Publikationen von Matthias Scheffler
Alle Typen
Zeitschriftenartikel (609)
1.
Zeitschriftenartikel
15, S. 12652 - 12665 (2025)
Modeling Time-On-Stream Catalyst Reactivity in the Selective Hydrogenation of Concentrated Acetylene Streams under Industrial Conditions via Experiments and AI. ACS Catalysis 2.
Zeitschriftenartikel
2025 (7), S. 1944 - 1973 (2025)
Atomate2: modular workflows for materials science. Digital Discovery 3.
Zeitschriftenartikel
Coherent collections of rules describing exceptional materials identified with a multi-objective optimization of subgroups. Digital Discovery (2025)
4.
Zeitschriftenartikel
162 (22), 224103 (2025)
Efficient computation of the long-range exact exchange using an extended screening function. The Journal of Chemical Physics 5.
Zeitschriftenartikel
9 (6), 063801 (2025)
Accelerating the training and improving the reliability of machine-learned interatomic potentials for strongly anharmonic materials through active learning. Physical Review Materials 6.
Zeitschriftenartikel
11, 150 (2025)
Materials-discovery workflow guided by symbolic regression for identifying acid-stable oxides for electrocatalysis. npj Computational Materials 7.
Zeitschriftenartikel
111 (12), L121202 (2025)
Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids. Physical Review B 8.
Zeitschriftenartikel
21 (4), S. 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 9.
Zeitschriftenartikel
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 10.
Zeitschriftenartikel
9 (1), 013801 (2025)
Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials 11.
Zeitschriftenartikel
14 (23), S. 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 12.
Zeitschriftenartikel
110 (23), 235202 (2024)
Carrier Mobility of Strongly Anharmonic Materials from First Principles. Physical Review B 13.
Zeitschriftenartikel
32 (6), 063301 (2024)
Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 14.
Zeitschriftenartikel
161 (2), 024112 (2024)
Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics 15.
Zeitschriftenartikel
AI guided workflows for efficiently screening the materials space. Coshare Science (2), cs.202403.129 (2024)
16.
Zeitschriftenartikel
146 (8), S. 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 17.
Zeitschriftenartikel
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 18.
Zeitschriftenartikel
38 (20), S. 4477 - 4496 (2023)
Interpretable Machine Learning for Materials Design. Journal of Materials Research 19.
Zeitschriftenartikel
159 (11), 114110 (2023)
Recent advances in the SISSO method and their implementation in the SISSO++ Code. The Journal of Chemical Physics 20.
Zeitschriftenartikel
31 (6), 063301 (2023)
Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering