Publications of Matthias Scheffler
All genres
Journal Article (592)
2024
Journal Article
Christian Carbogno, , , , Ralph Ernstorfer, , Lucas Foppa, , , , Luca M. Ghiringhelli, , , , , , , , , Sebastian Kokott, , , , Andreas Leitherer, , , , , , , , , , , Thomas Purcell, , , , , , , , , , , , , , Annette Trunschke, , , , , , and Matthias Scheffler: , , , , , Roadmap on Data-Centric Materials Science.
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Bi, Sheng, Christian Carbogno, and Matthias Scheffler: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.
Journal Article
Miyazaki, Ray, , , Lucas Foppa and Matthias Scheffler: Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data.
2023
Journal Article
Matthias Scheffler, Thomas Purcell, , and : , Interpretable Machine Learning for Materials Design.
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Foppa, Lucas, , , Gregor Koch, Frank Girgsdies, Pierre Kube, Spencer Carey, Michael Hävecker, Olaf Timpe, Andrey Tarasov, Matthias Scheffler, , Robert Schlögl and Annette Trunschke: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation.
Journal Article
Sebastian Kokott, , , , , , , , , , Mariana Rossi, , Matthias Scheffler, , , , , , , and : , , , , , , , , , , , , , , , , , , , , Roadmap on electronic structure codes in the exascale era.
Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles.
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Knoop, Florian, Matthias Scheffler and Christian Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation.
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Langer, Marcel Florin, Florian Knoop, Christian Carbogno, Matthias Scheffler and Matthias Rupp: Heat flux for semilocal machine-learning potentials.
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Purcell, Thomas, Matthias Scheffler and Luca M. Ghiringhelli: Recent advances in the SISSO method and their implementation in the SISSO++ Code.
Journal Article
Purcell, Thomas, Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence.
2022
Journal Article
Matthias Scheffler, , and : , , , , Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT).
Journal Article
Matthias Scheffler, , and : , , , , Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT).
Journal Article
Carbogno, Christian, , Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, , , , , , , and Matthias Scheffler: Numerical quality control for DFT-based materials databases.
Journal Article
Foppa, Lucas, Thomas Purcell, , Matthias Scheffler and Luca M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites.
Journal Article
Foppa, Lucas, Christopher A. Sutton, Luca M. Ghiringhelli, , , , and Matthias Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence.
Journal Article
Matthias Scheffler, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , and Luca M. Ghiringhelli: , , , , , , Roadmap on Machine learning in electronic structure.
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Mazheika, Aliaksei, Yanggang Wang, , , , Luca M. Ghiringhelli, and Matthias Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides.
Journal Article
Moerman, Evgeny, , , and Matthias Scheffler: Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions.
Journal Article
Purcell, Thomas, Matthias Scheffler, Christian Carbogno and Luca M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach.