Publications of Karsten Reuter

Journal Article (316)

Journal Article
He, T.; Reuter, K.; Du, A.: 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), pp. 599 - 606 (2019)
Journal Article
Andersen, M.; Cingolani, J. S.; Reuter, K.: Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces. The Journal of Physical Chemistry C 123 (36), pp. 22299 - 22310 (2019)
Journal Article
Gütlein, P.; Lang, L.; Reuter, K.; Blumberger, J.; Oberhofer, H.: 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), pp. 4516 - 4525 (2019)
Journal Article
Bruix, A.; Margraf, J. T.; Andersen, M.; Reuter, K.: First-Principles Based Multiscale Modeling of Heterogeneous Catalysis. Nature Catalysis 2 (8), pp. 659 - 670 (2019)
Journal Article
Alvermann, A.; Basermann, A.; Bungartz, H.-J.; Carbogno, C.; Ernst, D.; Fehske, H.; Futamura, Y.; Galgon, M.; Hager, G.; Huber, S. et al.; Huckle, T.; Ida, A.; Imakura, A.; Kawai, M.; Köcher, S.; Kreutzer, M.; Kus, P.; Lang, B.; Lederer, H.; Manin, V.; Marek, A.; Nakajima, K.; Nemec, L.; Reuter, K.; Rippl, M.; Röhrig-Zöllner, M.; Sakurai, T.; Scheffler, M.; Scheurer, C.; Shahzad, F.; Simoes Brambila, D.; Thies, J.; Wellein, G.: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), pp. 699 - 717 (2019)
Journal Article
Kus, P.; Marek, A.; Köcher, S. S.; Kowalski, H.-H.; Carbogno, C.; Scheurer, C.; Reuter, K.; Scheffler, M.; Lederer, H.: Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, pp. 167 - 177 (2019)
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Margraf, J. T.; Kunkel, C.; Reuter, K.: Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities. The Journal of Chemical Physics 150 (24), 244116 (2019)
Journal Article
Opalka, D.; Scheurer, C.; Reuter, K.: Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers. ACS Catalysis 9 (6), pp. 4944 - 4950 (2019)
Journal Article
Heenen, H. H.; Voss, J.; Scheurer, C.; Reuter, K.; Luntz, A. C.: Multi-Ion Conduction in Li3OCl Glass Electrolytes. The Journal of Physical Chemistry Letters 10 (9), pp. 2264 - 2269 (2019)
Journal Article
Laha, S.; Lee, Y.; Podjaski, F.; Weber, D.; Duppel, V.; Schoop, L. M.; Pielnhofer, F.; Scheurer, C.; Müller, K.; Starke, U. et al.; Reuter, K.; Lotsch, B. V.: Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium. Advanced Energy Materials 9 (15), 1803795 (2019)
Journal Article
Andersen, M.; Panosetti , C.; Reuter, K.: A Practical Guide to Surface Kinetic Monte Carlo Simulations. Frontiers in Chemistry 7 (4), 202 (2019)
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Blowey, P.J.; Maurer, R.J.; Rochford, L.A.; Duncan, D.A.; Kang, J.-H.; Warr, D.A.; Ramadan, A.J.; Lee, T.-L.; Thakur, P.K.; Costantini, G. et al.; Reuter, K.; Woodruff, D.P.: The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both? The Journal of Physical Chemistry C 123 (13), pp. 8101 - 8111 (2019)
Journal Article
Plaisance, C. P.; Beinlich, S. D.; Reuter, K.: Kinetics-Based Computational Catalyst Design Strategy for the Oxygen Evolution Reaction on Transition-Metal Oxide Surfaces. Journal of Physical Chemistry C 123 (13), pp. 8287 - 8303 (2019)
Journal Article
Kunkel, C.; Schober, C.; Oberhofer, H.; Reuter, K.: Knowledge discovery through chemical space networks: the case of organic electronics. Journal of Molecular Modeling 25 (4), 87 (2019)
Journal Article
Kick, M.; Reuter, K.; Oberhofer, H.: Intricacies of DFT+U, not only in a Numeric Atom Centered Orbital Framework. Journal of Chemical Theory and Computation 15 (3), pp. 1705 - 1718 (2019)
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Margraf, J. T.; Reuter, K.: Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis. ACS Omega 4 (2), pp. 3370 - 3379 (2019)
Journal Article
Michelitsch, G. S.; Reuter, K.: Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches. The Journal of Chemical Physics 150 (7), 074104 (2019)
Journal Article
Andersen, M.; Levchenko, S. V.; Scheffler, M.; Reuter, K.: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), pp. 2752 - 2759 (2019)
Journal Article
Kunkel, C.; Schober, C.; Margraf, J. T.; Reuter, K.; Oberhofer, H.: Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design. Chemistry of Materials 31 (3), pp. 969 - 978 (2019)
Journal Article
Maurer, R. J.; Reuter, K.: Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene. Journal of Physics: Condensed Matter 31 (4), 044003 (2019)
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