Publications 2020 of the
Theory Department

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 3 (10), 797–803 (2020).

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).

Deimel, M., K. Reuter and M. Andersen: Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis 10 (22), 13729–13736 (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 16 (12), 7431–7443 (2020).

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

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

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).