Publications of Matthias Scheffler
All genres
Journal Article (599)
Journal Article
21 (4), pp. 1865 - 1878 (2025)
Finite-Size Effects in Periodic EOM-CCSD for Ionization Energies and Electron Affinities: Convergence Rate and Extrapolation to the Thermodynamic Limit. Journal of Chemical Theory and Computation
Journal Article
64 (6), e202417812 (2025)
CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence. Angewandte Chemie International Edition
Journal Article
9 (1), 013801 (2025)
Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials
Journal Article
14 (23), pp. 6924 - 6933 (2024)
Vibrational frequencies utilized for the assessment of exchange-correlation functionals in the description of metal-adsorbate systems: C2H2 and C2H4 on transition-metal surfaces. Catalysis Science & Technology
Journal Article
110 (23), 235202 (2024)
Carrier Mobility of Strongly Anharmonic Materials from First Principles. Physical Review B
Journal Article
32 (6), 063301 (2024)
Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering
Journal Article
161 (2), 024112 (2024)
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics
Journal Article
146 (8), pp. 5433 - 5444 (2024)
Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data. Journal of the American Chemical Society
Journal Article
160 (3), 034106 (2024)
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. The Journal of Chemical Physics
Journal Article
38 (20), pp. 4477 - 4496 (2023)
Interpretable Machine Learning for Materials Design. Journal of Materials Research
Journal Article
159 (11), 114110 (2023)
Recent advances in the SISSO method and their implementation in the SISSO++ Code. The Journal of Chemical Physics
Journal Article
31 (6), 063301 (2023)
Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering
Journal Article
108 (10), L100302 (2023)
Heat flux for semilocal machine-learning potentials. Physical Review B
Journal Article
9, 112 (2023)
Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Computational Materials
Journal Article
130 (23), 236301 (2023)
Anharmonicity in Thermal Insulators: An Analysis from First Principles. Physical Review Letters
Journal Article
107 (22), 224304 (2023)
Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B
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
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
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
Journal Article
8, 250 (2022)
The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials