Publications
Showing entries 1 - 20 out of 209
2026
Orlando F, Droghetti A, Varrassi L, Cuono G, Franchini C, Barone P et al. AMaRaNTA: automated first-principles exchange parameters in 2D magnets. npj Computational Materials. 2026 Dec;12(1):146. doi: 10.48550/arXiv.2509.20226, 10.1038/s41524-026-01968-4
Pacchioni P, Varrassi L, Franchini C. Coupling between ferroelectric distortions and excitonic properties in PbTiO3. Applied Physics Letters. 2026 Mar 30;128(13):132902. doi: 10.48550/arXiv.2512.02196, 10.1063/5.0314703
Wang C, Sombut P, Puntscher L, Barama N, Hao M, Kraushofer F et al. Hydrogen Activation via Dihydride Formation on a Rh1/Fe3O4(001) Single-Atom Catalyst. Angewandte Chemie - International Edition. 2026 Mar 27;65(14):e25745. Epub 2026 Feb 18. doi: 10.48550/arXiv.2601.14756, 10.1002/anie.202525745
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. 2026 Jan 28;16(4):e03556. Epub 2025 Oct 10. doi: 10.26434/chemrxiv-2025-00jf2, 10.1002/aenm.202503556
2025
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 Dec 21;16(47):22481-22489. Epub 2025 Oct 16. doi: 10.48550/arXiv.2506.21068, 10.1039/D5SC04889C
Ragni S, Miškić T, Hahn T, Prokof'Ev N, Barišić OS, Nagaosa N et al. Polarons with arbitrary nonlinear electron-phonon interaction. Physical Review Research. 2025 Dec;7(4):043304. doi: 10.48550/arXiv.2506.17914, 10.1103/6127-phps
Varrassi L, Ellinger F, Flage-Larsen E, Wolloch M, Kresse G, Marzari N et al. Automated workflow for accurate high-throughput GW calculations using plane waves. npj Computational Materials. 2025 Nov 21;11(1):351. doi: 10.1038/s41524-025-01833-w
Joseph D, Franchini C. Coupling between small polarons and ferroelectricity in BaTiO3. Physical Review Materials. 2025 Sept;9(9):094415. doi: 10.48550/arXiv.2503.12693, 10.1103/5z43-rm34
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(9):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
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
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