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Behler, J.; Csanyi, G.; Foppa, L.; Kang, K.; Langer, M. F.; Margraf, J. T.; Sugathan Nair, A.; Purcell, T. A. R.; Rinke, P.; Scheffler, M. et al.; Tkatchenko, A.; Todorovic, M.; Unke, O. T.; Yao, Y.: Workflows for Artificial Intelligence. (2024)

Quan, J.; Zhang, M.-Y.; Scheffler, M.; Carbogno, C.: Temperature-Dependent Electronic Spectral Functions From Band-Structure Unfolding. (2024)

Moerman, E.; Scheffler, M.: Coupled-Cluster Theory for the Ground State and for Excitations. (2024)

Shiotari, A.; Nishida, J.; Hammud, A.; Schulz, F.; Wolf, M.; Kumagai, T.; Müller, M.: Picocavity-enhanced near-field optical microscopy with 1 nm resolution. (2024)

Kang, K.; Scheffler, M.; Carbogno, C.; Purcell, T.: Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials Through Active Learning. (2024)

Mom, R. V.; Deka, N.; Bernsmeier, D.; Jones, T.; Irtem, E.; Trzesniowski, H.; Louisia, S.; Kolmeier, K. E.; Gorgoi, M.; Zeller, P.: Electrode-electrolyte interactions on oxide surfaces: the crucial role of surface redox chemistry. (2024)

Higashi, S.; Maegawa, Y.; Goto, Y.; Miwa, K.; Yokoi, M.; Takahashi, N.; Kosaka, S.; Urushihara, D.; Asaka, T.; Teschner, D. et al.; Velasco Vélez, J.; Cruz, D.; Blume, R.; Schlögl, R.; Roldan Cuenya, B.; Knop-Gericke, A.: Increased Catalytic Activity of the Sabatier Reaction for Space Applications. (2024)

Tømterud, M.; Eder, S. D.; Büchner, C.; Heyde, M.; Freund, H.-J.; Simonsen, I.; Manson, J. R.; Holst, B.: Observation of the Boson Peak in a 2D Material. (submitted)

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

Lee, J. H.; Abdiha, E.; Sartakov, B. G.; Meijer, G.; Eibenberger, S.: Full quantum state control of chiral molecules. (2024)

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)

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)

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

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

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

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)

Neumann, F.; Margraf, J.; Reuter, K.; Bruix, A.: Interplay between shape and composition in bimetallic nanoparticles revealed by an efficient optimal-exchange optimization algorithm. (2021)