Publications of Claudia Draxl

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

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

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

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

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

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

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

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

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

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

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

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

Troppenz, M., S. Rigamonti and C. Draxl: 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), 2414–2424 (2017).

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

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

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