Publications of Matthias Scheffler
All genres
Journal Article (580)
1.
Journal Article
Miyazaki, R., , , L. Foppa and 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).
2.
Journal Article
Bi, S., C. Carbogno, and 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).
3.
Journal Article
M. Scheffler, T. Purcell, , and : Interpretable Machine Learning for Materials Design. Journal of Materials Research 38 (20), 4477–4496 (2023).
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Journal Article
Purcell, T., M. Scheffler and 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).
5.
Journal Article
Langer, M.F., F. Knoop, C. Carbogno, M. Scheffler and M. Rupp: Heat flux for semilocal machine-learning potentials. Physical Review B 108 (10), L100302 (2023).
6.
Journal Article
Purcell, T., M. Scheffler, L.M. Ghiringhelli and C. Carbogno: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials 9, 112 (2023).
7.
Journal Article
Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 130 (23), 236301 (2023).
8.
Journal Article
Knoop, F., M. Scheffler and C. Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 107 (22), 224304 (2023).
9.
Journal Article
Foppa, L., , , G. Koch, F. Girgsdies, P. Kube, S. Carey, M. Hävecker, O. Timpe, A. Tarasov, M. Scheffler, , R. Schlögl and 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).
10.
Journal Article
M. Scheffler, , and : 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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Journal Article
M. Scheffler, , and : 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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Journal Article
L.M. Ghiringhelli and 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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M. Scheffler, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , and L.M. Ghiringhelli: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022).
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Journal Article
Foppa, L., T. Purcell, , M. Scheffler and L.M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022).
15.
Journal Article
Moerman, E., , , and 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).
16.
Journal Article
Zhou, Y., C. Zhu, M. Scheffler and L.M. Ghiringhelli: 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).
17.
Journal Article
Scheffler, M., , , , , , , , , , , , and C. Draxl: FAIR data enabling new horizons for materials research. Nature 604 (7907), 635–642 (2022).
18.
Journal Article
Purcell, T., M. Scheffler, C. Carbogno and 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).
19.
Journal Article
Foppa, L., C.A. Sutton, L.M. Ghiringhelli, , , , and M. Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), 2233–2232 (2022).
20.
Journal Article
Mazheika, A., Y. Wang, , , , L.M. Ghiringhelli, and M. Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides. Nature Communications 13, 419 (2022).