Publications
Showing entries 161 - 180 out of 635
2020
Jinnouchi R, Karsai F, Kresse G. Making free-energy calculations routine: Combining first principles with machine learning. Physical Review B. 2020 Feb 18;101(6):060201. doi: 10.1103/PhysRevB.101.060201
Ryan PTP, Meier M, Jakub Z, Balajka J, Hulva J, Payne DJ et al. Probing structural changes upon carbon monoxide coordination to single metal adatoms. Journal of Chemical Physics. 2020 Feb 7;152(5):051102. doi: 10.1063/1.5137904
Bernardini F, Boeri L, Floris A, Franchini C, Profeta G, Sanna A. Special issue on novel superconducting and magnetic materials. Journal of Physics: Condensed Matter. 2020 Jan 23;32(4):040401. doi: 10.1088/1361-648X/ab4cbe
Liu P, Franchini C, Marsman M, Kresse G. Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO. Journal of Physics: Condensed Matter. 2020 Jan 1;32(1):015502. 015502. Epub 2019 Oct 11. doi: 10.1088/1361-648X/ab4150
Reticcioli M, Diebold U, Kresse G, Franchini C. Small Polarons in Transition Metal Oxides. In Handbook of Materials Modeling: Applications: Current and Emerging Materials, Second Edition. Springer International Publishing AG . 2020. p. 1035-1073 doi: 10.1007/978-3-319-44680-6_52
2019
Göltl F, Conrad S, Wolf P, Müller P, Love AM, Burt SP et al. UV–Vis and Photoluminescence Spectroscopy to Understand the Coordination of Cu Cations in the Zeolite SSZ-13. Chemistry of Materials. 2019 Dec 10;31(23):9582-9592. Epub 2019 Nov. doi: 10.1021/acs.chemmater.9b01439
Mewes JM, Smits OR, Kresse G, Schwerdtfeger P. Copernicium: A Relativistic Noble Liquid. Angewandte Chemie - International Edition. 2019 Dec 9;58(50):17964-17968. doi: 10.1002/anie.201906966
Ramberger B, Sukurma Z, Schäfer T, Kresse G. RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods. Journal of Chemical Physics. 2019 Dec;151(21):214106. 214106. doi: 10.1063/1.5128415
Belviso F, Claerbout VEP, Comas-Vives A, Dalal NS, Fan FR, Filippetti A et al. Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry. 2019 Nov 18;58(22):14939-14980. doi: 10.1021/acs.inorgchem.9b01785
Kruchinin SY. Non-Markovian pure dephasing in a dielectric excited by a few-cycle laser pulse. Physical Review A. 2019 Oct 29;100(4):043839. doi: 10.1103/PhysRevA.100.043839
Jia F, Kresse G, Franchini C, Liu P, Wang J, Stroppa A et al. Cubic and tetragonal perovskites from the random phase approximation. Physical Review Materials. 2019 Oct 2;3(10):103801. doi: 10.1103/PhysRevMaterials.3.103801
Jakub Z, Hulva J, Meier M, Bliem R, Kraushofer F, Setvin M et al. Local Structure and Coordination Define Adsorption in a Model Ir1/Fe3O4 Single-Atom Catalyst. Angewandte Chemie (International Edition). 2019 Sept 23;58(39):13961-13968. doi: 10.1002/anie.201907536
Khan SA, Rehman G, Ahmad I, Maqbool M, Franchini C, Amin B. Intriguing electronic and optical properties of M2CX2 (M = Mo, W; X = O, F) MXenes and their van der Waals heterostructures. Chemical Physics Letters. 2019 Sept 16;731:136614. doi: 10.1016/j.cplett.2019.136614
Michl J, Sega M, Dellago C. Phase stability of the ice XVII-based CO2 chiral hydrate from molecular dynamics simulations. Journal of Chemical Physics. 2019 Sept 14;151(10):104502. doi: 10.1063/1.5116540
Lahnsteiner J, Jinnouchi R, Bokdam M. Long-range order imposed by short-range interactions in methylammonium lead iodide: Comparing point-dipole models to machine-learning force fields. Physical Review B. 2019 Sept 12;100(9):094106. doi: 10.1103/PhysRevB.100.094106
Klimin SN, Tempere J, Devreese JT, He J, Franchini C, Kresse G. Superconductivity in SrTiO3: Dielectric Function Method for Non-Parabolic Bands. Journal of Superconductivity and Novel Magnetism. 2019 Sept 1;32(9):2739-2744. doi: 10.1007/s10948-019-5029-0
Dudarev SL, Liu P, Andersson DA, Stanek CR, Ozaki T, Franchini C. Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO2. Physical Review Materials. 2019 Aug 19;3(8):083802. doi: 10.1103/PhysRevMaterials.3.083802
Bourgund A, Lechner BAJ, Meier M, Franchini C, Parkinson GS, Heiz U et al. Influence of Local Defects on the Dynamics of O-H Bond Breaking and Formation on a Magnetite Surface. Journal of Physical Chemistry C. 2019 Aug 15;123(32):19742-19747. doi: 10.1021/acs.jpcc.9b05547
Ulreich M, Boatner LA, Sokolovic I, Reticcioli M, Stoeger B, Poelzleitner F et al. Defect chemistry of Eu dopants in NaI scintillators studied by atomically resolved force microscopy. Physical Review Materials. 2019 Jul 24;3(7):075004. doi: 10.1103/PhysRevMaterials.3.075004
Jinnouchi R, Karsai F, Kresse G. On-the-fly machine learning force field generation: Application to melting points. Physical Review B. 2019 Jul 17;100(1):014105. doi: 10.1103/PhysRevB.100.014105
Showing entries 161 - 180 out of 635