Publications of Karsten Reuter
All genres
Journal Article (343)
2025
Journal Article
Cui, Mengnan, Karsten Reuter and Johannes Margraf: Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline.
Journal Article
Diesen, Elias, , , Vanessa Jane Bukas, and Karsten Reuter: Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations.
Journal Article
Diesen, Elias, Alexandra Dudzinski, Karsten Reuter and Vanessa Jane Bukas: Origin of Electrocatalytic Selectivity during the Oxygen Reduction Reaction on Au(111).
Journal Article
Ducci, Gianmarco, Maryke Abibata Kouyate, Karsten Reuter and Christoph Scheurer: Pareto-based optimization of sparse dynamical systems.
Journal Article
Felsen, Frederic, Christian Kunkel, Karsten Reuter and Christoph Scheurer: Adaptive designs for the exploration of reaction kinetic phase transitions.
Journal Article
Keller, Elisabeth, , Karsten Reuter and Johannes Margraf: Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional.
Journal Article
, , , , , Karsten Reuter and : Hydrogen Activation on Zeolite Stabilized Ni-Mo Sulfide Clusters.
Journal Article
Lai, King Chun, Patricia Poths, Sebastian Matera, Christoph Scheurer and Karsten Reuter: Automatic Process Exploration through Machine Learning Assisted Transition State Searches.
Journal Article
Pillai, Hemanth S., Hendrik Heenen, Karsten Reuter and Vanessa Jane Bukas: Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis.
Journal Article
Poths, Patricia, King Chun Lai, Francesco Cannizzaro, Christoph Scheurer, Sebastian Matera and Karsten Reuter: ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales.
Journal Article
Scheurer, Christoph and Karsten Reuter: Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis.
Journal Article
, Yonghyuk Lee, , , , , , , , , , , , , , Karsten Reuter, Christoph Scheurer, and : Unravelling the mechanistic complexity of the oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides.
Journal Article
Vuijk, Maurits, Gianmarco Ducci, Luis Sandoval, , Karsten Reuter, Thomas Lunkenbein and Christoph Scheurer: Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy.
2024
Journal Article
Cui, Mengnan, Karsten Reuter and : Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table.
Journal Article
, , Yu-Te Chan, Christoph Scheurer, Karsten Reuter, and : Factors Affecting the Electron Conductivity in Single Crystal Li7La3Zr2O12 and Li7P3S11.
Journal Article
Dudzinski, Alexandra, Elias Diesen, Karsten Reuter and Vanessa Jane Bukas: Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs Pt(111).
Journal Article
Heenen, Hendrik, Hemanth S. Pillai, Karsten Reuter and Vanessa Jane Bukas: Exploring mesoscopic mass transport effects on electrocatalytic selectivity.
Journal Article
Hörmann, Nicolas, Simeon Beinlich and Karsten Reuter: Converging Divergent Paths: Constant Charge vs Constant Potential Energetics in Computational Electrochemistry.
Journal Article
, Hao Wan, , , , , , , Karsten Reuter and : Cobalt Single Atom-Catalyzed Formation of LiOH in Li-O2 Batteries via the Direct 4-Electron Oxygen Reduction Pathway.
Journal Article
Keller, Elisabeth, , Karsten Reuter and Johannes Margraf: Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations.