Publications of Karsten Reuter

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)

García-Mota, M.; Rieger, M.; Reuter, K.: Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al₂O₃(0 0 0 1). Journal of Catalysis 321, pp. 1 - 6 (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)

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)

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)

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)

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)

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)

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)

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)

Abufager, P. N.; Zampieri, G.; Reuter, K.; Martiarena, M. L.; Busnengo, H. F.: Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages. The Journal of Physical Chemistry C 118 (1), pp. 290 - 297 (2014)

Berger, D.; Logsdail, A. J.; Oberhofer, H.; Farrow, M. R.; Catlow, C. R. A.; Sherwood, P.; Sokol, A. A.; Blum, V.; Reuter, K.: Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of Chemical Physics 141 (2), 024105 (2014)

Denysenko, D.; Grzywa, M.; Jelic, J.; Reuter, K.; Volkmer, D.: Scorpionate-Type Coordination in MFU-4l Metal–Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites. Angewandte Chemie International Edition 53 (23), pp. 5832 - 5836 (2014)

Denysenko, D.; Grzywa, M.; Jelic, J.; Reuter, K.; Volkmer, D.: Scorpionate-Type Coordination in MFU-4l Metal–Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites. Angewandte Chemie 126 (23), pp. 5942 - 5946 (2014)

Diller, K.; Klappenberger, F.; Allegretti, F.; Papageorgiou, A. C.; Fischer, S.; Duncan, D. A.; Maurer, R. J.; Lloyd, J. A.; Oh, S. C.; Reuter, K. et al.; Barth, J. V.: Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. The Journal of Chemical Physics 141 (14), 144703 (2014)

Goikoetxea, I.; Meyer, J.; Juaristi, J. .; Alducin, M.; Reuter, K.: Role of Physisorption States in Molecular Scattering: A Semilocal Density-Functional Theory Study on O₂/Ag(111). Physical Review Letters 112 (15), 156101 (2014)

Greiner, M.; Elts, E.; Schneider, J.; Reuter, K.; Briesen, H.: Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields. Journal of Crystal Growth 405, pp. 122 - 130 (2014)

Hoffmann, M. J.; Matera, S.; Reuter, K.: kmos: A lattice kinetic Monte Carlo framework. Computer Physics Communications 185 (7), pp. 2138 - 2150 (2014)

Hoffmann, M. J.; Reuter, K.: CO Oxidation on Pd(100) Versus PdO(101)-(5–√×5–√)R27∘: First-Principles Kinetic Phase Diagrams and Bistability Conditions. Topics in Catalysis 57 (1-4), pp. 159 - 170 (2014)

Huck, J. M.; Lin, L.-C.; Berger, A. H.; Shahrak, M. N.; Martin, R. L.; Bhown, A. S.; Haranczyk, M.; Reuter, K.; Smit, B.: Evaluating different classes of porous materials for carbon capture. Energy & Environmental Science 7 (12), pp. 4132 - 4146 (2014)