Publications
Showing entries 181 - 200 out of 628
2019
Brandenburg JG, Zen A, Fitzner M, Ramberger B, Kresse G, Tsatsoulis T et al. Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods. The Journal of Physical Chemistry Letters. 2019 Feb 7;10(3):358-368. doi: 10.1021/acs.jpclett.8b03679
Hampel A, Liu P, Franchini C, Ederer C. Energetics of the coupled electronic–structural transition in the rare-earth nickelates. npj Quantum Materials. 2019 Feb 6;4(1):5. doi: 10.1038/s41535-019-0145-4
Reticcioli M, Sokolovic I, Schmid M, Diebold U, Setvin M, Franchini C. Interplay between Adsorbates and Polarons: CO on Rutile TiO2(110). Physical Review Letters. 2019 Jan 9;122(1):016805. doi: 10.1103/PhysRevLett.122.016805
Reticcioli M, Diebold U, Kresse G, Franchini C. Small Polarons in Transition Metal Oxides. In Handbook of Materials Modeling. Springer. 2019 Epub 2018 Dec 26. doi: 10.1007/978-3-319-50257-1_52-1
Kruchinin SY, Krausz F, Yakovlev VS. Theoretical framework for classification and prediction of ultrafast and strong-field phenomena in solids. EPJ Web of Conferences. 2019;205:04013. doi: 10.1051/epjconf/201920504013
2018
Karsai F, Humer M, Espen FL, Peter B, Kresse G. Effects of electron-phonon coupling on absorption spectrum: K edge of hexagonal boron nitride. Physical Review B. 2018 Dec 26;98(23):235205. doi: 10.1103/PhysRevB.98.235205
Karsai F, Engel M, Kresse G, Flage-Larsen E. Electron-phonon coupling in semiconductors within the GW approximation. New Journal of Physics. 2018 Dec 14;20(12):123008. doi: 10.1088/1367-2630/aaf53f
Schüler M, Peil OE, Kraberger GJ, Pordzik R, Marsman M, Kresse G et al. Charge self-consistent many-body corrections using optimized projected localized orbitals. Journal of Physics: Condensed Matter. 2018 Nov 28;30(47):475901. doi: 10.1088/1361-648X/aae80a
Wieme J, Lejaeghere K, Kresse G, Van Speybroeck V. Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks. Nature Communications. 2018 Nov 21;9(1):4899. doi: 10.1038/s41467-018-07298-4
Dorner F, Sukurma Z, Dellago C, Kresse G. Melting Si: Beyond Density Functional Theory. Physical Review Letters. 2018 Nov 6;121(19):195701. doi: 10.1103/PhysRevLett.121.195701
Grumet M, Liu P, Kaltak M, Klimes J, Kresse G. Beyond the quasiparticle approximation: Fully self-consistent GW calculations. Physical Review B. 2018 Oct 29;98(15):155143. doi: 10.1103/PhysRevB.98.155143
Holzer C, Gui X, Harding ME, Kresse G, Helgaker T, Klopper W. Bethe-Salpeter correlation energies of atoms and molecules. Journal of Chemical Physics. 2018 Oct 14;149(14):144106. doi: 10.1063/1.5047030
Schaefer T, Fan Z, Grünwald M, Kresse G. Ab initio phase diagram of PbSe crystals calculated with the random phase approximation. Physical Review B. 2018 Oct 3;98(14):144103. doi: 10.1103/PhysRevB.98.144103
Smolyanyuk A, Franchini C, Boeri L. Ab initio study of ABiO(3) (A = Ba, Sr, Ca) under high pressure. Physical Review B. 2018 Sept 27;98(11):115158. doi: 10.1103/PhysRevB.98.115158
Khmelevskyi S, Kresse G, Mohn P. Correlated excited states in the narrow band gap semiconductor FeSi and antiferromagnetic screening of local spin moments. Physical Review B. 2018 Sept 20;98(12):125205. doi: 10.1103/PhysRevB.98.125205
Riva M, Kubicek M, Hao X, Franceschi G, Gerhold S, Schmid M et al. Influence of surface atomic structure demonstrated on oxygen incorporation mechanism at a model perovskite oxide. Nature Communications. 2018 Sept 13;9(1):3710. doi: 10.1038/s41467-018-05685-5
Kim B, Liu P, Tomczak JM, Franchini C. Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites. Physical Review B. 2018 Aug 16;98(7):075130. doi: 10.1103/PhysRevB.98.075130
Liu P, Kim B, Chen XQ, Sarma DD, Kresse G, Franchini C. Relativistic GW +BSE study of the optical properties of Ruddlesden-Popper iridates. Physical Review Materials. 2018 Jul 31;2(7):075003. doi: 10.1103/PhysRevMaterials.2.075003
Reticcioli M, Setvin M, Schmid M, Diebold U, Franchini C. Formation and dynamics of small polarons on the rutile TiO2(110) surface. Physical Review B. 2018 Jul 20;98(4):045306. doi: 10.1103/PhysRevB.98.045306
Lahnsteiner J, Kresse G, Heinen J, Bokdam M. Finite-temperature structure of the MAPbI(3) perovskite: Comparing density functional approximations and force fields to experiment. Physical Review Materials. 2018 Jul 16;2(7):073604. doi: 10.1103/PhysRevMaterials.2.073604
Showing entries 181 - 200 out of 628