Publications of Karsten Reuter
All genres
Journal Article (318)
2021
Journal Article
and K. Reuter: Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research 54 (12), 2741–2749 (2021).
Journal Article
, , , and K. Reuter: Active discovery of organic semiconductors. Nature Communications 12, 2422 (2021).
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, , , , K. Reuter, and : Zeolite-Stabilized Di- and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites. Angewandte Chemie International Edition 60 (17), 9301–9305 (2021).
Journal Article
, , , , K. Reuter, and : Zeolite-Stabilized Di- and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites. Angewandte Chemie 60 (17), 9387–9391 (2021).
Journal Article
, , , , , , T. Götsch, , , , , D. Egger, C. Scheurer, K. Reuter and : True Nature of the Transition-Metal Carbide/Liquid Interface Determines Its Reactivity. ACS Catalysis 11 (8), 4920–4928 (2021).
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, , K. Reuter and J. Margraf: Data-efficient machine learning for molecular crystal structure prediction. Chemical Science 12 (12), 4536–4546 (2021).
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N. Hörmann and K. Reuter: Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions. Journal of Chemical Theory and Computation 17 (3), 1782–1794 (2021).
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, and K. Reuter: Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity. ACS Catalysis 11 (2), 734–742 (2021).
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and K. Reuter: Pure non-local machine-learned density functional theory for electron correlation. Nature Communications 12, 344 (2021).
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T. Götsch, H. Türk, F. Schmidt, , , R. Schlögl, K. Reuter, , A. Knop-Gericke, C. Scheurer and T. Lunkenbein: Visualizing the Atomic Structure Between YSZ and LSM: An Interface Stabilized by Complexions? ECS Transactions 103 (1), 1331–1337 (2021).
2020
Journal Article
, , K. Reuter and : Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation 16 (12), 7431–7443 (2020).
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, K. Reuter and : Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis 10 (22), 13729–13736 (2020).
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, , , , , , , , , , , , and K. Reuter: IrO2 Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters 125 (20), 206101 (2020).
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, , , , , K. Reuter and : Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte. Nature Catalysis 3 (10), 797–803 (2020).
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, , K. Reuter and : Machine learning in chemical reaction space. Nature Communications 11, 5505 (2020).
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and K. Reuter: Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO2 Reduction at Mo Carbide Catalysts. ACS Catalysis 10 (20), 11814–11821 (2020).
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, , , , , , , , , K. Reuter and : Mapping Materials and Molecules. Accounts of Chemical Research 53 (9), 1981–1991 (2020).
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, and K. Reuter: Electrosorption at metal surfaces from first principles. npj Computational Materials 6, 136 (2020).
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, , , , K. Reuter and : Interface between graphene and liquid Cu from molecular dynamics simulations. The Journal of Chemical Physics 153 (7), 074702 (2020).
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, , , , , K. Reuter and : Size-Extensive Molecular Machine Learning with Global Representations. ChemSystemsChem 2 (4), e1900052 (2020).