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)

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)

Boley, M.; Luong, F.; Teshuva, S.; Schmidt, D. F.; Foppa, L.; Scheffler, M.: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery. (2023)

Foppa, L.; Scheffler, M.: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance. (2023)

Jechumtál, J.; Rouzegar, R.; Gückstock, O.; Denker, C.; Hoppe, W.; Remy, Q.; Seifert, T.; Kubaščík, P.; Woltersdorf, G.; Brouwer, P. W. et al.; Münzenberg, M.; Kampfrath, T.; Nádvorník, L.: Accessing ultrafast spin-transport dynamics in copper using broadband terahertz spectroscopy. (2023)

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

Pagel, K.; Chang, C.-W.; Greis, K.; Kirschbaum, C.; Leichnitz, S.; Meijer, G.; Helden, G. v.; Seeberger, P.: Benzylidene-Directed Glycosylations - Mechanistic Insights from Cryogenic Infrared Spectroscopy. (2023)

Rouzegar, R.; Wahada, M. A.; Chekhov, A.; Hoppe, W.; Jechumtal, J.; Nadvornik, L.; Wolf, M.; Seifert, T. S.; Parkin, S. S. P.; Woltersdorf, G. et al.; Brouwer, P. W.; Kampfrath, T.: Terahertz spin conductance probes of coherent and incoherent spin tunneling through MgO tunnel junctions. (2023)

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 pp.

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)

Sandoval Diaz, L.; Cruz, D.; Götsch, T.; Plodinec, M.; Hammud, A.; Ivanov, D.; Hävecker, M.; Schlögl, R.; Knop-Gericke, A.; Lunkenbein, T.: In situ genesis of selective adsorption sites by complex catalytic redox dynamics. (2022)

Schumann, T.; Kleinke, T.; Braun, L.; Meyer, N.; Mussler, G.; Kampmeier, J.; Grützmacher, D.; Schmoranzerova, E.; Olejník, K.; Reichlová, H. et al.; Heiliger, C.; Denker, C.; Walowski, J.; Kampfrath, T.; Münzenberg, M.: Circular photogalvanic effects in topological insulator/ferromagnet hybrid structures. (2022)

Trunk, M.; Li, G.; Kücukkececi, H.; Burmeister, D.; Obermeier, M.; Tanda Bonkano, B.; Schwalbe, M.; Thomas, A.; Bojdys, M.: Sulfur- and boron-containing porous donor-acceptor polymers for photocatalytic hydrogen evolution. (2022)