Publications
Showing entries 1 - 20 out of 625
2024
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. 2024 Dec 13;2400784. Epub 2024 Dec 13. doi: 10.48550/arXiv.2409.11102, 10.1002/admi.202400784
Alexander A, Reticcioli M, Albons L, Redondo J, Corrias M, Píš I et al. Atomic-Scale View at the Segregation of Alkali Metals toward the KTaO3(001) Perovskite Surface. ACS Applied Materials and Interfaces. 2024 Dec 10;16(50):70010-70019. Epub 2024 Dec 10. doi: 10.1021/acsami.4c13795
Faller C, Kaltak M, Kresse G. Density-based long-range electrostatic descriptors for machine learning force fields. Journal of Chemical Physics. 2024 Dec 7;161(21):214701. doi: 10.48550/arXiv.2406.17595, 10.1063/5.0245615
Gutowska S, Górnicka K, Wójcik P, Klimczuk T, Wiendlocha B. Anisotropic, multiband, and strong-coupling superconductivity of the Pb0.64Bi0.36 alloy. Physical Review B. 2024 Dec 1;110(21):214510. doi: 10.48550/arXiv.2411.18315, 10.1103/PhysRevB.110.214510
Rakotonirina VD, Bragato M, Heinen S, von Lilienfeld OA. Combining Hammett σ constants for Δ-machine learning and catalyst discovery. Digital Discovery. 2024 Dec 1;3(12):2487-2496. Epub 2024 Oct 23. doi: 10.48550/arXiv.2405.07747, 10.1039/d4dd00228h
Weinreich J, Probst D. Learning on compressed molecular representations. Digital Discovery. 2024 Nov 9. Epub 2024 Nov 9. doi: 10.1039/d4dd00162a
Świątek H, Gutowska S, Winiarski MJ, Wiendlocha B, Klimczuk T. Superconductivity in Ternary Mg4Pd7As6. Advanced Electronic Materials. 2024 Nov 3;2400284. Epub 2024 Nov 3. doi: 10.1002/aelm.202400284
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
Montero de Hijes P, Dellago C, Jinnouchi R, Kresse G. Density isobar of water and melting temperature of ice: Assessing common density functionals. Journal of Chemical Physics. 2024 Oct 7;161(13):131102 . doi: 10.1063/5.0227514
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 Sept 19;128(37):15404-15411. doi: 10.1021/acs.jpcc.4c03588
Hütner JI, Conti A, Kugler D, Mittendorfer F, Kresse G, Schmid M et al. Stoichiometric reconstruction of the Al2O3(0001) surface. Science. 2024 Sept 13;385(6714):1241-1244. doi: 10.1126/science.adq4744
Schmiedmayer B, Kresse G. Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles. Journal of Chemical Physics. 2024 Aug 28;161(8):084703. doi: 10.48550/arXiv.2404.19674, 10.1063/5.0217243
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
Sukurma Z, Schlipf M, Humer M, Taheridehkordi A, Kresse G. Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo. Journal of Chemical Theory and Computation. 2024 May 28;20(10):4205–4217. Epub 2024 May 15. doi: 10.48550/arXiv.2403.02542, 10.1021/acs.jctc.4c00304
Jinnouchi R, Karsai F, Kresse G. Machine learning-aided first-principles calculations of redox potentials. npj Computational Materials. 2024 May 20;10(1):107. doi: 10.48550/arXiv.2309.13217, 10.1038/s41524-024-01295-6