Publications of Karsten Reuter

Cui, M., K. Reuter and J. Margraf: 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).

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

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

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

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

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

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

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

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

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

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

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

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

Cui, M., K. Reuter and J. Margraf: Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. Journal of Chemical Theory and Computation 20 (12), 5276–5290 (2024).

Demir, S., A. Tekin, Y.-T. Chan, C. Scheurer, K. Reuter, A.C. Luntz and J. Voss: Factors Affecting the Electron Conductivity in Single Crystal Li₇La₃Zr₂O₁₂ and Li₇P₃S₁₁. ACS Applied Energy Materials 7 (6), 2392–2404 (2024).

Dudzinski, A., E. Diesen, K. Reuter and V.J. Bukas: Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs Pt(111). The Journal of Physical Chemistry C 128 (49), 20886–20894 (2024).

Heenen, H., H.S. Pillai, K. Reuter and V.J. Bukas: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis, in press.

Hörmann, N., S. Beinlich and K. Reuter: Converging Divergent Paths: Constant Charge vs Constant Potential Energetics in Computational Electrochemistry. The Journal of Physical Chemistry C 128 (13), 5524–5531 (2024).

Huang, K., H. Wan, Z. Gong, J. Liu, M. Yan, J. Wu, C. Cui, G. Ye, K. Reuter and H. Fei: Cobalt Single Atom-Catalyzed Formation of LiOH in Li-O₂ Batteries via the Direct 4-Electron Oxygen Reduction Pathway. CCS Chemistry 6 (10), 2502–2514 (2024).

Keller, E., J. Morgenstein, K. Reuter and J. Margraf: Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations. The Journal of Chemical Physics 161 (7), 074104 (2024).