Publications of Karsten Reuter

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).

Maurer, R.J. and K. Reuter: 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. and K. Reuter: 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., 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).

Plaisance, C.P., S.D. Beinlich and K. Reuter: Kinetics-Based Computational Catalyst Design Strategy for the Oxygen Evolution Reaction on Transition-Metal Oxide Surfaces. Journal of Physical Chemistry C 123 (13), 8287–8303 (2019).

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

Angı, A., R. Sinelnikov, H.H. Heenen, A. Meldrum, J.G.C. Veinot, C. Scheurer, K. Reuter, O. Ashkenazy, D. Azulay, I. Balberg, O. Millo and B. Rieger: 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., C.P. Plaisance, D. Strobusch, K. Reuter, C. Scheurer and S. Matera: 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., C. Panosetti, J. Große, T. Amrhein, K. Reuter and M. Dähne: Atomic scale switches based on self-assembled surface magic clusters. Applied Physics Letters 112 (25), 253103 (2018).

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

Li, X., F.S. Curtis, T. Rose, C. Schober, A. Vazquez-Mayagoitia, K. Reuter, H. Oberhofer and N. Marom: 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., G.S. Michelitsch, N. Martsinovich, J. Eichhorn, A. Rastgoo-Lahrood, T. Strunskus, R. Breuer, K. Reuter, M. Schmittel and M. Lackinger: 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), 12035–12044 (2018).

Liu, Z., T. Stecher, H. Oberhofer, K. Reuter and C. Scheurer: Response properties at the dynamic water/dichloroethane liquid–liquid interface. Molecular Physics 116 (21-22), 3409–3416 (2018).

Liu, Z., J. Timmermann, K. Reuter and C. Scheurer: Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons. The Journal of Physical Chemistry B 122 (2), 770–779 (2018).