Publications of Karsten Reuter

Blowey, P.J., R.J. Maurer, L.A. Rochford, D.A. Duncan, J.-H. Kang, D.A. Warr, A.J. Ramadan, T.-L. Lee, P.K. Thakur, G. Costantini, K. Reuter and D.P. Woodruff: The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both? The Journal of Physical Chemistry C 123 (13), 8101–8111 (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).

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).

Kick, M., K. Reuter and H. Oberhofer: Intricacies of DFT+U, not only in a Numeric Atom Centered Orbital Framework. Journal of Chemical Theory and Computation 15 (3), 1705–1718 (2019).

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

Andersen, M., S.V. Levchenko, M. Scheffler and K. Reuter: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), 2752–2759 (2019).

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).

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).

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

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

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

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

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

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).

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).