Publications
Showing entries 81 - 100 out of 636
2022
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
Wolloch M, Losi G, Chehaimi O, Yalcin F, Ferrario M, Righi MC. High-throughput generation of potential energy surfaces for solid interfaces. Computational Materials Science. 2022 May;207:111302. doi: 10.1016/j.commatsci.2022.111302
Meier M, Hulva J, Jakub Z, Kraushofer F, Bobić M, Bliem R et al. CO oxidation by Pt2/Fe3O4: Metastable dimer and support configurations facilitate lattice oxygen extraction. Science Advances. 2022 Apr 1;8(13):4580. doi: 10.1126/sciadv.abn4580
Karandashev K, Von Lilienfeld OA. An orbital-based representation for accurate quantum machine learning. Journal of Chemical Physics. 2022 Mar 21;156(11):114101. Epub 2022 Mar 15. doi: 10.1063/5.0083301
Reticcioli M, Diebold U, Franchini C. Modeling polarons in density functional theory: lessons learned from TiO2. Journal of Physics: Condensed Matter. 2022 Mar 14;34(20):204006. doi: 10.1088/1361-648X/ac58d7
Schwilk M, Mezei PD, Tahchieva DN, von Lilienfeld OA. Non-covalent interactions between molecular dimers (S66) in electric fields. Electronic Structure. 2022 Mar;4(1):014005. doi: 10.1088/2516-1075/ac4eeb
Showing entries 81 - 100 out of 636