Publications of Karsten Reuter
All genres
Journal Article (318)
2021
Journal Article
K. Chen, J. Margraf, and K. Reuter: Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2. ACS Catalysis 11 (13), 7906–7914 (2021).
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K. Reuter: Pure non-local machine-learned density functional theory for electron correlation. Nature Communications 12, 344 (2021).
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Staacke, C., H. Heenen, C. Scheurer, , K. Reuter and J. Margraf: On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials. ACS Applied Energy Materials 4 (11), 12562–12569 (2021).
Journal Article
S. Wengert, , , K. Reuter, and C. Scheurer: Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte. Advanced Energy Materials 11 (26), 2100707 (2021).
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Timmermann, J., Y. Lee, C. Staacke, J. Margraf, and K. Reuter: Data-Efficient Iterative Training of Gaussian Approximation Potentials: Application to Surface Structure Determination of Rutile IrO2 and RuO2. The Journal of Chemical Physics 155 (24), 244107 (2021).
Journal Article
K. Reuter and : In situ kinetic studies of CVD graphene growth by reflection spectroscopy. Chemical Engineering Journal 421 (1), 129434 (2021).
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Türk, H., F. Schmidt, T. Götsch, F. Girgsdies, A. Hammud, D. Ivanov, , , , K. Reuter, R. Schlögl, A. Knop-Gericke, C. Scheurer and T. Lunkenbein: Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells. Advanced Materials Interfaces 8 (18), 2100967 (2021).
Journal Article
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).
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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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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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Journal Article
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 : Mapping Materials and Molecules. Accounts of Chemical Research 53 (9), 1981–1991 (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 : 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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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: Electrosorption at metal surfaces from first principles. npj Computational Materials 6, 136 (2020).
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K. Reuter and : Size-Extensive Molecular Machine Learning with Global Representations. ChemSystemsChem 2 (4), e1900052 (2020).
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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 : Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. Journal of Chemical Theory and Computation 16 (4), 2181–2191 (2020).
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