Publications
Showing entries 21 - 40 out of 609
2023
Riemelmoser S, Verdi C, Kaltak M, Kresse G. Machine Learning Density Functionals from the Random-Phase Approximation. Journal of Chemical Theory and Computation. 2023 Oct 24;19(20):7287-7299. doi: 10.48550/arXiv.2308.00665, 10.1021/acs.jctc.3c00848
Puntscher L, Sombut P, Wang C, Ulreich M, Pavelec J, Rafsanjani-Abbasi A et al. A Multitechnique Study of C2H4 Adsorption on Fe3O4(001). Journal of Physical Chemistry C. 2023 Sep 21;127(37):18378-18388. Epub 2023 Sep 11. doi: 10.1021/acs.jpcc.3c03684
Cai X, Wei SH, Deák P, Franchini C, Li SS, Deng HX. Band-gap trend of corundum oxides α - M2O3 (M = Co, Rh, Ir): An ab initio study. Physical Review B. 2023 Aug 15;108(7):075137. doi: 10.1103/PhysRevB.108.075137
Sukurma Z, Schlipf M, Humer M, Taheridehkordi A, Kresse G. Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules: Journal of Chemical Theory and Computation. Journal of Chemical Theory and Computation. 2023 Aug 8;19(15):4921–4934. Epub 2023 Jul. doi: https://arxiv.org/abs/2303.04256v1, 10.1021/acs.jctc.3c00322
Tresca C, Forcella PM, Angeletti A, Ranalli L, Franchini C, Reticcioli M et al. Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity? 2023 Aug 7.
Cong R, Garcia E, Forino PC, Tassetti A, Allodi G, Reyes AP et al. Effects of charge doping on Mott insulator with strong spin-orbit coupling, Ba2Na1−xCaxOsO6. Physical Review Materials. 2023 Aug;7(8):084409. doi: 10.1103/PhysRevMaterials.7.084409
Taheridehkordi A, Schlipf M, Sukurma Z, Humer M, Grüneis A, Kresse G. Phaseless auxiliary field quantum Monte Carlo with projector-augmented wave method for solids. Journal of Chemical Physics. 2023 Jul 28;159(4):044109. doi: 10.48550/arXiv.2304.14029, 10.1063/5.0156657
Huang B, von Rudorff GF, von Lilienfeld OA. The central role of density functional theory in the AI age. Science. 2023 Jul 14;381(6654):170-175. doi: 10.1126/science.abn3445
Ellinger F, Shafiq M, Ahmad I, Reticcioli M, Franchini C. Small Polaron Formation on the Nb-doped SrTiO3(001) Surface. Physical Review Materials. 2023 Jun 28;7:064602. doi: 10.48550/arXiv.2208.10624, 10.1103/PhysRevMaterials.7.064602
Celiberti L, Fiore Mosca D, Allodi G, Pourovskii LV, Tassetti A, Forino PC et al. Spin-orbital Jahn-Teller bipolarons. 2023 Jun 27.
Weinreich J, Rudorff GFV, Lilienfeld OAV. Encrypted machine learning of molecular quantum properties. Machine Learning: Science and Technology. 2023 Jun;4(2):025017. doi: 10.48550/arXiv.2212.04322, 10.1088/2632-2153/acc928
Zhao S, Li Z, Huang X, Rupp A, Göser J, Vovk IA et al. Excitons in mesoscopically reconstructed moiré heterostructures. Nature Nanotechnology. 2023 Jun;18(6):572–579. Epub 2023 Mar 27. doi: 10.48550/arXiv.2202.11139, 10.1038/s41565-023-01356-9
Ergönenç Yavas Z, Cevher D, Silis HT, Cirpan A, Gülseren O, Franchini C. Experimental and Ab-Initio Investigation of the Electrical Conductivity of Emeraldine Salt. Journal of Physical Chemistry C. 2023 Apr 13;127(14):6813–6824. doi: 10.1021/acs.jpcc.2c07962
Jinnouchi R, Minami S, Karsai F, Verdi C, Kresse G. Proton Transport in Perfluorinated Ionomer Simulated by Machine-Learned Interatomic Potential. Journal of Physical Chemistry Letters. 2023 Apr 13;14(14):3581-3588. doi: 10.1021/acs.jpclett.3c00293
Kraushofer F, Meier M, Jakub Z, Hütner J, Balajka J, Hulva J et al. Oxygen-Terminated (1 × 1) Reconstruction of Reduced Magnetite Fe3O4(111). Journal of Physical Chemistry Letters. 2023 Apr 6;14(13):3258-3265. doi: 10.1021/acs.jpclett.3c00281
Ranalli L, Verdi C, Monacelli L, Kresse G, Calandra M, Franchini C. Temperature-Dependent Anharmonic Phonons in Quantum Paraelectric KTaO3 by First Principles and Machine-Learned Force Fields. Advanced Quantum Technologies. 2023 Apr;6(4):2200131. Epub 2023 Feb 22. doi: 10.1002/qute.202200131
Redondo J, Reticcioli M, Gabriel V, Wrana D, Ellinger F, Riva M et al. Real-space investigation of polarons in hematite Fe2O3. 2023 Mar 31.
Huang B, von Lilienfeld OA, Krogel JT, Benali A. Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML. Journal of Chemical Theory and Computation. 2023 Mar 28;19(6):1711–1721. Epub 2023 Mar 1. doi: 10.1021/acs.jctc.2c01058, https://doi.org/10.48550/arXiv.2210.06430
Ragni S, Hahn T, Zhang Z, Prokof'ev N, Kuklov A, Klimin S et al. Polaron with quadratic electron-phonon interaction. Physical Review B. 2023 Mar 15;107(12):L121109. doi: 10.1103/PhysRevB.107.L121109, 10.48550/arXiv.2212.01475
Sahre MJ, von Rudorff GF, von Lilienfeld OA. Quantum Alchemy Based Bonding Trends and Their Link to Hammett’s Equation and Pauling’s Electronegativity Model. Journal of the American Chemical Society. 2023 Mar 15;145(10):5899-5908. Epub 2023 Mar 2. doi: 10.1021/jacs.2c13393