Publications
Showing entries 281 - 300 out of 639
2015
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
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
Showing entries 281 - 300 out of 639