Publications
Showing entries 61 - 80 out of 609
2022
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
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
Kandolf N, Verdi C, Giustino F. Many-body Green's function approaches to the doped Frohlich solid: Exact solutions and anomalous mass enhancement. Physical Review B. 2022 Feb 25;105(8):085148. doi: 10.1103/PhysRevB.105.085148
Muhammad Z, Liu P, Ahmad R, Jalali-Asadabadi S, Franchini C, Ahmad I. Revealing the quasiparticle electronic and excitonic nature in cubic, tetragonal, and hexagonal phases of FAPbI(3). AIP Advances. 2022 Feb 23;12(2):025330. doi: 10.1063/5.0076738
Liu P, Verdi C, Karsai F, Kresse G. Phase transitions of zirconia: Machine-learned force fields beyond density functional theory. Physical Review B. 2022 Feb 16;105(6):L060102. doi: 10.1103/PhysRevB.105.L060102
Eikey EA, Maldonado AM, Griego CD, von Rudorff GF, Keith JA. Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states. Journal of Chemical Physics. 2022 Feb 14;156(6):064106. Epub 2022 Feb 11. doi: 10.1063/5.0079483
2021
de Wijs GA, Kresse G, Havenith RWA, Marsman M. Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current. Journal of Chemical Physics. 2021 Dec 21;155(23):234101. Epub 2021 Dec 15. doi: 10.1063/5.0069637
von Rudorff GF. Arbitrarily accurate quantum alchemy. Journal of Chemical Physics. 2021 Dec 14;155(22):224103. Epub 2021 Dec 8. doi: 10.1063/5.0073941
Pourovskii LV, Fiore Mosca D, Franchini C. Ferro-octupolar Order and Low-Energy Excitations in d2 Double Perovskites of Osmium. Physical Review Letters. 2021 Dec 3;127(23):237201. Epub 2021 Nov 30. doi: 10.1103/PhysRevLett.127.237201
Showing entries 61 - 80 out of 609