Publications of Karsten Reuter

Xu, W.; Sanspeur, R. Y.; Kolluru, A.; Deng, B.; Harrington, P.; Farrell, S.; Reuter, K.; Kitchin, J. R.: Spin-informed universal graph neural networks for simulating magnetic ordering. Proceedings of the National Academy of Sciences of the United States of America 122 (27), e2422973122 (2025)

Blahusch, J.; Jakob, K.; Margraf, J.; Reuter, K.; Lotsch, B. V.: Predict before You Precipitate: Learning Templating Effects in Hybrid Antimony and Bismuth Halides. Chemistry of Materials (2025)

Cao, Y.; Keller, E.; Rowen, J. F.; Margraf, J.; Reuter, K.; Morgenstern, K.: Self-Assembly of Monosized Cyclic Nanoarchitectures under Surface Confinement. ACS Nano 19 (24), pp. 21942 - 21949 (2025)

Hourahine, B.; Berdakin, M.; Bich, J. A.; Bonafé, F. P.; Camacho, C.; Cui, Q.; Deshaye, M. Y.; Mirón Díaz, G.; Ehlert, S.; Elstner, M. et al.; Frauenheim, T.; Goldman, N.; León González, R. A.; van der Heide, T.; Irle, S.; Kowalczyk, T.; Kubař, T.; Lee, I. S.; Lien-Medrano, C. R.; Maryewski, A.; Melson, T.; Min, S. K.; Niehaus, T.; Niklasson, A. M. N.; Pecchia, A.; Reuter, K.; Sánchez, C. G.; Scheurer, C.; Sentef, M. A.; Stishenko, P. V.; Vuong, V. Q.; Aradi, B.: Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations. The Journal of Physical Chemistry A 129 (24), pp. 5373 - 5390 (2025)

Gönnheimer, N.; Reuter, K.; Margraf, J.: Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation. Journal of Chemical Theory and Computation 21 (9), pp. 4742 - 4752 (2025)

Felsen, F.; Kunkel, C.; Reuter, K.; Scheurer, C.: Adaptive designs for the exploration of reaction kinetic phase transitions. Chemical Engineering Journal Advances 22, 100746 (2025)

Malica, C.; Novoselov, K. S.; Barnard, A. S.; Kalinin, S. V.; Spurgeon, S. R.; Reuter, K.; Alducin, M.; Deringer, V. L.; Csányi, G.; Marzari, N. et al.; Huang, S.; Cuniberti, G.; Deng, Q.; Ordejón, P.; Cole, I.; Choudhary, K.; Hippalgaonkar, K.; Zhu, R.; Lilienfeld, O. A. v.; Hibat-Allah, M.; Carrasquilla, J.; Cisotto, G.; Zancanaro, A.; Wenzel, W.; Ferrari, A. C.; Ustyuzhanin, A.; Roche, S.: Artificial intelligence for advanced functional materials: exploring current and future directions. Journal of Physics: Materials 8 (2), 021001 (2025)

Diesen, E.; Dudzinski, A.; Reuter, K.; Bukas, V. J.: Origin of Electrocatalytic Selectivity during the Oxygen Reduction Reaction on Au(111). ACS Catalysis 15 (7), pp. 5403 - 5411 (2025)

Diesen, E.; Coskun, M. U.; Díaz-Coello, S.; Bukas, V. J.; Kunze-Liebhäuser, J.; Reuter, K.: Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations. Surface Science 754, 122694 (2025)

Cui, M.; Reuter, K.; Margraf, J.: Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline. Machine Learning: Science and Technology 6 (1), 015071 (2025)

Lai, K. C.; Poths, P.; Matera, S.; Scheurer, C.; Reuter, K.: Automatic Process Exploration through Machine Learning Assisted Transition State Searches. Physical Review Letters 134 (9), 096201 (2025)

Ducci, G.; Kouyate, M. A.; Reuter, K.; Scheurer, C.: Pareto-based optimization of sparse dynamical systems. The Journal of Chemical Physics 162 (11), 114118 (2025)

Khare, R.; Weindl, R.; Kim, S.; Kovarik, L.; Jentys, A.; Reuter, K.; Lercher, J. A.: Hydrogen Activation on Zeolite Stabilized Ni-Mo Sulfide Clusters. JACS Au 5 (2), pp. 890 - 901 (2025)

Keller, E.; Blum, V.; Reuter, K.; Margraf, J.: Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional. The Journal of Chemical Physics 162 (07), 074111 (2025)

van der Merwe, M.; Lee, Y.; Wibowo, R. E.; Kokumai, T.; Efimenko, A.; Arce, M. D.; Jimenez, C. E.; Howchen, B.; Suarez Anzorena, R.; Lucentini, I. et al.; Escudero, C.; Schuck, G.; Kochovski, Z.; Favaro, M.; E. Starr, D.; Reuter, K.; Scheurer, C.; Bär, M.; Garcia-Diez, R.: Unravelling the mechanistic complexity of the oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides. Energy & Environmental Science 18 (3), pp. 1214 - 1231 (2025)

Pillai, H. S.; Heenen, H.; Reuter, K.; Bukas, V. J.: Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis. Current Opinion in Electrochemistry 49, 101631 (2025)

Vuijk, M.; Ducci, G.; Sandoval, L.; Pietsch, M.; Reuter, K.; Lunkenbein, T.; Scheurer, C.: Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy. Microscopy and Microanalysis 31 (1), ozae130 (2025)

Poths, P.; Lai, K. C.; Cannizzaro, F.; Scheurer, C.; Matera, S.; Reuter, K.: ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales. ACS Catalysis 15 (1), pp. 514 - 522 (2025)

Scheurer, C.; Reuter, K.: Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis. Nature Catalysis 8 (1), pp. 13 - 19 (2025)

Türk, H.; Tran, X. Q.; König, P.; Hammud, A.; Vibhu, V.; Schmidt, F.; Berger, D.; Selve, S.; Roddatis, V.; Abou-Ras, D. et al.; Girgsdies, F.; Chan, Y.-T.; Götsch, T.; Ali, H.; Vinke, I. C.; de Haart, L.G.J. (.; Lehmann, M.; Knop-Gericke, A.; Reuter, K.; Eichel, R.-A.; Scheurer, C.; Lunkenbein, T.: Boon and Bane of Local Solid State Chemistry on the Performance of LSM-Based Solid Oxide Electrolysis Cells. Advanced Energy Materials 15 (16), 2405599 (2024)