Publications of Karsten Reuter

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)

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)

Matera, S.; Maestri, M.; Cuoci∥, A.; Reuter, K.: Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics. ACS Catalysis 4 (11), pp. 4081 - 4092 (2014)

Schneider, J.; Reuter, K.: Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin–Water Interface. The Journal of Physical Chemistry Letters 5 (21), pp. 3859 - 3862 (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)

Zaum, C.; Meyer, J.; Reuter, K.; Morgenstern, K.: Quantitative determination of a nano-object's atom density without atomic resolution. Physical Review B 90 (16), 165418 (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)

Schneider, J.; Zheng, C.; Reuter, K.: Thermodynamics of surface defects at the aspirin/water interface. The Journal of Chemical Physics 141 (12), 124702 (2014)

Savoca, M.; Langer, J.; Harding, D. J.; Palagin, D.; Reuter, K.; Dopfer, O.; Fielicke, A.: Vibrational spectra and structures of bare and Xe-tagged cationic Si_nO_m⁺ clusters. The Journal of Chemical Physics 141 (10), 104313 (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)

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

Meyer, J.; Reuter, K.: Modeling Heat Dissipation at the Nanoscale: An Embedding Approach for Chemical Reaction Dynamics on Metal Surfaces. Angewandte Chemie International Edition 53 (18), p. 4721 - 4721 (2014)

Meyer, J.; Reuter, K.: Modellierung von Wärmedissipation auf der Nanoskala: ein Einbettungsansatz für chemische Reaktionen auf Metalloberflächen. Angewandte Chemie 126 (18), pp. 4813 - 4816 (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)

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)

Mercurio, G.; Maurer, R. J.; Hagen, S.; Leyssner, F.; Meyer, J.; Tegeder, P.; Soubatch, S.; Reuter, K.; Tautz, F. S.: X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries. Frontiers in Physics 2 (2), pp. 1 - 13 (2014)

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)

Jelic, J.; Denysenko, D.; Volkmer, D.; Reuter, K.: Computational screening study towards redox-active metal-organic frameworks. New Journal of Physics 15 (11), 115004 (2013)