Publications of Karsten Reuter

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).

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

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

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

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

Panosetti, C., A. Engelmann, L. Nemec, K. Reuter and J.T. Margraf: 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), 2181–2191 (2020).

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

He, T., K. Reuter and A. Du: 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), 599–606 (2019).

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

Gütlein, P., L. Lang, K. Reuter, J. Blumberger and H. Oberhofer: 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), 4516–4525 (2019).

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

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

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

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

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

Heenen, H.H., J. Voss, C. Scheurer, K. Reuter and A.C. Luntz: Multi-Ion Conduction in Li₃OCl Glass Electrolytes. The Journal of Physical Chemistry Letters 10 (9), 2264–2269 (2019).

Laha, S., Y. Lee, F. Podjaski, D. Weber, V. Duppel, L.M. Schoop, F. Pielnhofer, C. Scheurer, K. Müller, U. Starke, K. Reuter and B.V. Lotsch: Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium. Advanced Energy Materials 9 (15), 1803795 (2019).

Andersen, M., C. Panosetti and K. Reuter: A Practical Guide to Surface Kinetic Monte Carlo Simulations. Frontiers in Chemistry 7 (4), 202 (2019).