Publications of Karsten Reuter
All genres
Journal Article (316)
21.
Journal Article
Margraf, J., , C. Scheurer and K. Reuter: Exploring catalytic reaction networks with machine learning. Nature Catalysis 6 (2), 112–121 (2023).
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Journal Article
Kube, P., J. Dong, , , R. Schlögl, J. Margraf, K. Reuter and A. Trunschke: Green synthesis of propylene oxide directly from propane. Nature Communications 13, 7504 (2022).
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Journal Article
K. Reuter, and : Human- and machine-centred designs of molecules and materials for sustainability and decarbonization. Nature Reviews Materials 7 (12), 991–1009 (2022).
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Journal Article
Türk, H., , C. Kunkel, J. Margraf and K. Reuter: Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 34 (21), 9455–9467 (2022).
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Journal Article
Türk, H., T. Götsch, F. Schmidt, A. Hammud, D. Ivanov, , , , R. Schlögl, K. Reuter, A. Knop-Gericke, T. Lunkenbein and C. Scheurer: Sr Surface Enrichment in Solid Oxide Cells – Approaching the Limits of EDX Analysis by Multivariate Statistical Analysis and Simulations. ChemCatChem 14 (19), e202200300 (2022).
27.
Journal Article
Staacke, C., T. Huss, J. Margraf, K. Reuter and C. Scheurer: Tackling Structural Complexity in Li2 S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials 12 (17), 2950 (2022).
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Journal Article
K. Reuter and C. Scheurer: Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping. Nanomaterials 12 (17), 2912 (2022).
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32.
Journal Article
Wengert, S., , K. Reuter and J. Margraf: A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation 18 (7), 4586–4593 (2022).
33.
Journal Article
K. Reuter and : Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), 7907–7917 (2022).
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Journal Article
N. Hörmann, and K. Reuter: Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews 122 (12), 10777–10820 (2022).
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Beinlich, S., N. Hörmann and K. Reuter: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis 12 (10), 6143–6148 (2022).
36.
Journal Article
Lee, Y., C. Scheurer and K. Reuter: Epitaxial Core-Shell Oxide Nanoparticles: First-Principles Evidence for Increased Activity and Stability of Rutile Catalysts for Acidic Oxygen Evolution. ChemSusChem 15 (10), e202200015 (2022).
37.
Journal Article
Chen, K., C. Kunkel, K. Reuter and J. Margraf: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), 147–157 (2022).
38.
Journal Article
Felsen, F., K. Reuter and C. Scheurer: A model-free sparse approximation approach to robust formal reaction kinetics. Chemical Engineering Journal 433 (1), 134121 (2022).
39.
Journal Article
K. Reuter, and : Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), 613–622 (2022).
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Journal Article
Staacke, C., S. Wengert, C. Kunkel, , K. Reuter and J. Margraf: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 3 (1), 015032 (2022).