Publications
Showing entries 101 - 120 out of 603
2021
Ramberger B, Kresse G. New insights into the 1D carbon chain through the RPA. Physical Chemistry Chemical Physics. 2021 Mar 7;23(9):5254-5260. doi: 10.1039/d0cp06607a
Liu P, Franchini C. Advanced First-Principle Modeling of RelativisticRuddlesden—Popper Strontium Iridates. Applied Sciences (Switzerland). 2021 Mar 2;11(6):2527. doi: 10.3390/app11062527
Fiore Mosca D, Pourovskii LV, Kim BH, Liu P, Sanna S, Boscherini F et al. Interplay between multipolar spin interactions, Jahn-Teller effect, and electronic correlation in a Jeff= 3/2 insulator. Physical Review B. 2021 Mar 1;103(10):104401. doi: 10.1103/PhysRevB.103.104401
Grüninger H, Bokdam M, Leupold N, Tinnemans P, Moos R, De Wijs GA et al. Microscopic (Dis)order and Dynamics of Cations in Mixed FA/MA Lead Halide Perovskites. Journal of Physical Chemistry C. 2021 Jan 28;125(3):1742-1753. doi: 10.1021/acs.jpcc.0c10042
Hulva J, Meier M, Bliem R, Jakub Z, Kraushofer F, Schmid M et al. Unraveling CO adsorption on model single-atom catalysts. Science. 2021 Jan 22;371(6527):375-379. doi: 10.1126/science.abe5757
Ellinger F, Franchini C, Bellini V. Magnetic 3d adatoms on free-standing and Ni(111)-supported graphene. Physical Review Materials. 2021 Jan 12;5(1):014406. doi: 10.1103/PhysRevMaterials.5.014406
Minkowski M, Hummer K, Dellago C. Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations. Journal of Physics: Condensed Matter. 2021 Jan 6;33(1):015901. doi: 10.1088/1361-648X/abb740
Schäfer T, Libisch F, Kresse G, Grüneis A. Local embedding of coupled cluster theory into the random phase approximation using plane waves. Journal of Chemical Physics. 2021 Jan 6;154(1):011101. doi: 10.1063/5.0036363
2020
Bragato M, von Rudorff GF, von Lilienfeld OA. Data enhanced Hammett-equation: reaction barriers in chemical space. Chemical Science. 2020 Nov 21;11(43):11859-11868. doi: 10.1039/d0sc04235h
Springer D, Kim B, Liu P, Khmelevskyi S, Adler S, Capone M et al. Osmates on the Verge of a Hund's-Mott Transition: The Different Fates of NaOsO3 and LiOsO3. Physical Review Letters. 2020 Oct 16;125(16):166402. doi: 10.1103/PhysRevLett.125.166402
von Lilienfeld OA, Burke K. Retrospective on a decade of machine learning for chemical discovery. Nature Communications. 2020 Sep 29;11(1):4895. doi: 10.1038/s41467-020-18556-9
Sereika R, Liu P, Kim B, Kim S, Zhang J, Chen B et al. Aberrant electronic and structural alterations in pressure tuned perovskite NaOsO3. npj Quantum Materials. 2020 Sep 16;5(1):66. doi: 10.1038/s41535-020-00269-3
Förste J, Tepliakov NV, Kruchinin SY, Lindlau J, Funk V, Förg M et al. Exciton g-factors in monolayer and bilayer WSe2 from experiment and theory. Nature Communications. 2020 Sep 10;11(1):4539. doi: 10.1038/s41467-020-18019-1
Jinnouchi R, Miwa K, Karsai F, Kresse G, Asahi R. On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations. Journal of Physical Chemistry Letters. 2020 Sep 3;11(17):6946-6955. doi: 10.1021/acs.jpclett.0c01061
Zagler G, Reticcioli M, Mangler C, Scheinecker D, Franchini C, Kotakoski J. CuAu, a hexagonal two-dimensional metal. 2D Materials. 2020 Aug 10;7(4):045017. doi: 10.1088/2053-1583/ab9c39
Tal A, Liu P, Kresse G, Pasquarello A. Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals. Physical Review Research. 2020 Jul 20;2(3):032019. doi: 10.1103/PhysRevResearch.2.032019
Kesavan JK, Fiore Mosca D, Sanna S, Borgatti F, Schuck G, Tran PM et al. Doping Evolution of the Local Electronic and Structural Properties of the Double Perovskite Ba2Na1-xCaxOsO6. Journal of Physical Chemistry C. 2020 Jul 8;124(30):16577-16585. doi: 10.1021/acs.jpcc.0c04807
Sokolović I, Reticcioli M, Čalkovský M, Wagner M, Schmid M, Franchini C et al. Resolving the adsorption of molecular O2 on the rutile TiO2(110) surface by noncontact atomic force microscopy. Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2020 Jun 30;117(26):14827-14837. doi: 10.1073/pnas.1922452117
Jinnouchi R, Karsai F, Verdi C, Asahi R, Kresse G. Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials. Journal of Chemical Physics. 2020 Jun 21;152(23):234102. doi: 10.1063/5.0009491
Kim B, Khmelevskyi S, Franchini C, Mazin II, Kim K. SrRuO3-SrTiO3 heterostructure as a possible platform for studying unconventional superconductivity in Sr2RuO4. Physical Review B. 2020 Jun 8;101(22):220502. doi: 10.1103/PhysRevB.101.220502
Showing entries 101 - 120 out of 603