Publications of Karsten Reuter

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).

Kunkel, C., C. Schober, H. Oberhofer and K. Reuter: Knowledge discovery through chemical space networks: the case of organic electronics. Journal of Molecular Modeling 25 (4), 87 (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).

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).

Lian, T., M.T.M. Koper, K. Reuter and J.E. Subotnik: Special Topic on Interfacial Electrochemistry and (Photo)electrocatalysis. The Journal of Chemical Physics 150 (4), 041401 (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).

Margraf, J.T. and K. Reuter: Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis. ACS Omega 4 (2), 3370–3379 (2019).