Publications
Showing entries 61 - 80 out of 621
2022
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 Sept 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 Sept 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 Sept 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 Sept 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: 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
Xu L, Chen Z, Zhang F, Luo Z, Zheng S, Zhu Z et al. The cis configuration of amino-modified tetraphenylethene for selective detection of single-stranded guanine-rich DNA. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2022 May 5;272:120987. doi: 10.1016/j.saa.2022.120987
Domenichini G, von Lilienfeld OA. Alchemical geometry relaxation. Journal of Chemical Physics. 2022 May;156(18):184801. doi: 10.1063/5.0085817
Showing entries 61 - 80 out of 621