Publications
Showing entries 1 - 20 out of 654
2026
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
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
Zhang R, Wang Y, Engel M, Lane C, Miranda H, Hou L et al. Magnetism-enhanced strong electron-phonon coupling in infinite-layer nickelates. Physical Review B. 2025 Dec 15;112(24):L241115. doi: 10.48550/arXiv.2504.13025, 10.1103/84jh-sx4m
Schmiedmayer B, Wolffs JW, de Wijs GA, Kentgens APM, Lahnsteiner J, Kresse G. Equivariant machine learning of electric field gradients-Predicting the quadrupolar coupling constant in the MAPbI3 phase transition. Journal of Chemical Physics. 2025 Dec 7;163(21):214110. doi: 10.1063/5.0301056
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
Wadhwa P, Schmid M, Kresse G. Machine learning study of surface reconstructions of the Cu2O(111) surface. Physical Review B. 2025 Nov 15;112:205420. doi: 10.48550/arXiv.2507.05026, 10.1103/sfjm-1gyr
von Lilienfeld OA, Domenichini G. Alchemical diastereomers from antisymmetric alchemical perturbations. Journal of Chemical Physics. 2025 Oct 28;163(16):164101. doi: 10.48550/arXiv.2306.16409, 10.1063/5.0283286
Lechner P, Ganguly G, Sahre MJ, Kresse G, Dietschreit JCB, González L. Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters. Angewandte Chemie - International Edition. 2025 Oct 6;64(41):e202514014. Epub 2025. doi: 10.1002/anie.202514014
Merkel K, Dorfner MFX, Engel M, Kresse G, Ortmann F. Evaluating first-principles electron–phonon couplings: consistency across methods and implementations. JPhys Materials. 2025 Oct;8(4):045014. doi: 10.48550/arXiv.2507.20585, 10.1088/2515-7639/ae0ef1
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;10:674–696. Epub 2025 Jul 24. doi: 10.1038/s41578-025-00824-z
Vijay S, Schlipf M, Miranda H, Karsai F, Kaltak M, Marsman M et al. Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation. Physical Review B. 2025 Jul 15;112(4):045409. doi: 10.48550/arXiv.2501.02435, 10.1103/cd6s-cdkf
Fiore Mosca D, Pourovskii LV. Antiferro octupolar order in the 5𝑑1 double perovskite Sr2MgReO6 and its spectroscopic signatures. Physical Review Research. 2025 Jul;7(3):L032016. doi: 10.1103/tvp5-mpy9
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
Sukurma Z, Schlipf M, Kresse G. Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction. Journal of Chemical Theory and Computation. 2025 May 13;21(9):4481-4493. doi: 10.48550/arXiv.2501.12765, 10.1021/acs.jctc.5c00127
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