Researcher Portfolio
Prof. Dr. Reuter, Karsten
Chair for Theoretical Chemistry, Catalysis Research Center, Technische Universität München, FOM Instituut voor Atom- en Molecuulfysica AMOLF, Lehrstuhl für Festkörperphysik, Universität Erlangen-Nürnberg, Theory, Fritz Haber Institute, Max Planck Society, Universidad Autónoma de Madrid, Spain
Researcher Profile
Position: Theory, Fritz Haber Institute, Max Planck Society
Position: FOM Instituut voor Atom- en Molecuulfysica AMOLF
Position: Universidad Autónoma de Madrid, Spain
Position: Lehrstuhl für Festkörperphysik, Universität Erlangen-Nürnberg
Position: Chair for Theoretical Chemistry, Catalysis Research Center, Technische Universität München
Additional IDs: ORCID:
https://orcid.org/0000-0001-8473-8659
Researcher ID: https://pure.mpg.de/cone/persons/resource/persons22000
Publications
(1 - 25 of 446)
: Felsen, F., Kunkel, C., Reuter, K., & Scheurer, C. (2025). Adaptive designs for the exploration of reaction kinetic phase transitions. Chemical Engineering Journal Advances, 22: 100746. doi:10.1016/j.ceja.2025.100746. [PubMan] : Diesen, E., Dudzinski, A., Reuter, K., & Bukas, V. J. (2025). Origin of Electrocatalytic Selectivity during the Oxygen Reduction Reaction on Au(111). ACS Catalysis, 15(7), 5403-5411. doi:10.1021/acscatal.4c04413. [PubMan] : Diesen, E., Coskun, M. U., Díaz-Coello, S., Bukas, V. J., Kunze-Liebhäuser, J., & Reuter, K. (2025). Rationalizing the “anomalous” electrochemical Stark shift of CO at Pt(111) through vibrational spectroscopy and density-functional theory calculations. Surface Science, 754: 122694. doi:10.1016/j.susc.2025.122694. [PubMan] : Cui, M., Reuter, K., & Margraf, J. (2025). Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline. Machine Learning: Science and Technology, 6(1): 015071. doi:10.1088/2632-2153/adc222. [PubMan] : Lai, K. C., Poths, P., Matera, S., Scheurer, C., & Reuter, K. (2025). Automatic Process Exploration through Machine Learning Assisted Transition State Searches. Physical Review Letters, 134(9): 096201. doi:10.1103/PhysRevLett.134.096201. [PubMan] : Jakob, K., Reuter, K., & Margraf, J. (in preparation). Universally Accurate or Specifically Inadequate? Stress-testing General Purpose Machine Learning Interatomic Potentials. [PubMan] : Ducci, G., Kouyate, M. A., Reuter, K., & Scheurer, C. (2025). Pareto-based optimization of sparse dynamical systems. The Journal of Chemical Physics, 162(11): 114118. doi:10.1063/5.0249780. [PubMan] : Khare, R., Weindl, R., Kim, S., Kovarik, L., Jentys, A., Reuter, K., & Lercher, J. A. (2025). Hydrogen Activation on Zeolite Stabilized Ni-Mo Sulfide Clusters. JACS Au, 5(2), 890-901. doi:10.1021/jacsau.4c01088. [PubMan] : Keller, E., Blum, V., Reuter, K., & Margraf, J. (2025). Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional. The Journal of Chemical Physics, 162(07): 074111. doi:10.26434/chemrxiv-2024-2hg7l. [PubMan] : 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., Escudero, C., Schuck, G., Kochovski, Z., Favaro, M., E. Starr, D., Reuter, K., Scheurer, C., Bär, M., & Garcia-Diez, R. (2025). 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. doi:10.1039/d4ee02839b. [PubMan] : Pillai, H. S., Heenen, H., Reuter, K., & Bukas, V. J. (2025). Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis. Current Opinion in Electrochemistry, 49: 101631. doi:10.1016/j.coelec.2024.101631. [PubMan] : Vuijk, M., Ducci, G., Sandoval, L., Pietsch, M., Reuter, K., Lunkenbein, T., & Scheurer, C. (2025). Physics-Based Synthetic Data Model for Automated Segmentation in Catalysis Microscopy. Microscopy and Microanalysis, 31(1): ozae130. doi:10.1093/mam/ozae130. [PubMan] : Poths, P., Lai, K. C., Cannizzaro, F., Scheurer, C., Matera, S., & Reuter, K. (2025). ML-Accelerated Automatic Process Exploration Reveals Facile O-Induced Pd Step-Edge Restructuring on Catalytic Time Scales. ACS Catalysis, 15(1), 514-522. doi:10.1021/acscatal.4c06414. [PubMan] : Scheurer, C., & Reuter, K. (2025). Role of the human-in-the-loop in emerging self-driving laboratories for heterogeneous catalysis. Nature Catalysis, 8(1), 13-19. doi:10.1038/s41929-024-01275-5. [PubMan] : Türk, H., Tran, X. Q., König, P., Hammud, A., Vibhu, V., Schmidt, F., Berger, D., Selve, S., Roddatis, V., Abou-Ras, D., Girgsdies, F., Chan, Y.