Publications of Karsten Reuter
All genres
Journal Article (301)
2023
Journal Article
M. Vondrák, K. Reuter and J. Margraf: q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 159 (5), 054109 (2023).
Journal Article
K.C. Lai, S. Matera, C. Scheurer and K. Reuter: A fuzzy classification framework to identify equivalent atoms in complex materials and molecules. The Journal of Chemical Physics 159 (2), 024129 (2023).
Journal Article
H. Jung, L. Sauerland, S. Stocker, K. Reuter and J. Margraf: Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 9, 114 (2023).
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K. Chen, C. Kunkel, , K. Reuter and J. Margraf: Physics-inspired machine learning of localized intensive properties. Chemical Science 14 (18), 4913–4922 (2023).
Journal Article
R. Dupuy, J. Filser, C. Richter, T. Buttersack, F. Trinter, S. Gholami, , , , D. Egger, , , U. Hergenhahn, K. Reuter, B. Winter and H. Bluhm: Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface. Physical Review Letters 130 (15), 156901 (2023).
Journal Article
J. Filser, N. Hörmann, K. Reuter and : Electroreduction of CO2 in a Non-aqueous Electrolyte-The Generic Role of Acetonitrile. , , , , ACS Catalysis 13 (9), 5780–5786 (2023).
Journal Article
J. Margraf, , C. Scheurer and K. Reuter: Exploring catalytic reaction networks with machine learning. Nature Catalysis 6 (2), 112–121 (2023).
2022
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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H. Türk, , C. Kunkel, J. Margraf and K. Reuter: Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 34 (21), 9455–9467 (2022).
Journal Article
H. Türk, 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).
Journal Article
C. Staacke, 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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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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S. Wengert, , 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).
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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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N. Hörmann, and K. Reuter: Implicit Solvation Methods for Catalysis at Electrified Interfaces. , Chemical Reviews 122 (12), 10777–10820 (2022).
Journal Article
S. Beinlich, N. Hörmann and K. Reuter: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis 12 (10), 6143–6148 (2022).