Publications of Matthias Scheffler
All genres
Journal Article (591)
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
Journal Article
46 (11), pp. 1016 - 1026 (2021)
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin
Journal Article
9 (10), 109202 (2021)
Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials
Journal Article
8, 217 (2021)
OPTIMADE, an API for exchanging materials data. Scientific Data
Journal Article
5 (1), 013807 (2021)
All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. Physical Review Materials
Journal Article
6 (57), 2767 (2021)
GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software
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
Journal Article
5 (56), 2671 (2020)
FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software
Journal Article
63 (19-20), pp. 1683 - 1699 (2020)
Towards Experimental Handbooks in Catalysis. Topics in Catalysis
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
Journal Article
11, 4428 (2020)
Identifying domains of applicability of machine learning models for materials science. Nature Communications
Journal Article
4 (8), 083809 (2020)
Anharmonicity measure for materials. Physical Review Materials
Journal Article
102 (4), 045126 (2020)
Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B
Journal Article
4 (3), 034204 (2020)
Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials
Journal Article
2019, 11659628 (2020)
Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft
Journal Article
5, 123 (2019)
Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials
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
Journal Article
5, 111 (2019)
Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials
Journal Article
100 (17), 174106 (2019)
Determining surface phase diagrams including anharmonic effects. Physical Review B