Publications

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

Ghan, S., C. Kunkel, K. Reuter and H. Oberhofer: Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation, in press.

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

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

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

Auer, A., M. Andersen, E.-M. Werning, N.G. Hörmann, N. Buller, K. Reuter and J. Kunze-Liebhäuser: Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte. Nature Catalysis, in press.

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