Publications of Claudia Draxl

Aggoune, W.; Eljarrat, A.; Nabok, D.; Irmscher, K.; Zupancic, M.; Galazka, Z.; Albrecht, M.; Koch, C.; Draxl, C.: A consistent picture of excitations in cubic BaSnO₃ revealed by combining theory and experiment. Communications Materials 3, 12 (2022)

Carbogno, C.; Thygesen, K. S.; Bieniek, B.; Draxl, C.; Ghiringhelli, L. M.; Gulans, A.; Hofmann, O. T.; Jacobsen, K. W.; Lubeck, S.; Mortensen, J. J. et al.; Strange, M.; Wruss, E.; Scheffler, M.: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022)

Hoock, B.; Rigamonti, S.; Draxl, C.: Advancing descriptor search in materials science: feature engineering and selection strategies. New Journal of Physics 24 (11), 113049 (2022)

Scheffler, M.; Aeschlimann, M.; Albrecht, M.; Bereau, T.; Bungartz, H.-J.; Felser, C.; Greiner, M.; Groß, A.; Koch, C. T.; Kremer, K. et al.; Nagel, W. E.; Scheidgen, M.; Wöll, C.; Draxl, C.: FAIR data enabling new horizons for materials research. Nature 604 (7907), pp. 635 - 642 (2022)

Teale, A. M.; Helgaker, T.; Savin, A.; Adamo, C.; Aradi, B.; Arbuznikov, A. V.; Ayers, P. W.; Baerends, E. J.; Barone, V.; Calaminici, P. et al.; Cancès, E.; Carter, E. A.; Chattaraj, P. K.; Chermette, H.; Ciofini, I.; Crawford, T. D.; Proft, F. D.; Dobson, J. F.; Draxl, C.; Frauenheim, T.; Fromager, E.; Fuentealba, P.; Gagliardi, L.; Galli, G.; Gao, J.; Geerlings, P.; Gidopoulos, N.; Gill, P. M. W.; Gori-Giorgi, P.; Görling, A.; Gould, T.; Grimme, S.; Gritsenko, O.; Jensen, H. J. A.; Johnson, E. R.; Jones, R. O.; Kaupp, M.; Köster, A. M.; Kronik, L.; Krylov, A. I.; Kvaal, S.; Laestadius, A.; Levy, M.; Lewin, M.; Liu, S.; Loos, P.-F.; Maitra, N. T.; Neese, F.; Perdew, J. P.; Pernal, K.; Pernot, P.; Piecuch, P.; Rebolini, E.; Reining, L.; Romaniello, P.; Ruzsinszky, A.; Salahub, D. R.; Scheffler, M.; Schwerdtfeger, P.; Staroverov, V. N.; Sun, J.; Tellgren, E.; Tozer, D. J.; Trickey, S. B.; Ullrich, C. A.; Vela, A.; Vignale, G.; Wesolowski, T. A.; Xu, X.; Yang, W.: DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics 24 (47), pp. 28700 - 28781 (2022)

Schmidt-Mende, L.; Dyakonov, V.; Olthof, S.; Ünlü, F.; Lê, K. M. T.; Mathur, S.; Karabanov, A. D.; Lupascu, D. C.; Herz, L. M.; Hinderhofer, A. et al.; Schreiber, F.; Chernikov, A.; Egger, D. A.; Shargaieva, O.; Cocchi, C.; Unger, E.; Saliba, M.; Byranvand, M. M.; Kroll, M.; Nehm, F.; Leo, K.; Redinger, A.; Höcker, J.; Kirchartz, T.; Warby, J.; Gutierrez-Partida, E.; Neher, D.; Stolterfoht, M.; Würfel, U.; Unmüssig, M.; Herterich, J.; Baretzky, C.; Mohanraj, J.; Thelakkat, M.; Maheu, C.; Jaegermann, W.; Mayer, T.; Rieger, J.; Fauster, T.; Niesner, D.; Yang, F.; Albrecht, S.; Riedl, T.; Fakharuddin, A.; Vasilopoulou, M.; Vaynzof, Y.; Moia, D.; Maier, J.; Franckevičius, M.; Gulbinas, V.; Kerner, R. A.; Zhao, L.; Rand, B. P.; Glück, N.; Bein, T.; Matteocci, F.; Castriotta, L. A.; Carlo, A. D.; Scheffler, M.; Draxl, C.: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 9 (10), 109202 (2021)

Fu, Q.; Wu, F.; Wang, B.; Bu, Y.; Draxl, C.: Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation. ACS Applied Materials and Interfaces 12 (35), pp. 39352 - 39361 (2020)

Trunschke, A.; Draxl, C.; Schlögl, R.; Scheffler, M.: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (2020)

Draxl, C.: Artificial intelligence in materials science - hype or revolution? SPG Mitteilungen 59, p. 23 - 23 (2019)

Draxl, C.; Scheffler, M.: The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. JPhys Materials 2 (3), 036001 (2019)

Draxl, C.; Scheffler, M.: NOMAD: The FAIR concept for big data-driven materials science. MRS Bulletin 43 (9), pp. 676 - 682 (2018)

Scheffler, M.; Draxl, C.: Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft, 12090594 (2018)

Troppenz, M.; Rigamonti, S.; Draxl, C.: Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba₈Al_xSi_46–x and Sr₈Al_xSi_46–x. Chemistry of Materials 29 (6), pp. 2414 - 2424 (2017)

Draxl, C.; Scheidgen, M.; Zastrow, T.; Ritz, R.; Lederer, H.; Heinzel, S.; Scheffler, M.: The NOMAD Laboratory. In: High-Performance Computing and Data Science in the Max Planck Society, pp. 50 - 51. Max Planck Computing and Data Facility, Garching (2021)

Draxl, C.; Scheffler, M.: Big-Data-Driven Materials Science and its FAIR Data Infrastructure. In: Handbook of Materials Modeling, pp. 49 - 73 (Eds. Andreoni, W.; Yip, S.). Springer, Cham (2020)

Draxl, C.: Theoretical Spectroscopy of Complex System: Fundamentals and Challenges. PERSEPHONe & SMART-X Winter School 2023, Bormio, Italy (2023)

Draxl, C.: Unsupervised Learning for Insight Into High-Throughput Calculations. Winter School in III-Sb Applications, Non-Volatile memories - A modelling perspective, Berlin, Germany (2023)

Draxl, C.: Level Alignment and Excitations at Heterointerfaces. 35th International Winterschool on Electronic Properties of Novel Materials (IWEPNM 2023), Kirchberg, Austria (2023)

Draxl, C.: Interweaving Synthesis, Theory, Experiment, Devices, Data Tools, and Machine Learning for Exploring Materials: Example of Halide Perovskites. 2023 MRS Spring Meeting & Exhibit, San Francisco, CA, USA (2023)

Draxl, C.: Combining Cluster Expansion and Machine Learning Towards Non-Linear Modeling and Classification. 2023 MRS Spring Meeting & Exhibit, San Francisco, CA, USA (2023)