Publications of Matthias Scheffler

Journal Article (591)

2024
Journal Article
R. Miyazaki, K.S. Belthle, H. Tüysüz, 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).
Journal Article
S. Bi, C. Carbogno, I.Y. Zhang 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).
2023
Journal Article
J. Dean, M. Scheffler, T. Purcell, S.V. Barabash, R. Bhowmik and T. Bazhirov: Interpretable Machine Learning for Materials Design. Journal of Materials Research 38 (20), 4477–4496 (2023).
Journal Article
T. Purcell, 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).
Journal Article
M.F. Langer, F. Knoop, C. Carbogno, M. Scheffler and M. Rupp: Heat flux for semilocal machine-learning potentials. Physical Review B 108 (10), L100302 (2023).
Journal Article
T. Purcell, 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).
Journal Article
F. Knoop, T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 130 (23), 236301 (2023).
Journal Article
F. Knoop, 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).
Journal Article
L. Foppa, Rüther Frederik, M. Geske, G. Koch, F. Girgsdies, P. Kube, S. Carey, M. Hävecker, O. Timpe, A. Tarasov, M. Scheffler, F. Rosowski, 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).
2022
Journal Article
M. Bowker, S. DeBeer, N.F. Dummer, G.J. Hutchings, M. Scheffler, F. Schüth, S.H. Taylor and H. Tüysüz: 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
M. Bowker, S. DeBeer, N.F. Dummer, G.J. Hutchings, M. Scheffler, F. Schüth, S.H. Taylor and H. Tüysüz: 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
L. Sbailò, Á. Fekete, 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).
Journal Article
B. Regler, M. Scheffler and L.M. Ghiringhelli: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), 1815–1864 (2022).
Journal Article
H.J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A.P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.T. Schütt, J. Westermayr, M. Gastegger, R.J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P.V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger and L.M. Ghiringhelli: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022).
Journal Article
L. Foppa, T. Purcell, S.V. Levchenko, 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).
Journal Article
E. Moerman, F. Hummel, A. Grüneis, A. Irmler 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).
Journal Article
Y. Zhou, 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).
Journal Article
M. Scheffler, 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).
Journal Article
C. Carbogno, 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).
Journal Article
T. Purcell, 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).
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