Publications
Showing entries 61 - 80 out of 603
2022
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
Jakub Z, Meier M, Kraushofer F, Balajka J, Pavelec J, Schmid M et al. Rapid oxygen exchange between hematite and water vapor. Nature Communications. 2021 Nov 10;12(1):6488. doi: 10.1038/s41467-021-26601-4
Kilaj A, Wang J, Stranak P, Schwilk M, Rivero U, Xu L et al. Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions. Nature Communications. 2021 Oct 18;12(1):6047. doi: 10.1038/s41467-021-26309-5
Hahn T, Nagaosa N, Franchini C, Mishchenko AS. Diagrammatic quantum Monte Carlo study of an acoustic lattice polaron. Physical Review B. 2021 Oct 15;104(16):L161111. doi: 10.1103/PhysRevB.104.L161111
Turiansky ME, Alkauskas A, Engel M, Kresse G, Wickramaratne D, Shen J-X et al. Nonrad: Computing nonradiative capture coefficients from first principles. Computer Physics Communications. 2021 Oct;267:108056. doi: 10.1016/j.cpc.2021.108056
Bokdam M, Lahnsteiner J, Sarma DD. Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX(3) (X = I, Br, Cl) Perovskites. Journal of Physical Chemistry C. 2021 Sep 30;125(38):21077-21086. doi: 10.1021/acs.jpcc.1c06835
Verdi C, Karsai F, Liu P, Jinnouchi R, Kresse G. Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials. npj Computational Materials. 2021 Sep 30;7(1):156. doi: 10.1038/s41524-021-00630-5
Showing entries 61 - 80 out of 603