Publications
Showing entries 1 - 20 out of 618
2024
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
Rakotonirina VD, Bragato M, Heinen S, von Lilienfeld OA. Combining Hammett σ constants for Δ-machine learning and catalyst discovery. Digital Discovery. 2024 Oct 23. Epub 2024 Oct 23. doi: 10.48550/arXiv.2405.07747, 10.1039/d4dd00228h
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 Sep 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 Sep 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
Liu CY, Celiberti L, Decker R, Ruotsalainen K, Siewierska K, Kusch M et al. Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4. Communications Physics. 2024 May 14;7(1):156. doi: 10.1038/s42005-024-01642-5
Tal A, Marsman M, Kresse G, Anders A, Rodriguez S, Kim K et al. Solving Millions of Eigenvectors in Large-Scale Quantum-Many-Body-Theory Computations. In ISC High Performance 2024 Research Paper Proceedings (39th International Conference): Hamburg, Germany, May 12 - 16, 2024. Hamburg: Prometeus GmbH. 2024 doi: https://doi.org/10.23919/ISC.2024.10528945
Birschitzky VC, Sokolović I, Prezzi M, Palotás K, Setvín M, Diebold U et al. Machine learning-based prediction of polaron-vacancy patterns on the TiO2(110) surface. npj Computational Materials. 2024 May 6;10(1):89. Epub 2024 Jan 22. doi: 10.1038/s41524-024-01289-4
Wang C, Sombut P, Puntscher L, Jakub Z, Meier M, Pavelec J et al. CO-Induced Dimer Decay Responsible for Gem-Dicarbonyl Formation on a Model Single-Atom Catalyst. Angewandte Chemie - International Edition. 2024 Apr 15;63(16):e202317347. Epub 2024 Jan 31. doi: 10.1002/anie.202317347
Liu M, Wang J, Hu J, Liu P, Niu H, Yan X et al. Layer-by-layer phase transformation in Ti3O5 revealed by machine-learning molecular dynamics simulations. Nature Communications. 2024 Apr 9;15:3079. doi: 10.1038/s41467-024-47422-1
Domenichini G. Extending the definition of atomic basis sets to atoms with fractional nuclear charge. Journal of Chemical Physics. 2024 Mar 28;160(12):124107. Epub 2024 Mar 25. doi: 10.1063/5.0196383