Publications of Matthias Scheffler
All genres
Journal Article (591)
21.
Journal Article
12 (4), pp. 2233 - 2232 (2022)
Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 22.
Journal Article
13, 419 (2022)
Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides. Nature Communications 23.
Journal Article
46 (11), pp. 1016 - 1026 (2021)
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 24.
Journal Article
9 (10), 109202 (2021)
Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 25.
Journal Article
8, 217 (2021)
OPTIMADE, an API for exchanging materials data. Scientific Data 26.
Journal Article
5 (1), 013807 (2021)
All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. Physical Review Materials 27.
Journal Article
6 (57), 2767 (2021)
GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software 28.
Journal Article
4 (12), 125001 (2020)
Investigating the ranges of (meta)stable phase formation in (InxGa1−x)2O3: Impact of the cation coordination. Physical Review Materials 29.
Journal Article
5 (56), 2671 (2020)
FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 30.
Journal Article
63 (19-20), pp. 1683 - 1699 (2020)
Towards Experimental Handbooks in Catalysis. Topics in Catalysis 31.
Journal Article
2 (3), 035002 (2020)
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 32.
Journal Article
11, 4428 (2020)
Identifying domains of applicability of machine learning models for materials science. Nature Communications 33.
Journal Article
4 (8), 083809 (2020)
Anharmonicity measure for materials. Physical Review Materials 34.
Journal Article
102 (4), 045126 (2020)
Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 35.
Journal Article
4 (3), 034204 (2020)
Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 36.
Journal Article
2019, 11659628 (2020)
Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 37.
Journal Article
5, 123 (2019)
Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 38.
Journal Article
1 (3), 033153 (2019)
Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission. Physical Review Research 39.
Journal Article
5, 111 (2019)
Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 40.
Journal Article
100 (17), 174106 (2019)
Determining surface phase diagrams including anharmonic effects. Physical Review B