Publications of Matthias Scheffler
All genres
Journal Article (609)
2023
Journal Article
108 (10), L100302 (2023)
Heat flux for semilocal machine-learning potentials. Physical Review B
Journal Article
9, 112 (2023)
Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials
Journal Article
130 (23), 236301 (2023)
Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters
Journal Article
: Electronic Impurity Doping of a 2D Hybrid Lead Iodide Perovskite by Bi and Sn. PRX Energy 2 (2), 023010 (2023)
Journal Article
107 (22), 224304 (2023)
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B
Journal Article
: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation. Journal of the American Chemical Society 145 (6), pp. 3427 - 3442 (2023)
2022
Journal Article
: DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics 24 (47), pp. 28700 - 28781 (2022)
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
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
Journal Article
8, 250 (2022)
The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials
Journal Article
36 (5), pp. 1815 - 1864 (2022)
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery
Journal Article
: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022)
Journal Article
129 (5), 0545301 (2022)
Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters
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
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
Journal Article
: FAIR data enabling new horizons for materials research. Nature 604 (7907), pp. 635 - 642 (2022)
Journal Article
: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022)
Journal Article
7 (71), 3960 (2022)
SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software
Journal Article
12 (4), pp. 2233 - 2232 (2022)
Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis
Journal Article
13, 419 (2022)
Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides. Nature Communications