Publications of Karsten Reuter

Andersen, M.; Panosetti , C.; Reuter, K.: A Practical Guide to Surface Kinetic Monte Carlo Simulations. Frontiers in Chemistry 7 (4), 202 (2019)

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)

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)

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)

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)

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

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)

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)