Publications of Matthias Scheffler
All genres
Journal Article (609)
2025
Journal Article
G. Bellini, G. Koch, F. Girgsdies, J. Dong, S. Carey, O. Timpe, , M. Scheffler, R. Schlögl, L. Foppa and A. Trunschke: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence. Angewandte Chemie International Edition 64 (6), e202417812 (2025).
Journal Article
L. Foppa and M. Scheffler: Coherent collections of rules describing exceptional materials identified with a multi-objective optimization of subgroups. Digital Discovery, in press.
Journal Article
M. Scheffler, , , A. Sobolev, , , , , , , , , , , , and : Atomate2: modular workflows for materials science. , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , Digital Discovery 2025 (7), 1944–1973 (2025).
Journal Article
K. Kang, T. Purcell, C. Carbogno and M. Scheffler: Accelerating the training and improving the reliability of machine-learned interatomic potentials for strongly anharmonic materials through active learning. Physical Review Materials 9 (6), 063801 (2025).
Journal Article
S. Kokott, V. Blum and M. Scheffler: Efficient computation of the long-range exact exchange using an extended screening function. The Journal of Chemical Physics 162 (22), 224103 (2025).
Journal Article
M. Scheffler and L. Foppa: Modeling Time-On-Stream Catalyst Reactivity in the Selective Hydrogenation of Concentrated Acetylene Streams under Industrial Conditions via Experiments and AI. , , , , , , ACS Catalysis 15, 12652–12665 (2025).
Journal Article
E. Moerman, , , , , and M. Scheffler: 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 21 (4), 1865–1878 (2025).
Journal Article
E. Moerman, , , , , , , , M. Scheffler and : Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids. Physical Review B 111 (12), L121202 (2025).
Journal Article
D. Speckhard, C. Carbogno, L.M. Ghiringhelli, , M. Scheffler and : Extrapolation to the complete basis-set limit in density-functional theory using statistical learning. Physical Review Materials 9 (1), 013801 (2025).
Journal Article
A. Sugathan Nair, L. Foppa and M. Scheffler: Materials-discovery workflow guided by symbolic regression for identifying acid-stable oxides for electrocatalysis. npj Computational Materials 11, 150 (2025).
2024
Journal Article
C. Carbogno, , , , R. Ernstorfer, , L. Foppa, , , , L.M. Ghiringhelli, , , , , , , , , S. Kokott, , , , A. Leitherer, , , , , , , , , , , T. Purcell, , , , , , , , , , , , , , A. Trunschke, , , , , , and M. Scheffler: Roadmap on data-centric materials science. , , , , , Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024).
Journal Article
S. Bi, C. Carbogno, and M. Scheffler: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework. The Journal of Chemical Physics 160 (3), 034106 (2024).
Journal Article
S. Kokott, , , C. Carbogno, , , , M. Scheffler and : Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics 161 (2), 024112 (2024).
Journal Article
R. Miyazaki, , , L. Foppa and M. Scheffler: Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data. Journal of the American Chemical Society 146 (8), 5433–5444 (2024).
Journal Article
R. Miyazaki, , , L. Foppa and M. Scheffler: 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 14 (23), 6924–6933 (2024).
Journal Article
J. Quan, C. Carbogno and M. Scheffler: Carrier Mobility of Strongly Anharmonic Materials from First Principles. Physical Review B 110 (23), 235202 (2024).
Journal Article
M. Scheffler: AI guided workflows for efficiently screening the materials space. Coshare Science (2), cs.202403.129 (2024).
2023
Journal Article
M. Scheffler, T. Purcell, , and : Interpretable Machine Learning for Materials Design. , Journal of Materials Research 38 (20), 4477–4496 (2023).
Journal Article
L. Foppa, , , G. Koch, F. Girgsdies, P. Kube, S. Carey, M. Hävecker, O. Timpe, A. Tarasov, M. Scheffler, , R. Schlögl and A. Trunschke: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation. Journal of the American Chemical Society 145 (6), 3427–3442 (2023).
Journal Article
S. Kokott, , , , , , , , , , M. Rossi, , M. Scheffler, , , , , , , and : Roadmap on electronic structure codes in the exascale era. , , , , , , , , , , , , , , , , , , , , Modelling and Simulation in Materials Science and Engineering 31 (6), 063301 (2023).