Publications

Showing entries 121 - 140 out of 622

2021


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

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 Sept 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 Sept 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 Sept 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 Sept 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

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

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

Muhammad Z, Liu P, Ahmad R, Asadabadi SJ, Franchini C, Ahmad I. Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(I1-xBrx)3 alloy. Physical Chemistry Chemical Physics. 2020 Jun 7;22(21):11943-11955. doi: 10.1039/d0cp00496k

Showing entries 121 - 140 out of 622