Publications of Matthias Scheffler

Journal Article (578)

2022
Journal Article
Carbogno, Christian, … Matthias Scheffler: Numerical quality control for DFT-based materials databases.
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Foppa, Lucas, … Luca M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites.
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Foppa, Lucas, … Matthias Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence.
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Kulik, H.J., … Luca M. Ghiringhelli: Roadmap on Machine learning in electronic structure.
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Mazheika, Aliaksei, … Matthias Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides.
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Moerman, Evgeny, … Matthias Scheffler: Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions.
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Purcell, Thomas, … Luca M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach.
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Regler, Benjamin, … Luca M. Ghiringhelli: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions.
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Scheffler, Matthias, … Claudia Draxl: FAIR data enabling new horizons for materials research.
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Zhou, Yuanyuan, … Luca M. Ghiringhelli: Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100).
2021
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Andersen, Casper W., … Xiaoyu Yang: OPTIMADE, an API for exchanging materials data.
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Foppa, Lucas, … Matthias Scheffler: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence.
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Kokott, Sebastian, … Matthias Scheffler: GIMS: Graphical Interface for Materials Simulations.
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Ren, Xinguo, … Matthias Scheffler: All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks.
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Schmidt-Mende, Lukas, … Claudia Draxl: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices.
2020
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Cao, Guohua, … Zhenyu Zhang: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites.
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Janke, Svenja Maria, … Volker Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory.
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Knoop, Florian, … Christian Carbogno: Anharmonicity measure for materials.
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Knoop, Florian, … Christian Carbogno: FHI-vibes: Ab Initio Vibrational Simulations.
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Sutton, Christopher A., … Matthias Scheffler: Identifying domains of applicability of machine learning models for materials science.
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