Publications of Karsten Reuter

Liu, Y., S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez and J.A. Lercher: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie 128 (19), 5817–5820 (2016).

Maurer, R.J., V.G. Ruiz Lopez, J.C. Cisnéros, W. Liu, N. Ferri, K. Reuter and A. Tkatchenko: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Progress in Surface Science 91 (2), 72–100 (2016).

Stöhr, M., G.S. Michelitsch, J.C. Tully, K. Reuter and R.J. Maurer: Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics 114 (15), 151101 (2016).

Ferreira, A.R., K. Reuter and C. Scheurer: DFT simulations of ⁷Li solid state NMR spectral parameters and Li⁺ ion migration barriers in Li₂ZrO₃. RSC Advances 6 (47), 41015–41024 (2016).

Andersen, M., A.J. Medford, J.K. Nørskov and K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie 128 (17), 5296–5300 (2016).

Andersen, M., A.J. Medford, J.K. Nørskov and K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie International Edition 55 (17), 5210–5214 (2016).

Maurer, R.J., W. Liu, I. Poltavskyi, T. Stecher, H. Oberhofer, K. Reuter, K. Reuter and A. Tkatchenko: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters 116 (14), 146101 (2016).

Lloyd, J.A., A.C. Papageorgiou, S. Fischer, S.C. Oh, Ö. Saǧlam, K. Diller, D.A. Duncan, F. Allegretti, F. Klappenberger, M. Stöhr, R.J. Maurer, K. Reuter, J. Reichert and J.V. Barth: Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). Nano Letters 16 (3), 1884–1889 (2016).

Hahn, M.W., J. Jelic, E. Berger, K. Reuter, A. Jentys and J.A. Lercher: Role of Amine Functionality for CO₂ Chemisorption on Silica. The Journal of Physical Chemistry B 120 (8), 1988–1995 (2016).

Reuter, K.: Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis. Catalysis Letters 146 (3), 541–563 (2016).

Schober, C., K. Reuter and H. Oberhofer: Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values. The Journal of Chemical Physics 144 (5), 054103 (2016).

Karan, S., N. Li, Y. Zhang, Y. He, I.-P. Hong, H. Song, J.-T. Lü, Y. Wang, L. Peng, K. Wu, G.S. Michelitsch, R.J. Maurer, K. Diller, K. Reuter, A. Weismann and R. Berndt: Spin Manipulation by Creation of Single-Molecule Radical Cations. Physical Review Letters 116 (2), 027201 (2016).

Müller, M., K. Diller, R.J. Maurer and K. Reuter: Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). The Journal of Chemical Physics 114 (2), 024701 (2016).

Plaisance, C.P., K. Reuter and R.A. van Santen: Quantum chemistry of the oxygen evolution reaction on cobalt(II,III) oxide – implications for designing the optimal catalyst. Faraday Discussions 188, 199–226 (2016).

Panosetti, C., K. Krautgasser, D. Palagin, K. Reuter and R.J. Maurer: Global Materials Structure Search with Chemically Motivated Coordinates. Nano Letters 15 (12), 8044–8048 (2015).

Wang, T. and K. Reuter: Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO₂(111). The Journal of Chemical Physics 143 (20), 204702 (2015).

Luntz, A.C., J. Voss and K. Reuter: Interfacial Challenges in Solid-State Li Ion Batteries. The Journal of Physical Chemistry Letters 6 (22), 4599–4604 (2015).

Denysenko, D., J. Jelic, O.V. Magdysyuk, K. Reuter and D. Volkmer: Elucidating Lewis acidity of metal sites in MFU-4l metal-organic frameworks: N₂O and CO₂ adsorption in MFU-4l, Cu^I-MFU-4l and Li-MFU-4l. Microporous and Mesoporous Materials 216, 146–150 (2015).

Willenbockel, M., R.J. Maurer, C. Bronner, M. Schulze, B. Stadtmüller, S. Soubatch, P. Tegeder, K. Reuter and F.S. Tautz: Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization. Chemical Communications 51 (83), 15324–15327 (2015).

Berger, D., H. Oberhofer and K. Reuter: First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO₂(110) surface. Physical Review B 92 (7), 075308 (2015).