Publications
Showing entries 161 - 180 out of 655
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
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
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
Kaltak M, Kresse G. Minimax isometry method: A compressive sensing approach for Matsubara summation in many-body perturbation theory. Physical Review B. 2020 May 26;101(20):205145. doi: 10.1103/PhysRevB.101.205145
Engel M, Marsman M, Franchini C, Kresse G. Electron-phonon interactions using the projector augmented-wave method and Wannier functions. Physical Review B. 2020 May 1;101(18):184302. doi: 10.1103/PhysRevB.101.184302
Liu P, He J, Kim B, Khmelevskyi S, Toschi A, Kresse G et al. Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO3 and NaOsO3. Physical Review Materials. 2020 Apr 15;4(4):045001. doi: 10.1103/PhysRevMaterials.4.045001
Riemelmoser S, Kaltak M, Kresse G. Plane wave basis set correction methods for RPA correlation energies. Journal of Chemical Physics. 2020 Apr 7;152(13):134103. doi: 10.1063/5.0002246
Husanu MA, Vistoli L, Verdi C, Sander A, Garcia V, Rault J et al. Electron-polaron dichotomy of charge carriers in perovskite oxides. Communications Physics. 2020 Apr 2;3(1):62. doi: 10.1038/s42005-020-0330-6
Fuchs M, Liu P, Schwemmer T, Sangiovanni G, Thomale R, Franchini C et al. Kagome metal-organic frameworks as a platform for strongly correlated electrons. Journal of Physics: Materials. 2020 Apr;3(2):025001. doi: 10.1088/2515-7639/ab713b
Klimin S, Tempere J, Devreese JT, Franchini C, Kresse G. Optical Response of an Interacting Polaron Gas in Strongly Polar Crystals. Applied Sciences. 2020 Mar;10(6):2059. doi: 10.3390/app10062059
Showing entries 161 - 180 out of 655