Publications

Eder M, Lewis FJ, Hütner JI, Sombut P, Hao M, Rath D et al. Multi-technique characterization of rhodium gem-dicarbonyls on TiO2(110). Chemical Science. 2025 Oct 16. Epub 2025 Oct 16. doi: 10.48550/arXiv.2506.21068, 10.1039/D5SC04889C

van der Minne E, Vensaus P, Ratovskii V, Hariharan S, Behrends J, Franchini C et al. Spin Matters: A Multidisciplinary Roadmap to Understanding Spin Effects in Oxygen Evolution Reaction During Water Electrolysis. Advanced energy materials. 2025 Oct 10;e03556. Epub 2025 Oct 10. doi: 10.26434/chemrxiv-2025-00jf2, 10.1002/aenm.202503556

Pourovskii LV, Fiore Mosca D , Celiberti L, Khmelevskyi S, Paramekanti A, Franchini C. Hidden orders in spin–orbit-entangled correlated insulators. Nature Reviews Materials. 2025 Sept;10:674–696. Epub 2025 Jul 24. doi: 10.1038/s41578-025-00824-z

Baumsteiger J, Celiberti L, Rinke P, Todorović M, Franchini C. Exploring noncollinear magnetic energy landscapes with Bayesian optimization. Digital Discovery. 2025 Jun 1;4(6):1639-1650. Epub 2025 May 24. doi: 10.48550/arXiv.2412.16433, 10.1039/d4dd00402g

Birschitzky VC, Leoni L, Reticcioli M, Franchini C. Machine Learning Small Polaron Dynamics. Physical Review Letters. 2025 May 30;134(21):216301. doi: 10.48550/arXiv.2409.16179, 10.1103/PhysRevLett.134.216301

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. 2025 May 5;12(9):2400784. Epub 2024 Dec 13. doi: 10.48550/arXiv.2409.11102, 10.1002/admi.202400784

Cao Y, Wang J, Liu M, Liu Y, Ma H, Franchini C et al. Quantum Delocalization Enables Water Dissociation on Ru(0001). Physical Review Letters. 2025 May 2;134(17):178001. doi: 10.1103/PhysRevLett.134.178001

Houtput M, Ranalli L, Verdi C, Klimin S, Ragni S, Franchini C et al. First-principles theory of nonlinear long-range electron-phonon interaction. Physical Review B. 2025 May 1;111:184320. doi: 10.48550/arXiv.2412.09470, 10.1103/PhysRevB.111.184320

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;2(3):673-683. 673-683. 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

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

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