Publications
Showing entries 41 - 60 out of 609
2023
Verdi C, Ranalli L, Franchini C, Kresse G. Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory. Physical Review Materials. 2023 Mar;7(3):L030801. doi: 10.48550/arXiv.2211.09616, 10.1103/PhysRevMaterials.7.L030801
Liu P, Wang J, Avargues N, Verdi C, Singraber A, Karsai F et al. Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111). Physical Review Letters. 2023 Feb 17;130(7):078001. doi: 10.1103/PhysRevLett.130.078001
Corrias M, Papa L, Sokolović I, Birschitzky V, Gorfer A, Setvín M et al. Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images. Machine Learning: Science and Technology. 2023 Feb 8;4(1):015015. doi: 10.1088/2632-2153/acb5e0
Kim B, Khmelevskyi S, Franchini C, Mazin II. Suppressed Fluctuations as the Origin of the Static Magnetic Order in Strained Sr2RuO4. Physical Review Letters. 2023 Jan 13;130(2):026702. doi: 10.1103/PhysRevLett.130.026702
Di Sante D, Kim B, Hanke W, Wehling T, Franchini C, Thomale R et al. Electronic correlations and universal long-range scaling in kagome metals. Physical Review Research. 2023 Jan;5(1):L012008. doi: 10.1103/PhysRevResearch.5.L012008
Vörös D, Angeletti A, Franchini C, Mai S, González L. Adsorption of 4-(N,N-Dimethylamino)-4′-nitrostilbene on an Amorphous Silica Glass Surface. Journal of Physical Chemistry C. 2023. doi: 10.1021/acs.jpcc.3c05552
2022
Heinen S, von Rudorff GF, von Lilienfeld OA. Transition state search and geometry relaxation throughout chemical compound space with quantum machine learning. Journal of Chemical Physics. 2022 Dec 14;157(22):221102. doi: 10.1063/5.0112856
Humer M, Harding ME, Schlipf M, Taheridehkordi A, Sukurma Z, Klopper W et al. Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods. Journal of Chemical Physics. 2022 Nov 21;157(19):194113. doi: 10.1063/5.0124019
Mazouin B, Schöpfer AA, von Lilienfeld OA. Selected machine learning of HOMO-LUMO gaps with improved data-efficiency. Materials Advances. 2022 Nov 21;3(22):8306-8316. Epub 2022 Sep 20. doi: 10.1039/d2ma00742h
Sombut P, Puntscher L, Atzmueller M, Jakub Z, Reticcioli M, Meier M et al. Correction: Role of Polarons in Single-Atom Catalysts: Case Study of Me
1 [Au
1, Pt
1, and Rh
1] on TiO
2(110) (Topics in Catalysis, (2022), 65, 17-18, (1620-1630), 10.1007/s11244-022-01651-0). Topics in Catalysis. 2022 Nov;65(17-18):1631-1631. Epub 2022 Jul 25. doi: 10.1007/s11244-022-01681-8
Sombut P, Puntscher L, Atzmueller M, Jakub Z, Reticcioli M, Meier M et al. Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110). Topics in Catalysis. 2022 Nov;65(17-18):1620–1630. Epub 2022 Jun 27. doi: 10.1007/s11244-022-01651-0
Krug SL, von Rudorff GF, von Lilienfeld OA. Relative energies without electronic perturbations via alchemical integral transform. Journal of Chemical Physics. 2022 Oct 28;157(16):164109. Epub 2022 Oct 26. doi: 10.1063/5.0111511
Unzog M, Tal A, Kresse G. X-ray absorption using the projector augmented-wave method and the Bethe-Salpeter equation. Physical Review B. 2022 Oct 18;106(15):155133. doi: 10.1103/PhysRevB.106.155133
Krenn M, Ai Q, Barthel S, Carson N, Frei A, Frey NC et al. SELFIES and the future of molecular string representations. Patterns. 2022 Oct 14;3(10):100588. doi: 10.1016/j.patter.2022.100588
Garmroudi F, Parzer M, Riss A, Beyer S, Khmelevskyi S, Mori T et al. Large thermoelectric power factors by opening the band gap in semimetallic Heusler alloys. Materials Today Physics. 2022 Oct;27:100742. doi: 10.1016/j.mtphys.2022.100742
Di Sante D, Medvidović M, Toschi A, Sangiovanni G, Franchini C, Sengupta AM et al. Deep Learning the Functional Renormalization Group. Physical Review Letters. 2022 Sep 21;129(13):136402. doi: 10.1103/PhysRevLett.129.136402
Tröster A, Verdi C, Dellago C, Rychetsky I, Kresse G, Schranz W. Hard antiphase domain boundaries in strontium titanate unravelled using machine-learned force fields. Physical Review Materials. 2022 Sep 16;6(9):094408. doi: 10.1103/PhysRevMaterials.6.094408
Engel M, Miranda H, Chaput L, Togo A, Verdi C, Marsman M et al. Zero-point renormalization of the band gap of semiconductors and insulators using the projector augmented wave method. Physical Review B. 2022 Sep 1;106(9):094316. doi: 10.1103/PhysRevB.106.094316, 10.48550/arXiv.2205.04265
Wang Z, Reticcioli M, Jakub Z, Sokolović I, Meier M, Boatner LA et al. Surface chemistry on a polarizable surface: Coupling of CO with KTaO3(001). Science Advances. 2022 Aug 19;8(33):eabq1433. doi: 10.1126/sciadv.abq1433
Khan D, Duarte LJ, Popelier PLA. An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect. Molecules. 2022 Aug 6;27(15):5003. doi: 10.3390/molecules27155003
Showing entries 41 - 60 out of 609