Publications
Showing entries 1 - 20 out of 197
2025
Hampel A, Liu P, Franchini C, Ederer C. Author Correction: Energetics of the coupled electronic–structural transition in the rare-earth nickelates. npj Quantum Materials. 2025 Apr 4;10(1):36. doi: 10.1038/s41535-025-00732-z
Angeletti A, Leoni L, Massa D, Pasquini L, Papanikolaou S, Franchini C. Hydrogen diffusion in magnesium using machine learning potentials: a comparative study. npj Computational Materials. 2025 Mar 31;11(1):85. doi: 10.48550/arXiv.2407.21088, 10.1038/s41524-025-01555-z
Sombut P, Meier M, Eder M, Angerler T, Gamba O, Schmid M et al. The surface phase diagram of Fe3O4(001) revisited. RSC Applied Interfaces. 2025 Mar 14. doi: 10.1039/d5lf00022j
Romano S, Montero de Hijes P, Meier M, Kresse G, Franchini C, Dellago C. Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential. Journal of Chemical Theory and Computation. 2025 Feb 25;21(4):1951-1960. doi: 10.48550/arXiv.2408.11538, 10.1021/acs.jctc.4c01507
Si L, Liu P, Franchini C. Evolution of the Coulomb interactions in correlated transition-metal perovskite oxides from the constrained random phase approximation. Physical Review Materials. 2025 Jan;9(1):015001. Epub 2025 Jan 23. doi: 10.48550/arXiv.2408.10440, 10.1103/PhysRevMaterials.9.015001
2024
Alexander A, Reticcioli M, Albons L, Redondo J, Corrias M, Píš I et al. Atomic-Scale View at the Segregation of Alkali Metals toward the KTaO3(001) Perovskite Surface. ACS Applied Materials and Interfaces. 2024 Dec 18;16(50):70010-70019. Epub 2024 Dec 10. doi: 10.1021/acsami.4c13795
Speckmann C, Angeletti A, Kývala L, Lamprecht D, Herterich F, Mangler C et al. Electron-Beam-Induced Adatom-Vacancy-Complexes in Mono- and Bilayer Phosphorene. Advanced Materials Interfaces. 2024 Dec 13;2400784. Epub 2024 Dec 13. doi: 10.48550/arXiv.2409.11102, 10.1002/admi.202400784
Mosca DF, Franchini C, Pourovskii LV. Interplay of superexchange and vibronic effects in the hidden order of Ba2MgReO6 from first principles. Physical Review B. 2024 Nov 4;110:L201101. doi: 10.1103/PhysRevB.110.L201101
Redondo J, Reticcioli M, Gabriel V, Wrana D, Ellinger F, Riva M et al. Real-space investigation of polarons in hematite Fe2O3. Science Advances. 2024 Nov;10(44):eadp7833. doi: 10.48550/arXiv.2303.17945, 10.1126/sciadv.adp7833
Ryan PTP, Sombut P, Rafsanjani-Abbasi A, Wang C, Eratam F, Goto F et al. Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite “R-Cut” Surface. Journal of Physical Chemistry C. 2024 Oct 10;128(40):16977-16985. doi: 10.48550/arXiv.2406.18264, 10.1021/acs.jpcc.4c04537
Rafsanjani-Abbasi A, Buchner F, Lewis FJ, Puntscher L, Kraushofer F, Sombut P et al. Digging Its Own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst. ACS Nano. 2024 Oct 1;18(39):26920-26927. doi: 10.1021/acsnano.4c08781
Ranalli L, Verdi C, Zacharias M, Even J, Giustino F, Franchini C. Electron mobilities in SrTiO3 and KTaO3: Role of phonon anharmonicity, mass renormalization, and disorder. Physical Review Materials. 2024 Oct;8(10):104603. doi: 10.48550/arXiv.2407.18771, 10.1103/PhysRevMaterials.8.104603
Wang C, Sombut P, Puntscher L, Ulreich M, Pavelec J, Rath D et al. A Multitechnique Study of C2H4 Adsorption on a Model Single-Atom Rh1 Catalyst. Journal of Physical Chemistry C. 2024 Sept 19;128(37):15404-15411. doi: 10.1021/acs.jpcc.4c03588
Klimin SN, Tempere J, Houtput M, Ragni S, Hahn T, Franchini C et al. Analytic method for quadratic polarons in nonparabolic bands. Physical Review B. 2024 Aug 15;110(7):075107. doi: 10.48550/arXiv.2403.18019, 10.1103/PhysRevB.110.075107
Agrestini S, Borgatti F, Florio P, Frassineti J, Mosca DF, Faure Q et al. Origin of Magnetism in a Supposedly Nonmagnetic Osmium Oxide. Physical Review Letters. 2024 Aug 9;133(6):066501. doi: 10.1103/PhysRevLett.133.066501
Tresca C, Forcella PM, Angeletti A, Ranalli L, Franchini C, Reticcioli M et al. Molecular hydrogen in the N-doped LuH3 system as a possible path to superconductivity. Nature Communications. 2024 Aug;15(1):7283. doi: 10.1038/s41467-024-51348-z
Leoni L, Franchini C. Global sampling of Feynman's diagrams through normalizing flow. Physical Review Research. 2024 Jul;6(3):033041. doi: 10.48550/arXiv.2402.00736, 10.1103/PhysRevResearch.6.033041
Li Z, Varrassi L, Yang Y, Franchini C, Bellaiche L, He J. Ultrastrong Coupling between Polar Distortion and Optical Properties in Ferroelectric MoBr2O2. Journal of the American Chemical Society. 2024 Jun 5;146(22):15411–15419. Epub 2024 May 23. doi: 10.48550/arXiv.2402.15949, 10.1021/jacs.4c03296
Liu CY, Celiberti L, Decker R, Ruotsalainen K, Siewierska K, Kusch M et al. Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4. Communications Physics. 2024 May 14;7(1):156. doi: 10.1038/s42005-024-01642-5
Birschitzky VC, Sokolović I, Prezzi M, Palotás K, Setvín M, Diebold U et al. Machine learning-based prediction of polaron-vacancy patterns on the TiO2(110) surface. npj Computational Materials. 2024 May 6;10(1):89. Epub 2024 Jan 22. doi: 10.1038/s41524-024-01289-4