Publications of Karsten Reuter

Filser, J.; Reuter, K.; Oberhofer, H.: Piecewise Multipole-Expansion Implicit Solvation for Arbitrarily Shaped Molecular Solutes. Journal of Chemical Theory and Computation 18 (1), pp. 461 - 478 (2022)

Gao, H.; Belova, V.; La Porta, F.; Cingolani, J. S.; Andersen, M.; Saedi, M.; Konovalov, O. V.; Jankowski, M.; Heenen, H.; Groot, I. M. N. et al.; Renaud, G.; Reuter, K.: Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height. Advanced Science 9 (36), 2204684 (2022)

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

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)

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

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)

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

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

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)

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 7 (12), pp. 991 - 1009 (2022)

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

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)

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)

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

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)

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

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)

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)

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

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