Publications of Karsten Reuter

Journal Article (292)

Journal Article
Türk, H.; Götsch, T.; Schmidt, F.; Hammud, A.; Ivanov, D.; J. L. G., (. d. H.; Vinke, I. C.; Eichel, R.-A.; Schlögl, R.; Reuter, K. et al.; Knop-Gericke, A.; Lunkenbein, T.; Scheurer, C.: 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
Staacke, C.; Huss, T.; Margraf, J.; Reuter, K.; Scheurer, C.: Tackling Structural Complexity in Li2 S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials 12 (17), 2950 (2022)
Journal Article
Boix, V.; Xu, W.; D’Acunto, G.; Stubbe, J.; Gallo, T.; Strømsheim, M. D.; Zhu, S.; Scardamaglia, M.; Shavorskiy, A.; Reuter, K. et al.; Andersen, M.; Knudsen, J.: Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis. The Journal of Physical Chemistry C 126 (33), pp. 14116 - 14124 (2022)
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Peng, J.; Schwalbe-Koda, D.; Akkiraju, K.; Xie, T.; Giordano, L.; Yu, Y.; Eom, C. J.; Lunger, J. R.; Zheng, D. J.; Rao, R. R. et al.; Muy, S.; Grossman, J. C.; Reuter, K.; Gómez-Bombarelli, R.; Shao-Horn, Y.: Human- and machine-centred designs of molecules and materials for sustainability and decarbonization. Nature Reviews Materials (2022)
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Stegmaier, S.; Reuter, K.; Scheurer, C.: Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg2+ Doping. Nanomaterials 12 (17), 2912 (2022)
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Li, H.; Reuter, K.: Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions. ACS Catalysis 12 (16), pp. 10506 - 10513 (2022)
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Xu, W.; Reuter, K.; Andersen, M.: Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. Nature Computational Science 2 (7), pp. 443 - 450 (2022)
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Wengert, S.; Csányi, G.; Reuter, K.; Margraf, J.: A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation 18 (7), pp. 4586 - 4593 (2022)
Journal Article
Deimel, M.; Prats, H.; Seibt, M.; Reuter, K.; Andersen, M.: Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis 12 (13), pp. 7907 - 7917 (2022)
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Ringe, S.; Hörmann, N.; Oberhofer, H.; Reuter, K.: Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews 122 (12), pp. 10777 - 10820 (2022)
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Beinlich, S.; Hörmann, N.; Reuter, K.: Field Effects at Protruding Defect Sites in Electrocatalysis at Metal Electrodes? ACS Catalysis 12 (10), pp. 6143 - 6148 (2022)
Journal Article
Lee, Y.; Scheurer, C.; Reuter, K.: 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)
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Chen, K.; Kunkel, C.; Reuter, K.; Margraf, J.: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), pp. 147 - 157 (2022)
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Felsen, F.; Reuter, K.; Scheurer, C.: A model-free sparse approximation approach to robust formal reaction kinetics. Chemical Engineering Journal 433 (1), 134121 (2022)
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Khare, R.; Weindl, R.; Jentys, A.; Reuter, K.; Shi, H.; Lercher, J. A.: Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), pp. 613 - 622 (2022)
Journal Article
Staacke, C.; Wengert, S.; Kunkel, C.; Csányi, G.; Reuter, K.; Margraf, J.: 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)
Journal Article
Dupuy, R.; Filser, J.; Richter, C.; Seidel, R.; Trinter, F.; Buttersack, T.; Nicolas, C.; Bozek, J.; Hergenhahn, U.; Oberhofer, H. et al.; Winter, B.; Reuter, K.; Bluhm, H.: Photoelectron angular distributions as sensitive probes of surfactant layer structure at the liquid-vapor interface. Physical Chemistry Chemical Physics 24 (8), pp. 4796 - 4808 (2022)
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Margraf, J.; Ulissi, Z. W.; Jung, Y.; Reuter, K.: Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 126 (6), pp. 2931 - 2936 (2022)
Journal Article
Ahsan, M. A.; He, T.; Noveron, J. C.; Reuter, K.; Puente-Santiago, A. R.; Luque, R.: Low-dimensional heterostructures for advanced electrocatalysis: an experimental and computational perspective. Chemical Society Reviews 51 (3), pp. 812 - 828 (2022)
Journal Article
Levin, N.; Margraf, J.; Lengyel, J.; Reuter, K.; Tschurl, M.; Heiz, U.: CO2-Activation by size-selected tantalum cluster cations (Ta1–16+): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), pp. 2623 - 2629 (2022)
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