Publications
Showing entries 41 - 60 out of 603
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
Reticcioli M, Wang Z, Schmid M, Wrana D, Boatner LA, Diebold U et al. Competing electronic states emerging on polar surfaces. Nature Communications. 2022 Jul 25;13(1):4311. doi: 10.1038/s41467-022-31953-6, 10.48550/arXiv.2207.00516
Fiore Mosca D, Pourovskii L, Franchini C. Modeling magnetic multipolar phases in density functional theory. Physical Review B. 2022 Jul 18;106(3):035127. doi: 10.1103/PhysRevB.106.035127
Weinreich J, Lemm D, Von Rudorff GF, von Lilienfeld OA. Ab initio machine learning of phase space averages. Journal of Chemical Physics. 2022 Jul 14;157(2):024303. doi: 10.1063/5.0095674
Garmroudi F, Parzer M, Riss A, Ruban AV, Khmelevskyi S, Reticcioli M et al. Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands. Nature Communications. 2022 Jun 23;13(1):3599. doi: 10.1038/s41467-022-31159-w
Birschitzky VC, Ellinger F, Diebold U, Reticcioli M, Franchini C. Machine learning for exploring small polaron configurational space. npj Computational Materials. 2022 Jun;8:125. doi: https://doi.org/10.48550/arXiv.2202.01042, 10.1038/s41524-022-00805-8
Eikey EA, Maldonado AM, Griego CD, Von Rudorff GF, Keith JA. Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen. Journal of Chemical Physics. 2022 May 28;156(20):204111. Epub 2022 May 24. doi: 10.1063/5.0079487
Showing entries 41 - 60 out of 603