Publications of Matthias Scheffler
All genres
Journal Article (593)
1.
Journal Article
Roadmap on Data-Centric Materials Science. Modelling and Simulation in Materials Science and Engineering (2024)
2.
Journal Article
146 (8), pp. 5433 - 5444 (2024)
Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data. Journal of the American Chemical Society 3.
Journal Article
160 (3), 034106 (2024)
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. The Journal of Chemical Physics 4.
Journal Article
38 (20), pp. 4477 - 4496 (2023)
Interpretable Machine Learning for Materials Design. Journal of Materials Research 5.
Journal Article
159 (11), 114110 (2023)
Recent advances in the SISSO method and their implementation in the SISSO++ Code. The Journal of Chemical Physics 6.
Journal Article
31 (6), 063301 (2023)
Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering 7.
Journal Article
108 (10), L100302 (2023)
Heat flux for semilocal machine-learning potentials. Physical Review B 8.
Journal Article
9, 112 (2023)
Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials 9.
Journal Article
130 (23), 236301 (2023)
Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 10.
Journal Article
107 (22), 224304 (2023)
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 11.
Journal Article
145 (6), pp. 3427 - 3442 (2023)
Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation. Journal of the American Chemical Society 12.
Journal Article
134 (50), e202209016 (2022)
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 13.
Journal Article
61 (50), e202209016 (2022)
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 14.
Journal Article
8, 250 (2022)
The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 15.
Journal Article
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), pp. 1815 - 1864 (2022)
16.
Journal Article
4 (2), 023004 (2022)
Roadmap on Machine learning in electronic structure. Electronic Structure 17.
Journal Article
129 (5), 0545301 (2022)
Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 18.
Journal Article
7 (4), 4040 (2022)
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions. The Journal of Open Source Software 19.
Journal Article
128 (24), 246101 (2022)
Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100). Physical Review Letters 20.
Journal Article
604 (7907), pp. 635 - 642 (2022)
FAIR data enabling new horizons for materials research. Nature