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Bellini, G.; Girgsdies, F.; Koch, G.; Carey, S.; Timpe, O.; Auffermann, G.; Scheffler, M.; Schlögl, R.; Foppa, L.; Trunschke, A.: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI. (2024)

Belova, V.; Gao, H.; Sghaier, W.; Manikas, A.; Saedi, M.; Heenen, H.; Galiotis, C.; Renaud, G.; Konovalov, O. V.; Groot, I. M. N. et al.; Reuter, K.; Jankowski, M.: Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition. (2024)

Foppa, L.; Scheffler, M.: Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups. (2024)

Kokott, S.; Merz, F.; Yao, Y.; Carbogno, C.; Rossi, M.; Havu, V.; Rampp, M.; Scheffler, M.; Blum, V.: Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms. (2024)

Li, Y.; Arsenault, E. A.; Yang, B.; Wang, X.; Park, H.; Guo, Y.; Taniguchi, T.; Watanabe, K.; Gamelin, D.; Hone, J. C. et al.; Dean, C. R.; Maehrlein, S. F.; Xu, X.; Zhu, X.: Coherent Modulation of Two-Dimensional Moiré States with On-Chip THz Waves. (2024)

Vaitsi, A.; Sleziona, V.; Parra Lopez, L.; Behovits, Y.; Schulz, F.; Martin Sabanés, N.; Kampfrath, T.; Wolf, M.; Seifert, T. S.; Müller, M.: Rotating spintronic terahertz emitter optimized for microjoule pump-pulse energies and megahertz repetition rates. (2024)

Akkoush, A.; Litman, Y.; Rossi, M.: A Hybrid-DFT Study of Intrinsic Point Defects in MX₂ (M=Mo, W; X=S, Se) Monolayers. (2023)

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Lu, S.; Ghiringhelli, L. M.; Carbogno, C.; Wang, J.; Scheffler, M.: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials. (2023)

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Schröder, C.; Riemensberger, J.; Kuzian, R.; Ossiander, M.; Potamianos, D.; Allegrett, F.; Bignardi, L.; Lizzit, S.; Akil, A.; Cavalieri, A. et al.; Menzel, D.; Neppl, S.; Ernstorfer, R.; Braun, J.; Ebert, H.; Minar, J.; Helml, W.; Jobst, M.; Gerl, M.; Bothschafter, E.; Kim, A.; Hütten, K.; Kleineberg, U.; Schnitzenbaumer, M.; Barth, J.; Feulner, P.; Krasovskii, E.; Kienberger, R.: Attosecond dynamics of photoemission over a wide photon energy range. (2023)

Speckhard, D.; Carbogno, C.; Ghiringhelli, L. M.; Lubeck, S.; Scheffler, M.; Draxl, C.: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models. (2023)

Xu, L.; Xu, N.; Wang, Y.; Hu, X.; Han, Z.: Unraveling the Formation Mechanism of Oxygen Vacancy on the Surface of Transition Metal-Doped Ceria Utilizing Artificial Intelligence. (2023), 14 S.

Gavini, V.; Baroni, S.; Blum, V.; Bowler, D. R.; Buccheri, A.; Chelikowsky, J. R.; Das, S.; Dawson, W.; Delugas, P.; Dogan, M. et al.; Draxl, C.; Galli, G.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Gonze, X.; Govoni, M.; Gulans, A.; Gygi, F.; Herbert, J. M.; Kokott, S.; Kühne, T. D.; Liou, K.-H.; Miyazaki, T.; Motamarri, P.; Nakata, A.; Pask, J. E.; Plessl, C.; Ratcliff, L. E.; Richard, R. M.; Rossi, M.; Schade, R.; Scheffler, M.; Schütt, O.; Suryanarayana, P.; Torrent, M.; Truflandier, L.; Windus, T. L.; Xu, Q.; Yu, V. W. -.; Perez, D.: Roadmap on Electronic Structure Codes in the Exascale Era. (2022)

Landini, E.; Reuter, K.; Oberhofer, H.: Machine-learning Based Screening of Lead-free Halide Double Perovskites for Photovoltaic Applications. (2022)