Publikationen von Karsten Reuter

Keller, E., T. Tsatsoulis, K. Reuter und J. Margraf: Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics 156 (2), 024106 (2022).

Khare, R., R. Weindl, A. Jentys, K. Reuter, H. Shi und J.A. Lercher: Di- and Tetrameric Molybdenum Sulfide Clusters Activate and Stabilize Dihydrogen as Hydrides. JACS Au 2 (3), 613–622 (2022).

Kube, P., J. Dong, N. Sánchez Bastardo, H. Ruland, R. Schlögl, J. Margraf, K. Reuter und A. Trunschke: Green synthesis of propylene oxide directly from propane. Nature Communications 13, 7504 (2022).

Lee, Y., C. Scheurer und 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).

Levin, N., J. Margraf, J. Lengyel, K. Reuter, M. Tschurl und U. Heiz: CO₂-Activation by size-selected tantalum cluster cations (Ta_1–16⁺): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), 2623–2629 (2022).

Li, H. und K. Reuter: Ab Initio Thermodynamic Stability of Carbide Catalysts under Electrochemical Conditions. ACS Catalysis 12 (16), 10506–10513 (2022).

Margraf, J., Z.W. Ulissi, Y. Jung und K. Reuter: Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 126 (6), 2931–2936 (2022).

Peng, J., D. Schwalbe-Koda, K. Akkiraju, T. Xie, L. Giordano, Y. Yu, C.J. Eom, J.R. Lunger, D.J. Zheng, R.R. Rao, S. Muy, J.C. Grossman, K. Reuter, R. Gómez-Bombarelli und Y. Shao-Horn: Human- and machine-centred designs of molecules and materials for sustainability and decarbonization. Nature Reviews Materials 7 (12), 991–1009 (2022).

Ringe, S., N. Hörmann, H. Oberhofer und K. Reuter: Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews 122 (12), 10777–10820 (2022).

Staacke, C., T. Huss, J. Margraf, K. Reuter und C. Scheurer: Tackling Structural Complexity in Li₂ S-P₂S₅ Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials 12 (17), 2950 (2022).

Staacke, C., S. Wengert, C. Kunkel, G. Csányi, K. Reuter und 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).

Stegmaier, S., K. Reuter und C. Scheurer: Exploiting Nanoscale Complexion in LATP Solid-State Electrolyte via Interfacial Mg²⁺ Doping. Nanomaterials 12 (17), 2912 (2022).

Türk, H., T. Götsch, F. Schmidt, A. Hammud, D. Ivanov, (B.de H. J. L. G., I.C. Vinke, R.-A. Eichel, R. Schlögl, K. Reuter, A. Knop-Gericke, T. Lunkenbein und 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).

Türk, H., E. Landini, C. Kunkel, J. Margraf und K. Reuter: Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 34 (21), 9455–9467 (2022).

Wengert, S., G. Csányi, K. Reuter und 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).

Xu, W., K. Reuter und M. Andersen: Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. Nature Computational Science 2 (7), 443–450 (2022).

Zhang, D., H. Li, A. Riaz, A. Sharma, W. Liang, Y. Wang, H. Chen, K. Vora, D. Yan, Z. Su, A. Tricoli, C. Zhao, F.J. Beck, K. Reuter, K. Catchpole und S. Karuturi: Unconventional direct synthesis of Ni₃N/Ni with N-vacancies for efficient and stable hydrogen evolution. Energy & Environmental Science 15 (1), 185–195 (2022).

Andersen, M. und K. Reuter: Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research 54 (12), 2741–2749 (2021).

Bischoff, F., A. Riss, G.S. Michelitsch, J. Ducke, J.V. Barth, K. Reuter und W. Auwärter: Surface-Mediated Ring-Opening and Porphyrin Deconstruction via Conformational Distortion. Journal of the American Chemical Society 143 (37), 15131–15138 (2021).

Dávila López, A., T. Eggert, K. Reuter und N. Hörmann: Static and dynamic water structures at interfaces: A case study with focus on Pt(111). The Journal of Chemical Physics 155 (19), 194702 (2021).