Publications
Showing entries 1 - 20 out of 631
2025
Romano S, Montero de Hijes P, Meier M, Kresse G, Franchini C, Dellago C. Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential. Journal of Chemical Theory and Computation. 2025 Feb 25;21(4):1951-1960. doi: 10.48550/arXiv.2408.11538, 10.1021/acs.jctc.4c01507
Unzog M, Tal A, Melo P, Senga R, Suenaga K, Pichler T et al. Core-hole induced misalignment between Van Hove singularities and K-edge fine structure in carbon nanotubes. Physical Review Research. 2025 Feb 18;7:013172. doi: 10.48550/arXiv.2409.17619, 10.1103/PhysRevResearch.7.013172
Świątek H, Gutowska S, Winiarski MJ, Wiendlocha B, Klimczuk T. Superconductivity in Ternary Mg4Pd7As6. Advanced Electronic Materials. 2025 Feb;11(2):2400284. Epub 2024 Nov 3. doi: 10.1002/aelm.202400284
Weinreich J, Probst D. Learning on compressed molecular representations. Digital Discovery. 2025 Jan 1;4:84-92. Epub 2024 Nov 9. doi: 10.1039/d4dd00162a
Si L, Liu P, Franchini C. Evolution of the Coulomb interactions in correlated transition-metal perovskite oxides from the constrained random phase approximation. Physical Review Materials. 2025 Jan;9(1):015001. Epub 2025 Jan 23. doi: 10.48550/arXiv.2408.10440, 10.1103/PhysRevMaterials.9.015001
2024
Jinnouchi R, Karsai F, Kresse G. Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations. Chemical Science. 2024 Dec 23;16(5):2335-2343. Epub 2024 Dec 23. doi: 10.48550/arXiv.2409.11000, 10.1039/d4sc03378g
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 18;16(50):70010-70019. Epub 2024 Dec 10. doi: 10.1021/acsami.4c13795
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
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
Mosca DF, Franchini C, Pourovskii LV. Interplay of superexchange and vibronic effects in the hidden order of Ba2MgReO6 from first principles. Physical Review B. 2024 Nov 4;110:L201101. doi: 10.1103/PhysRevB.110.L201101
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: 10.48550/arXiv.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
Rafsanjani-Abbasi A, Buchner F, Lewis FJ, Puntscher L, Kraushofer F, Sombut P et al. Digging Its Own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst. ACS Nano. 2024 Oct 1;18(39):26920-26927. doi: 10.1021/acsnano.4c08781
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