Publikationen von Matthias Scheffler
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Zeitschriftenartikel (591)
2024
Zeitschriftenartikel
Bi, S., C. Carbogno, und M. Scheffler: 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).
Zeitschriftenartikel
Miyazaki, R., , , L. Foppa und M. Scheffler: 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), 5433–5444 (2024).
2023
Zeitschriftenartikel
M. Scheffler, T. Purcell, , und : Interpretable Machine Learning for Materials Design. Journal of Materials Research 38 (20), 4477–4496 (2023).
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Zeitschriftenartikel
Foppa, L., , , G. Koch, F. Girgsdies, P. Kube, S. Carey, M. Hävecker, O. Timpe, A. Tarasov, M. Scheffler, , R. Schlögl und A. Trunschke: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation. Journal of the American Chemical Society 145 (6), 3427–3442 (2023).
Zeitschriftenartikel
Knoop, F., T. Purcell, M. Scheffler und C. Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 130 (23), 236301 (2023).
Zeitschriftenartikel
Knoop, F., M. Scheffler und C. Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 107 (22), 224304 (2023).
Zeitschriftenartikel
Langer, M.F., F. Knoop, C. Carbogno, M. Scheffler und M. Rupp: Heat flux for semilocal machine-learning potentials. Physical Review B 108 (10), L100302 (2023).
Zeitschriftenartikel
Purcell, T., M. Scheffler und L.M. Ghiringhelli: Recent advances in the SISSO method and their implementation in the SISSO++ Code. The Journal of Chemical Physics 159 (11), 114110 (2023).
Zeitschriftenartikel
Purcell, T., M. Scheffler, L.M. Ghiringhelli und C. Carbogno: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials 9, 112 (2023).
2022
Zeitschriftenartikel
M. Scheffler, , und : 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).
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Zeitschriftenartikel
M. Scheffler, , und : 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).
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Zeitschriftenartikel
Carbogno, C., , B. Bieniek, C. Draxl, L.M. Ghiringhelli, , , , , , , und M. Scheffler: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022).
Zeitschriftenartikel
Foppa, L., T. Purcell, , M. Scheffler und L.M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022).
Zeitschriftenartikel
Foppa, L., C.A. Sutton, L.M. Ghiringhelli, , , , und M. Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), 2233–2232 (2022).
Zeitschriftenartikel
M. Scheffler, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , und L.M. Ghiringhelli: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022).
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Zeitschriftenartikel
Mazheika, A., Y. Wang, , , , L.M. Ghiringhelli, und M. Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides. Nature Communications 13, 419 (2022).
Zeitschriftenartikel
Moerman, E., , , und M. Scheffler: 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).
Zeitschriftenartikel
Purcell, T., M. Scheffler, C. Carbogno und L.M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022).
Zeitschriftenartikel
Regler, B., M. Scheffler und L.M. Ghiringhelli: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), 1815–1864 (2022).
Zeitschriftenartikel
L.M. Ghiringhelli und M. Scheffler: The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 8, 250 (2022).
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