Publications of Matthias Scheffler

Journal Article (591)

2024
Journal Article
Miyazaki, R.; Belthle, K. S.; Tüysüz, H.; Foppa, L.; Scheffler, M.: Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data. Journal of the American Chemical Society 146 (8), pp. 5433 - 5444 (2024)
Journal Article
Bi, S.; Carbogno, C.; Zhang, I. Y.; Scheffler, M.: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. The Journal of Chemical Physics 160 (3), 034106 (2024)
2023
Journal Article
Dean, J.; Scheffler, M.; Purcell, T.; Barabash, S. V.; Bhowmik, R.; Bazhirov, T.: Interpretable Machine Learning for Materials Design. Journal of Materials Research 38 (20), pp. 4477 - 4496 (2023)
Journal Article
Purcell, T.; Scheffler, M.; Ghiringhelli, L. M.: Recent advances in the SISSO method and their implementation in the SISSO++ Code. The Journal of Chemical Physics 159 (11), 114110 (2023)
Journal Article
Langer, M. F.; Knoop, F.; Carbogno, C.; Scheffler, M.; Rupp, M.: Heat flux for semilocal machine-learning potentials. Physical Review B 108 (10), L100302 (2023)
Journal Article
Purcell, T.; Scheffler, M.; Ghiringhelli, L. M.; Carbogno, C.: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials 9, 112 (2023)
Journal Article
Knoop, F.; Purcell, T.; Scheffler, M.; Carbogno, C.: Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 130 (23), 236301 (2023)
Journal Article
Knoop, F.; Scheffler, M.; Carbogno, C.: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 107 (22), 224304 (2023)
Journal Article
Foppa, L.; Rüther, F.; Geske, M.; Koch, G.; Girgsdies, F.; Kube, P.; Carey, S.; Hävecker, M.; Timpe, O.; Tarasov, A. et al.; Scheffler, M.; Rosowski, F.; Schlögl, R.; Trunschke, A.: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation. Journal of the American Chemical Society 145 (6), pp. 3427 - 3442 (2023)
2022
Journal Article
Bowker, M.; DeBeer, S.; Dummer, N. F.; Hutchings, G. J.; Scheffler, M.; Schüth, F.; Taylor, S. H.; Tüysüz, H.: Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT). Angewandte Chemie 134 (50), e202209016 (2022)
Journal Article
Bowker, M.; DeBeer, S.; Dummer, N. F.; Hutchings, G. J.; Scheffler, M.; Schüth, F.; Taylor, S. H.; Tüysüz, H.: Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT). Angewandte Chemie International Edition 61 (50), e202209016 (2022)
Journal Article
Sbailò, L.; Fekete, Á.; Ghiringhelli, L. M.; Scheffler, M.: The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 8, 250 (2022)
Journal Article
Regler, B.; Scheffler, M.; Ghiringhelli, L. M.: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), pp. 1815 - 1864 (2022)
Journal Article
Kulik, H. J.; Hammerschmidt, T.; Schmidt, J.; Botti, S.; Marques, M. A. L.; Boley, M.; Scheffler, M.; Todorović, M.; Rinke, P.; Oses, C. et al.; Smolyanyuk, A.; Curtarolo, S.; Tkatchenko, A.; Bartók, A. P.; Manzhos, S.; Ihara, M.; Carrington, T.; Behler, J.; Isayev, O.; Veit, M.; Grisafi, A.; Nigam, J.; Ceriotti, M.; Schütt, K. T.; Westermayr, J.; Gastegger, M.; Maurer, R. J.; Kalita, B.; Burke, K.; Nagai, R.; Akashi, R.; Sugino, O.; Hermann, J.; Noé, F.; Pilati, S.; Draxl, C.; Kuban, M.; Rigamonti, S.; Scheidgen, M.; Esters, M.; Hicks, D.; Toher, C.; Balachandran, P. V.; Tamblyn, I.; Whitelam, S.; Bellinger, C.; Ghiringhelli, L. M.: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022)
Journal Article
Foppa, L.; Purcell, T.; Levchenko, S. V.; Scheffler, M.; Ghiringhelli, L. M.: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022)
Journal Article
Moerman, E.; Hummel, F.; Grüneis, A.; Irmler, A.; Scheffler, M.: Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions. The Journal of Open Source Software 7 (4), 4040 (2022)
Journal Article
Zhou, Y.; Zhu, C.; Scheffler, M.; Ghiringhelli, L. M.: Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100). Physical Review Letters 128 (24), 246101 (2022)
Journal Article
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)
Journal Article
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)
Journal Article
Purcell, T.; Scheffler, M.; Carbogno, C.; Ghiringhelli, L. M.: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022)
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