Publications
Showing entries 1 - 20 out of 678
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
Alijani S, Naseri A, Hamidian AH, Mahdavi V, Huang S, Bazrafshan S et al. Floatable nanocomposite of NH2-MIL-88B(Fe) and 3D-reduced graphene oxide: Adsorption and heterogeneous photo-Fenton in removal of organophosphate pesticides from water. Journal of Water Process Engineering. 2026 Sept;91:110554. doi: 10.1016/j.jwpe.2026.110554
Leoni L, Franchini C. Machine-Learned Dynamics of Surface Polarons at Reduced Oxide Surfaces. Journal of Physical Chemistry Letters. 2026 Aug 13;17(32):9237-9245. doi: 10.48550/arXiv.2606.13833, 10.1021/acs.jpclett.6c02034
Fiore Mosca D, Celiberti L, Pourovskii LV, Franchini C. Polaron-Driven Switching of Octupolar Order in Doped 5 d2 Double Perovskite. Physical Review Letters. 2026 Jul 24;137(4):046504. doi: 10.1103/r8v5-h8bq
Li Z, Qi R, Wong YC, Wang L, Chen J, Yuan Y et al. Unlocking Zn-Ion Diffusion in Disordered Rocksalt Cathodes for Nonaqueous Zn-Ion Batteries. Angewandte Chemie - International Edition. 2026 Jul 13;e8007340. Epub 2026 Jul 13. doi: 10.1002/anie.8007340
Hörmann L, Myneni H, Al-Hamd RKS, Batalović K, Bonfanti S, Grasselli F et al. Journal research data policies in materials science. Digital Discovery. 2026 Jul 1;5(7):2795-2808. Epub 2026 Jun 8. doi: 10.48550/arXiv.2603.19301, 10.1039/d6dd00111d
Zhu Y, Ranalli L, Chen T, Ren W, Franchini C. Emergent ferroelectric order in strained KTaO3 by anharmonic and machine learned force fields methods. Physical Review Materials. 2026 Jul;10(7):074403. doi: 10.1103/8jph-2w9q
Schönbauer S, Carbone JP, Eriksson F, Libisch F, Grüneis A. Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy. Journal of Chemical Theory and Computation. 2026 Jun 30. Epub 2026 Jun 30. doi: 10.48550/arXiv.2507.06929, 10.1021/acs.jctc.6c00854
Schmiedmayer B, Rittsteuer A, Hilpert T, Kresse G. Scalar machine learning of tensorial quantities—Born effective charges from monopole models. Journal of Chemical Physics. 2026 Jun 28;164(24):244114. doi: 10.48550/arXiv.2602.04773, 10.1063/5.0327083
Humer M, Schlipf M, Sukurma Z, Bazrafshan S, Kresse G. Auxiliary field quantum Monte Carlo at the basis set limit: Application to lattice constants. Physical Review B. 2026 Jun 15;113(23):235146. doi: 10.48550/arXiv.2602.14923, 10.1103/ynv2-vw97
Klimin SN, Tempere J, Houtput M, Zappacosta I, Ragni S, Hahn T et al. Extending the Feynman variational principle and analytical methods to lattice polarons. Physical Review B. 2026 Jun 15;113(24):245128. doi: 10.48550/arXiv.2603.09609, 10.1103/fdm5-ssfq
Carbone JP, Baumsteiger J, Franchini C. Polaron-mediated anisotropic exchange in two-dimensional magnets. Physical Review B. 2026 Jun 10;113:214428. doi: 10.48550/arXiv.2603.17619, 10.1103/rkgd-1qpj
Corrias M, Franceschi G, Riva M, Tampieri A, Föttinger K, Diebold U et al. Total Variation-Based Image Decomposition and Denoising for Microscopy Images. Microscopy and Microanalysis. 2026 Jun;32(3):ozag031. doi: 10.48550/arXiv.2505.08843, 10.1093/mam/ozag031
Barama NEH, Wang C, Sombut P, Rath D, Lagin A, Ormoš M et al. CO on a Rh/Fe3O4 single-atom catalyst: high-resolution infrared spectroscopy and near-ambient-pressure scanning tunnelling microscopy. Faraday Discussions. 2026 May 22. Epub 2026 May 22. doi: 10.48550/arXiv.2512.15194, 10.1039/d5fd00158g
Hilpert T, Kresse G. Accurate thermophysical properties of water using machine-learned potentials. Journal of Chemical Physics. 2026 May 21;164(19):194504. doi: 10.48550/arXiv.2601.21103, 10.1063/5.0325444
Samtsevych A, Song Y, van der Heide T, Aradi B, Hourahine B, Maurer RJ et al. DSKO: Dancing through DFTB Parametrization. Journal of Chemical Theory and Computation. 2026 May 12;22(9):4379–4393. Epub 2026 May 1. doi: 10.1021/acs.jctc.6c00121
Celiberti L, Ehrentraut A, Leoni L, Franchini C. Machine learning the order–disorder Jahn–Teller transition in LaMnO3. Journal of Chemical Physics. 2026 May 7;164(17):174703. doi: 10.1063/5.0328174
Hertl N, Box CL, Maurer RJ. Mode selectivity in electron-promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces. Faraday Discussions. 2026 Apr 22. Epub 2026 Apr 22. doi: 10.48550/arXiv.2511.15449, 10.1039/d5fd00116a
Nam S, Hörmann L, Gretz O, Hofmann OT, Giessibl FJ, Weymouth AJ. Sliding friction over individual aromatic bonds correlates with bond order. Nature Communications. 2026 Apr 22;17(1):3694. doi: 10.1038/s41467-026-72128-x
Yalcin F, Verdi C, Birschitzky VC, Meier M, Wolloch M, Reticcioli M. Automated modeling of polarons: defects and reactivity on TiO2(110) surfaces. npj Computational Materials. 2026 Apr 9;12(1):254. doi: 10.1038/s41524-026-01983-5