Publikationen von Matthias Scheffler
Alle Typen
Zeitschriftenartikel (591)
1.
Zeitschriftenartikel
146 (8), S. 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 2.
Zeitschriftenartikel
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 3.
Zeitschriftenartikel
38 (20), S. 4477 - 4496 (2023)
Interpretable Machine Learning for Materials Design. Journal of Materials Research 4.
Zeitschriftenartikel
159 (11), 114110 (2023)
Recent advances in the SISSO method and their implementation in the SISSO++ Code. The Journal of Chemical Physics 5.
Zeitschriftenartikel
108 (10), L100302 (2023)
Heat flux for semilocal machine-learning potentials. Physical Review B 6.
Zeitschriftenartikel
9, 112 (2023)
Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials 7.
Zeitschriftenartikel
130 (23), 236301 (2023)
Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters 8.
Zeitschriftenartikel
107 (22), 224304 (2023)
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 9.
Zeitschriftenartikel
145 (6), S. 3427 - 3442 (2023)
Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation. Journal of the American Chemical Society 10.
Zeitschriftenartikel
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 11.
Zeitschriftenartikel
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 12.
Zeitschriftenartikel
8, 250 (2022)
The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 13.
Zeitschriftenartikel
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), S. 1815 - 1864 (2022)
14.
Zeitschriftenartikel
4 (2), 023004 (2022)
Roadmap on Machine learning in electronic structure. Electronic Structure 15.
Zeitschriftenartikel
129 (5), 0545301 (2022)
Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 16.
Zeitschriftenartikel
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 17.
Zeitschriftenartikel
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 18.
Zeitschriftenartikel
604 (7907), S. 635 - 642 (2022)
FAIR data enabling new horizons for materials research. Nature 19.
Zeitschriftenartikel
8, 69 (2022)
Numerical quality control for DFT-based materials databases. npj Computational Materials 20.
Zeitschriftenartikel
7 (71), 3960 (2022)
SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software