Publikationen von Karsten Reuter

Ghan, S.; Kunkel, C.; Reuter, K.; Oberhofer, H.: Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation 16 (12), S. 7431 - 7443 (2020)

Deimel, M.; Reuter, K.; Andersen, M.: Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis 10 (22), S. 13729 - 13736 (2020)

Timmermann, J.; Kraushofer, F.; Resch, N.; Li, P.; Wang, Y.; Mao, Z.; Riva, M.; Lee, Y.; Staacke, C.; Schmid, M. et al.; Scheurer, C.; Parkinson, G. S.; Diebold, U.; Reuter, K.: IrO₂ Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters 125 (20), 206101 (2020)

Auer, A.; Andersen, M.; Werning, E.-M.; Hörmann, N. G.; Buller, N.; Reuter, K.; Kunze-Liebhäuser, J.: Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte. Nature Catalysis 3 (10), S. 797 - 803 (2020)

Stocker, S.; Csányi, G.; Reuter, K.; Margaf, J. T.: Machine learning in chemical reaction space. Nature Communications 11, 5505 (2020)

Li, H.; Reuter, K.: Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO₂ Reduction at Mo Carbide Catalysts. ACS Catalysis 10 (20), S. 11814 - 11821 (2020)

Cheng, B.; Griffiths, R.-R.; Wengert, S.; Kunkel, C.; Stenczel, T.; Zhu, B.; Deringer, V. L.; Bernstein, N.; Margraf, J. T.; Reuter, K. et al.; Csanyi, G.: Mapping Materials and Molecules. Accounts of Chemical Research 53 (9), S. 1981 - 1991 (2020)

Hörmann, N. G.; Marzari, N.; Reuter, K.: Electrosorption at metal surfaces from first principles. npj Computational Materials 6, 136 (2020)

Cingolani, J. S.; Deimel, M.; Köcher, S.; Scheurer, C.; Reuter, K.; Andersen, M.: Interface between graphene and liquid Cu from molecular dynamics simulations. The Journal of Chemical Physics 153 (7), 074702 (2020)

Jung, H.; Stocker, S.; Kunkel, C.; Oberhofer, H.; Han, B.; Reuter, K.; Margraf, J. T.: Size-Extensive Molecular Machine Learning with Global Representations. ChemSystemsChem 2 (4), e1900052 (2020)

Panosetti, C.; Engelmann, A.; Nemec, L.; Reuter, K.; Margraf, J. T.: Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. Journal of Chemical Theory and Computation 16 (4), S. 2181 - 2191 (2020)

Stuke, A.; Kunkel, C.; Golze, D.; Todorović, M.; Margraf, J. T.; Reuter, K.; Rinke, P.; Oberhofer, H.: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Scientific Data 7 (1), 58 (2020)

He, T.; Reuter, K.; Du, A.: Atomically Dispersed Asymmetric Cu–B Pair on 2D Carbon Nitride Synergistically Boosts the Conversion of CO into C₂ Products. Journal of Materials Chemistry A 8 (2), S. 599 - 606 (2019)

Andersen, M.; Cingolani, J. S.; Reuter, K.: Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces. The Journal of Physical Chemistry C 123 (36), S. 22299 - 22310 (2019)

Gütlein, P.; Lang, L.; Reuter, K.; Blumberger, J.; Oberhofer, H.: Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn–Sham Method. Journal of Chemical Theory and Computation 15 (8), S. 4516 - 4525 (2019)

Bruix, A.; Margraf, J. T.; Andersen, M.; Reuter, K.: First-Principles Based Multiscale Modeling of Heterogeneous Catalysis. Nature Catalysis 2 (8), S. 659 - 670 (2019)

Alvermann, A.; Basermann, A.; Bungartz, H.-J.; Carbogno, C.; Ernst, D.; Fehske, H.; Futamura, Y.; Galgon, M.; Hager, G.; Huber, S. et al.; Huckle, T.; Ida, A.; Imakura, A.; Kawai, M.; Köcher, S.; Kreutzer, M.; Kus, P.; Lang, B.; Lederer, H.; Manin, V.; Marek, A.; Nakajima, K.; Nemec, L.; Reuter, K.; Rippl, M.; Röhrig-Zöllner, M.; Sakurai, T.; Scheffler, M.; Scheurer, C.; Shahzad, F.; Simoes Brambila, D.; Thies, J.; Wellein, G.: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), S. 699 - 717 (2019)

Kus, P.; Marek, A.; Köcher, S. S.; Kowalski, H.-H.; Carbogno, C.; Scheurer, C.; Reuter, K.; Scheffler, M.; Lederer, H.: Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, S. 167 - 177 (2019)

Margraf, J. T.; Kunkel, C.; Reuter, K.: Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities. The Journal of Chemical Physics 150 (24), 244116 (2019)

Opalka, D.; Scheurer, C.; Reuter, K.: Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO₂ Catalysts in Proton-Exchange Membrane Electrolyzers. ACS Catalysis 9 (6), S. 4944 - 4950 (2019)