Publications of Matthias Scheffler
All genres
Journal Article (605)
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
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 23.
Journal Article
24 (47), pp. 28700 - 28781 (2022)
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics 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
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 26.
Journal Article
8, 250 (2022)
The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 27.
Journal Article
36 (5), pp. 1815 - 1864 (2022)
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery 28.
Journal Article
4 (2), 023004 (2022)
Roadmap on Machine learning in electronic structure. Electronic Structure 29.
Journal Article
129 (5), 0545301 (2022)
Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 30.
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 31.
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 32.
Journal Article
604 (7907), pp. 635 - 642 (2022)
FAIR data enabling new horizons for materials research. Nature 33.
Journal Article
8, 69 (2022)
Numerical quality control for DFT-based materials databases. npj Computational Materials 34.
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 35.
Journal Article
12 (4), pp. 2233 - 2232 (2022)
Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 36.
Journal Article
13, 419 (2022)
Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides. Nature Communications 37.
Journal Article
46 (11), pp. 1016 - 1026 (2021)
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 38.
Journal Article
9 (10), 109202 (2021)
Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 39.
Journal Article
8, 217 (2021)
OPTIMADE, an API for exchanging materials data. Scientific Data 40.
Journal Article
5 (1), 013807 (2021)
All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. Physical Review Materials