Publications
Showing entries 301 - 320 out of 666
2015
Lazar P, Bučko T, Hafner J. Negative thermal expansion of ScF3: Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble. Physical Review B. 2015 Dec 1;92(22):224302. 224302. doi: 10.1103/PhysRevB.92.224302
Molina-Sánchez A, Hummer K, Wirtz L. Vibrational and optical properties of MoS2: From monolayer to bulk. Surface Science Reports. 2015 Dec;70(4):554-586. doi: 10.1016/j.surfrep.2015.10.001
Galler A, Taranto C, Wallerberger M, Kaltak M, Kresse G, Sangiovanni G et al. Screened moments and absence of ferromagnetism in FeAl. Physical Review B. 2015 Nov 30;92(20):205132. doi: 10.1103/PhysRevB.92.205132
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 AP, 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 Sept 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 Sept 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 Sept 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 Sept;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 XQ 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
Showing entries 301 - 320 out of 666