Publications of Karsten Reuter
All genres
Journal Article (345)
2025
Journal Article
M. Cui, 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).
Journal Article
E. Diesen, , , V.J. Bukas, 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).
Journal Article
E. Diesen, 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).
Journal Article
G. Ducci, M.A. Kouyate, K. Reuter and C. Scheurer: Pareto-based optimization of sparse dynamical systems. The Journal of Chemical Physics 162 (11), 114118 (2025).
Journal Article
F. Felsen, C. Kunkel, K. Reuter and C. Scheurer: Adaptive designs for the exploration of reaction kinetic phase transitions. Chemical Engineering Journal Advances 22, 100746 (2025).
Journal Article
N. Gönnheimer, K. Reuter and J. Margraf: Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation. Journal of Chemical Theory and Computation, in press.
Journal Article
E. Keller, , 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).
Journal Article
, , , , , K. Reuter and : Hydrogen Activation on Zeolite Stabilized Ni-Mo Sulfide Clusters. JACS Au 5 (2), 890–901 (2025).
Journal Article
K.C. Lai, 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).
Journal Article
H.S. Pillai, 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).
Journal Article
P. Poths, 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).
Journal Article
C. Scheurer 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).
Journal Article
, Y. Lee, , , , , , , , , , , , , , K. Reuter, C. Scheurer, and : 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).
Journal Article
M. Vuijk, G. Ducci, L. Sandoval, , 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).
2024
Journal Article
, , Y.-T. Chan, C. Scheurer, K. Reuter, and : Factors Affecting the Electron Conductivity in Single Crystal Li7La3Zr2O12 and Li7P3S11. ACS Applied Energy Materials 7 (6), 2392–2404 (2024).
Journal Article
A. Dudzinski, 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).
Journal Article
H. Heenen, H.S. Pillai, K. Reuter and V.J. Bukas: Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis, in press.
Journal Article
N. Hörmann, 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).