Publications
Showing entries 1 - 20 out of 188
2024
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: https://arxiv.org/abs/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
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 Sep 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
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
Wang C, Sombut P, Puntscher L, Jakub Z, Meier M, Pavelec J et al. CO-Induced Dimer Decay Responsible for Gem-Dicarbonyl Formation on a Model Single-Atom Catalyst. Angewandte Chemie - International Edition. 2024 Apr 15;63(16):e202317347. Epub 2024 Jan 31. doi: 10.1002/anie.202317347
Celiberti L, Fiore Mosca D, Allodi G, Pourovskii LV, Tassetti A, Forino PC et al. Spin-orbital Jahn-Teller bipolarons. Nature Communications. 2024 Mar 18;15:2429. Epub 2023 Jun 27. doi: 10.1038/s41467-024-46621-0
Varrassi L, Liu P, Franchini C. Quasiparticle and excitonic properties of monolayer SrTiO3. Physical Review Materials. 2024 Feb;8(2):024001. doi: 10.1103/PhysRevMaterials.8.024001
Fiore Mosca D, Schnait H, Celiberti L, Aichhorn M, Franchini C. The Mott transition in the 5d1 compound Ba2NaOsO6: a DFT+DMFT study with PAW spinor projectors. Computational Materials Science. 2024 Jan 30;233:112764. Epub 2023 Mar 29. doi: 10.1016/j.commatsci.2023.112764
2023
Kyvala L, Angeletti A, Franchini C, Dellago C. Diffusion and Coalescence of Phosphorene Monovacancies Studied Using High-Dimensional Neural Network Potentials. Journal of Physical Chemistry C. 2023 Dec 14;127(49):23743-23751. doi: 10.1021/acs.jpcc.3c05713
Vörös D, Angeletti A, Franchini C, Mai S, González L. Adsorption of 4-(N,N-Dimethylamino)-4′-nitrostilbene on an Amorphous Silica Glass Surface. Journal of Physical Chemistry C. 2023 Nov 30;127(47):22964-22974. doi: 10.1021/acs.jpcc.3c05552
Celiberti L, Varrassi L, Franchini C. Pb9Cu(PO4)6O is a charge-transfer semiconductor. Physical Review B. 2023 Nov 15;108(20):L201117. Epub 2023 Aug 22. doi: 10.1103/PhysRevB.108.L201117
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
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