Publications of Karsten Reuter

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

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

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

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

Müller, M.; Diller, K.; Maurer, R. J.; Reuter, K.: 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.; Reuter, K.; van Santen, R. A.: Quantum chemistry of the oxygen evolution reaction on cobalt(II,III) oxide – implications for designing the optimal catalyst. Faraday Discussions 188, pp. 199 - 226 (2016)

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

Wang, T.; Reuter, K.: 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.; Voss, J.; Reuter, K.: Interfacial Challenges in Solid-State Li Ion Batteries. The Journal of Physical Chemistry Letters 6 (22), pp. 4599 - 4604 (2015)

Denysenko, D.; Jelic, J.; Magdysyuk, O. V.; Reuter, K.; Volkmer, D.: 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, pp. 146 - 150 (2015)

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

Berger, D.; Oberhofer, H.; Reuter, K.: 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)

Matera, S.; Blomberg, S.; Hoffmann, M. J.; Zetterberg, J.; Gustafson, J.; Lundgren, E.; Reuter, K.: Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling. ACS Catalysis 5 (8), pp. 4514 - 4518 (2015)

Rittmeyer, S. P.; Meyer, J.; Juaristi, J. I.; Reuter, K.: Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. Physical Review Letters 115 (4), 046102 (2015)

Bukas, V. J.; Mitra, S.; Meyer, J.; Reuter, K.: Fingerprints of energy dissipation for exothermic surface chemical reactions: O₂ on Pd(100). The Journal of Chemical Physics 143 (3), 034705 (2015)

Blobner, F.; Abufager, P. N.; Han, R.; Bauer, J.; Duncan, D. A.; Maurer, R. J.; Reuter, K.; Feulner, P.; Allegretti, F.: Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability. The Journal of Physical Chemistry C 119 (27), pp. 15455 - 15468 (2015)

Wang, Z.; Heinke, L.; Jelic, J.; Cakici, M.; Dommaschk, M.; Maurer, R. J.; Oberhofer, H.; Grosjean, S.; Herges, R.; Bräse, S. et al.; Reuter, K.; Wöll, C.: Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs. Physical Chemistry Chemical Physics 17 (22), pp. 14582 - 14587 (2015)

Denysenko, D.; Jelic, J.; Reuter, K.; Volkmer, D.: Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal–Organic Frameworks Comprising Single-Site Active Centers. Chemistry – A European Journal 21 (22), pp. 8188 - 8199 (2015)

Hoffmann, M. J.; Scheffler, M.; Reuter, K.: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis 5 (2), pp. 1199 - 1209 (2015)