Publications of Karsten Reuter

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)

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)

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)

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)

Schaub, T. A.; Margraf, J. T.; Zakharov, L.; Reuter, K.; Jasti,  . R.: Strain-Promoted Reactivity of Alkyne-Containing Cycloparaphenylenes. Angewandte Chemie International Edition 57 (50), pp. 16348 - 16353 (2018)

Schaub, T. A.; Margraf, J. T.; Zakharov, L.; Reuter, K.; Jasti,  . R.: Strain-Promoted Reactivity of Alkyne-Containing Cycloparaphenylenes. Angewandte Chemie 130 (50), pp. 1586 - 16591 (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)

Uphoff, M.; Michelitsch, G. S.; Hellwig, R.; Reuter, K.; Brune, H.; Klappenberger, F.; Barth, J. V.: Assembly of Robust Holmium-Directed 2D Metal–Organic Coordination Complexes and Networks on the Ag(100) Surface. ACS Nano 12 (11), pp. 11552 - 11560 (2018)

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

Margraf, J. T.; Reuter, K.: Making the Coupled Cluster Correlation Energy Machine-Learnable. The Journal of Physical Chemistry A 122 (30), pp. 6343 - 6348 (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)

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)

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)

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)

Schreiber, M. W.; Plaisance, C. P.; Baumgärtl, M.; Reuter, K.; Jentys, A.; Bermejo-Deval, R.; Lercher, J. A.: Lewis–Brønsted Acid Pairs in Ga/H-ZSM-5 To Catalyze Dehydrogenation of Light Alkanes. Journal of the American Chemical Society 140 (14), pp. 4849 - 4859 (2018)

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)

Rötzer, M. D.; Krause, M.; Crampton, A. S.; Mitterreiter, E.; Heenen, H. H.; Schweinberger, F. F.; Reuter, K.; Heiz, U.: Surface chemistry of 1- and 3-Hexyne on Pt(111): desorption, decomposition and dehydrocyclization. The Journal of Physical Chemistry C 122 (8), pp. 4428 - 4436 (2018)

Yao, Z.; Reuter, K.: First-Principles Computational Screening of Dopants to Improve the Deacon Process over RuO₂. ChemCatChem 10 (2), pp. 465 - 469 (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)

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