Publications of Karsten Reuter

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

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

Schneider, J. and K. Reuter: Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin–Water Interface. The Journal of Physical Chemistry Letters 5 (21), 3859–3862 (2014).

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

Zaum, C., J. Meyer, K. Reuter and K. Morgenstern: Quantitative determination of a nano-object's atom density without atomic resolution. Physical Review B 90 (16), 165418 (2014).

Diller, K., F. Klappenberger, F. Allegretti, A.C. Papageorgiou, S. Fischer, D.A. Duncan, R.J. Maurer, J.A. Lloyd, S.C. Oh, K. Reuter and J.V. Barth: 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., C. Zheng and K. Reuter: Thermodynamics of surface defects at the aspirin/water interface. The Journal of Chemical Physics 141 (12), 124702 (2014).

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

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

Denysenko, D., M. Grzywa, J. Jelic, K. Reuter and D. Volkmer: 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), 5832–5836 (2014).

Denysenko, D., M. Grzywa, J. Jelic, K. Reuter and D. Volkmer: 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), 5942–5946 (2014).

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

Meyer, J. and K. Reuter: Modellierung von Wärmedissipation auf der Nanoskala: ein Einbettungsansatz für chemische Reaktionen auf Metalloberflächen. Angewandte Chemie 126 (18), 4813–4816 (2014).

Goikoetxea, I., J. Meyer, J.I. Juaristi, M. Alducin and K. Reuter: 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. and K. Reuter: 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), 159–170 (2014).

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

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

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

Schott, V., H. Oberhofer, A. Birkner, M. Xu, Y. Wang, M. Muhler, K. Reuter and C. Wöll: Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin-Film Phase of ZnO. Angewandte Chemie International Edition 52 (45), 11925–11929 (2013).