Publications
Showing entries 241 - 260 out of 603
2015
Hummel F, Kresse G, Dyre JC, Pedersen UR. Hidden scale invariance of metals. Physical Review B. 2015 Nov 23;92(17):174116. doi: 10.1103/PhysRevB.92.174116
Miao M, Wang X, Brgoch J, Spera F, Jackson MG, Kresse G et al. Anionic Chemistry of Noble Gases: Formation of Mg-NG (NG = Xe, Kr, Ar) Compounds under Pressure. Journal of the American Chemical Society. 2015 Nov 11;137(44):14122-14128. doi: 10.1021/jacs.5b08162
Ibrahim IAM, Lenčéš Z, Benco L, Šajgalík P. Ab initio study of the electronic structure and band gaps of Eu-doped LaSi3N5 phosphors: A role of oxygen atom. Journal of the European Ceramic Society / European Ceramic Society. Journal. 2015 Oct;35(12):3249-3253. doi: 10.1016/j.jeurceramsoc.2015.02.028
Krajci M, Tsai A-P, Hafner J. Understanding the selectivity of methanol steam reforming on the (111) surfaces of NiZn, PdZn and PtZn: Insights from DFT. Journal of Catalysis. 2015 Oct;330:6-18. 11801. doi: 10.1016/j.jcat.2015.06.020
Grüneis A. A coupled cluster and Møller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal. Journal of Chemical Physics. 2015 Sep 14;143(10):102817. doi: 10.1063/1.4928645
Michaelides A, Martinez TJ, Alavi A, Kresse G, Manby FR. Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces. Journal of Chemical Physics. 2015 Sep 14;143(10):102601. doi: 10.1063/1.4930182
Klimes J, Kaltak M, Maggio E, Kresse G. Singles correlation energy contributions in solids. Journal of Chemical Physics. 2015 Sep 14;143(10):102816. doi: 10.1063/1.4929346
Bucko T, Hafner J. The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites. Journal of Catalysis. 2015 Sep;329:32-48. doi: 10.1016/j.jcat.2015.04.015
Oroszlany L, Deak A, Simon E, Khmelevskyi S, Szunyogh L. Magnetism of Gadolinium: A First-Principles Perspective. Physical Review Letters. 2015 Aug 26;115(9):096402. doi: 10.1103/PhysRevLett.115.096402
Liu P, Khmelevskyi S, Kim B, Marsman M, Li D, Chen X-Q et al. Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT. Physical Review B. 2015 Aug 19;92(5):054428. doi: 10.1103/PhysRevB.92.054428
Grüneis A. Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO. Physical Review Letters. 2015 Aug 6;115(6):066402. doi: 10.1103/PhysRevLett.115.066402
Ibrahim IAM, Lences Z, Sajgalik P, Benco L. Electronic structure and energy level schemes of RE3+: LaSi3N5 and RE2+:LaSi3N5-xOx phosphors (RE=Ce, Pr, ND, Pm, Sm, Eu) from first principles. Journal of Luminescence. 2015 Aug;164:131-137. doi: 10.1016/j.jlumin.2015.03.035
Sander T, Maggio E, Kresse G. Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization. Physical Review B. 2015 Jul 20;92(4):045209. doi: 10.1103/PhysRevB.92.045209
Hintzsche LE, Fang CM, Marsman M, Lamers MWPE, Weeber AW, Kresse G. Formation of a Positive Fixed Charge at c-Si(111)/a-Si3N3.5: H Interfaces. Physical Review Applied. 2015 Jun 11;3(6):064005. doi: 10.1103/PhysRevApplied.3.064005
Liu Y, Oganov AR, Wang S, Zhu Q, Dong X, Kresse G. Prediction of new thermodynamically stable aluminum oxides. Scientific Reports. 2015 Apr 1;5:9518. doi: 10.1038/srep09518
Starke R, Schober GAH. Functional approach to electrodynamics of media. Photonics and nanostructures-Fundamentals and Applications. 2015 Apr;14:1-34. 497. doi: 10.1016/j.photonics.2015.02.001
Hao X, Xu Y, Franchini C, Gao F. Covalent effects in magnetic ferroelectrics MnMO3 (M = Ti, Sn). Physica Status Solidi. B: Basic Research. 2015 Mar;252(3):626-634. doi: 10.1002/pssb.201451476
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
Showing entries 241 - 260 out of 603