Publications
Showing entries 1 - 20 out of 671
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
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
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
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
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
Chaput L, Miranda H, Togo A, Engel M, Schlipf M, Marsman M et al. Ab initio calculations of the thermoelectric figure of merit within the relaxation-time approximation. Physical Review B. 2026 Jan 1;113(1):014313. doi: 10.1103/JH7M-NNJQ
Wang Y, Engel M, Lane C, Zhang Y, Miranda H, Hou L et al. Accurate Electron-Phonon Interactions from Advanced Density Functional Theory. PRX Energy. 2026 Jan;5(1):013002. doi: 10.48550/arXiv.2411.08192, 10.1103/w56r-f5yy
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
Kaltak M, Hampel A, Schlipf M, Reddy IR, Kim B, Kresse G. Constrained random phase approximation: The spectral method. Physical Review B. 2025 Dec 15;112:245102. doi: 10.48550/arXiv.2508.15368, 10.1103/m3gh-g6r6