Publications of Karsten Reuter
All genres
Journal Article (348)
2022
Journal Article
, K. Reuter and : Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), 461–478 (2022).
Journal Article
E. Keller, T. Tsatsoulis, K. Reuter and J. Margraf: Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics 156 (2), 024106 (2022).
Journal Article
, , , K. Reuter, and : Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), 613–622 (2022).
Journal Article
P. Kube, J. Dong, , , R. Schlögl, J. Margraf, K. Reuter and A. Trunschke: Green synthesis of propylene oxide directly from propane. Nature Communications 13, 7504 (2022).
Journal Article
Y. Lee, 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).
Journal Article
, J. Margraf, , K. Reuter, and : CO2-Activation by size-selected tantalum cluster cations (Ta1–16+): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), 2623–2629 (2022).
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J. Margraf, , and K. Reuter: Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 126 (6), 2931–2936 (2022).
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, , , , , , , , , , , , 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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, N. Hörmann, and K. Reuter: Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews 122 (12), 10777–10820 (2022).
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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).
Journal Article
C. Staacke, 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).
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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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
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).
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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 : Unconventional direct synthesis of Ni3N/Ni with N-vacancies for efficient and stable hydrogen evolution. Energy & Environmental Science 15 (1), 185–195 (2022).
2021
Journal Article
and K. Reuter: Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research 54 (12), 2741–2749 (2021).