Publications of Karsten Reuter

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).

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).

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).

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).

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

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).

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).

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).

Andersen, M., S.V. Levchenko, M. Scheffler and K. Reuter: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), 2752–2759 (2019).

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

Blowey, P.J., R.J. Maurer, L.A. Rochford, D.A. Duncan, J.-H. Kang, D.A. Warr, A.J. Ramadan, T.-L. Lee, P.K. Thakur, G. Costantini, K. Reuter and D.P. Woodruff: The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both? The Journal of Physical Chemistry C 123 (13), 8101–8111 (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).

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).

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).

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).

Hille, C., S. Ringe, M. Deimel, C. Kunkel, W.E. Acree, K. Reuter and H. Oberhofer: Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme. The Journal of Chemical Physics 150 (4), 041710 (2019).

Kick, M., K. Reuter and H. Oberhofer: Intricacies of DFT+U, not only in a Numeric Atom Centered Orbital Framework. Journal of Chemical Theory and Computation 15 (3), 1705–1718 (2019).

Kunkel, C., C. Schober, J.T. Margraf, K. Reuter and H. Oberhofer: Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design. Chemistry of Materials 31 (3), 969–978 (2019).