Publications of Matthias Scheffler
All genres
Journal Article (604)
21.
Journal Article
107 (22), 224304 (2023)
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 22.
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)
23.
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 24.
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 25.
Journal Article
8, 250 (2022)
The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 26.
Journal Article
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), pp. 1815 - 1864 (2022)
27.
Journal Article
: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022)
28.
Journal Article
129 (5), 0545301 (2022)
Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 29.
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 30.
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 31.
Journal Article
: FAIR data enabling new horizons for materials research. Nature 604 (7907), pp. 635 - 642 (2022)
32.
Journal Article
: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022)
33.
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 34.
Journal Article
12 (4), pp. 2233 - 2232 (2022)
Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 35.
Journal Article
13, 419 (2022)
Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides. Nature Communications 36.
Journal Article
: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 46 (11), pp. 1016 - 1026 (2021)
37.
Journal Article
: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 9 (10), 109202 (2021)
38.
Journal Article
: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)
39.
Journal Article
5 (1), 013807 (2021)
All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. Physical Review Materials 40.
Journal Article
6 (57), 2767 (2021)
GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software