C. Computing the crystal growth rate by the interface pinning method. Journal of Chemical Physics. 2015 Jan 28;142(4):044104. Epub 2015 Jan 22. doi: 10.1063/1.4905955
Fang C, Li WF, Koster RS, Klimes J, van Blaaderen A, van Huis MA. The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations. Physical Chemistry Chemical Physics. 2015;17(1):365-375. Epub 2014 Oct 31. doi: 10.1039/c4cp04202f
2014
Stroppa A, Di Sante D, Barone P, Bokdam M, Kresse G, Franchini C et al. Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites. Nature Communications. 2014 Dec 23;5:5900. doi: 10.1038/ncomms6900
Hafner J, Krajčí M. Surfaces of Complex Intermetallic Compounds: Insights from Density Functional Calculations. Accounts of Chemical Research. 2014 Nov 18;47(11):3378–3384. Epub 2014 Apr 17. doi: 10.1021/ar500043z
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
Showing entries 321 - 340 out of 666