Publications
Showing entries 21 - 40 out of 682
2026
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
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
Isah MM, Dalal B, Kang X, Mosca DF, Onuorah IJ, Scagnoli V et al. Magnetic behavior of the 5d1 Re-based double perovskite Sr2ZnReO6. Physical Review B. 2026 Mar 1;113(10):104431. doi: 10.1103/2NGS-7X82
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
Romanelli M, Sahre MJ, Kresse G, Mai S, Gonzalez L. Extending SHARC to Periodic Systems: A SHARC-VASPInterface for First-Principles Nonadiabatic Dynamics. Journal of Chemical Theory and Computation. 2026. Epub 2026. doi: 10.1021/acs.jctc.6c01191
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, 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