-T., Götsch, T., Ali, H., Vinke, I. C., de Haart, L. (., Lehmann, M., Knop-Gericke, A., Reuter, K., Eichel, R.-A., Scheurer, C., & Lunkenbein, T. (2024). Boon and Bane of Local Solid State Chemistry on the Performance of LSM-Based Solid Oxide Electrolysis Cells. Advanced Energy Materials, 2405599. doi:10.1002/aenm.202405599. [PubMan] : Dudzinski, A., Diesen, E., Reuter, K., & Bukas, V. J. (2024). Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs Pt(111). The Journal of Physical Chemistry C, 128(49), 20886-20894. doi:10.1021/acs.jpcc.4c06384. [PubMan] : Oschinski, H., Beinlich, S., Reuter, K., & Hörmann, N. (2024). On the pH-Dependence of the Hupd Peak of Pt-Group Nanoparticles. Journal of the Electrochemical Society, 171(12): 126501. doi:10.1149/1945-7111/ad9638. [PubMan] : Li, Z., Öztuna, E., Skorupska, K., Vinogradova, O., Jamshaid, A., Steigert, A., Rohner, C., Dimitrakopoulou, M., Prieto, M., Kunkel, C., Stredansky, M., Kube, P., Götte, M., Dudzinski, A., Girgsdies, F., Wrabetz, S., Frandsen, W., Blume, R., Zeller, P., Muske, M., Delgado Muñoz, D., Jiang, S., Schmidt, F., Köchler, T., Arztmann, M., Efimenko, A., Frisch, J., Kokumai, T., Garcia-Diez, R., Bär, M., Hammud, A., Kröhnert, J., Trunschke, A., Scheurer, C., Schmidt, T., Lunkenbein, T., Amkreutz, D., Kuhlenbeck, H., Bukas, V. J., Knop-Gericke, A., Schlatmann, R., Reuter, K., Roldan Cuenya, B., & Schlögl, R. (2024). Rationally Designed Laterally-Condensed-Catalysts Deliver Robust Activity and Selectivity for Ethylene Production in Acetylene Hydrogenation. Nature Communications, 15: 10660. doi:10.1038/s41467-024-54784-z. [PubMan] : Stier, S. P., Kreisbeck, C., Ihssen, H., Popp, M. A., Hauch, J., Malek, K., Reynaud, M., Goumans, T., Carlsson, J., Todorov, I., Gold, L., Räder, A., Wenzel, W., Bandesha, S. T., Jacques, P., Garcia-Moreno, F., Arcelus, O., Friederich, P., Clark, S., Maglione, M., Laukkanen, A., Castelli, I. E., Carrasco, J., Cabanas, M. C., Stein, H. S., Ozcan, O., Elbert, D., Reuter, K., Scheurer, C., Demura, M., Han, S. S., Vegge, T., Nakamae, S., Fabrizio, M., & Kozdras, M. (2024). Materials Acceleration Platforms (MAPs): Accelerating Materials Research and Development to Meet Urgent Societal Challenges. Advanced Materials, 36(45): 2407791. doi:10.1002/adma.202407791. [PubMan] : Huang, K., Wan, H., Gong, Z., Liu, J., Yan, M., Wu, J., Cui, C., Ye, G., Reuter, K., & Fei, H. (2024). 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. doi:10.31635/ccschem.024.202303747. [PubMan] : Klag, L., Gläser, R., Krewer, U., Reuter, K., & Grunwaldt, J.-D. (2024). Special Collection: Catalysts and Reactors under Dynamic Conditions for Energy Storage and Conversion. ChemCatChem, e202401191. doi:10.1002/cctc.202401191. [PubMan] : Keller, E., Morgenstein, J., Reuter, K., & Margraf, J. (2024). Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations. The Journal of Chemical Physics, 161(7): 074104. doi:10.26434/chemrxiv-2024-x59gl. [PubMan] : Cui, M., Reuter, K., & Margraf, J. (2024). Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. Journal of Chemical Theory and Computation, 20(12), 5276 -5290. doi:10.1021/acs.jctc.4c00228. [PubMan] : Heenen, H., Pillai, H. S., Reuter, K., & Bukas, V. J. (2024). Exploring mesoscopic mass transport effects on electrocatalytic selectivity. Nature Catalysis. doi:10.1038/s41929-024-01177-6. [PubMan] : Masliuk, L., Nam, K., Terban, M. W., Lee, Y., Kube, P., Delgado Muñoz, D., Girgsdies, F., Reuter, K., Schlögl, R., Trunschke, A., Scheurer, C., Zobel, M., & Lunkenbein, T. (2024). Linking Bulk and Surface Structures in Complex Mixed Oxides. ACS Catalysis, 14(11), 9018-9033. doi:10.1021/acscatal.3c05230. [PubMan]