Publications of Karsten Reuter

Hille, C.; Ringe, S.; Deimel, M.; Kunkel, C.; Acree, W. E.; Reuter, K.; Oberhofer, H.: 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.; 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)

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)

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)

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)

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)

Lian, T.; Koper, M. T. M.; Reuter, K.; Subotnik, J. E.: Special Topic on Interfacial Electrochemistry and (Photo)electrocatalysis. The Journal of Chemical Physics 150 (4), 041401 (2019)

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)

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

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)

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)

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)

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)

Andersen, M.; Yu, X.; Kick, M.; Wang, Y.; Wöll, C.; Reuter, K.: Infrared Reflection–Absorption Spectroscopy and Density Functional Theory Investigations of Ultrathin ZnO Films Formed on Ag(111). Journal of Physical Chemistry C 122 (9), pp. 4963 - 4971 (2018)

Angı, A.; Sinelnikov, R.; Heenen, H. H.; Meldrum, A.; Veinot, J. G. C.; Scheurer, C.; Reuter, K.; Ashkenazy, O.; Azulay, D.; Balberg, I. et al.; Millo, O.; Rieger, B.: The influence of conjugated alkynyl(aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states. Nanotechnology 29 (35), 355705 (2018)

Döpking, S.; Plaisance, C. P.; Strobusch, D.; Reuter, K.; Scheurer, C.; Matera, S.: Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach. The Journal of Chemical Physics 148 (3), 034102 (2018)

Franz, M.; Panosetti, C.; Große, J.; Amrhein, T.; Reuter, K.; Dähne, M.: Atomic scale switches based on self-assembled surface magic clusters. Applied Physics Letters 112 (25), 253103 (2018)

Köcher, S. S.; Schlecker, P. P. M.; Graf, M.F.; Eichel, R.-A.; Reuter, K.; Granwehr, J.; Scheurer, C.: Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations. Journal of Magnetic Resonance 297, pp. 33 - 41 (2018)

Li, X.; Curtis, F. S.; Rose, T.; Schober, C.; Vazquez-Mayagoitia, A.; Reuter, K.; Oberhofer, H.; Marom, N.: Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation. The Journal of Chemical Physics 148 (24), 241701 (2018)

Lischka , M.; Michelitsch, G. S.; Martsinovich, N.; Eichhorn, J.; Rastgoo-Lahrood, A.; Strunskus, T.; Breuer, R.; Reuter, K.; Schmittel, M.; Lackinger, M.: Remote functionalization in surface-assisted dehalogenation by conformational mechanics: organometallic self-assembly of 3,3′,5,5′-tetrabromo-2,2′,4,4′,6,6′-hexafluorobiphenyl on Ag(111). Nanoscale 10 (25), pp. 12035 - 12044 (2018)