Publications of Karsten Reuter

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

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

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).

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

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

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).

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).

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).

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).

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).

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).

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

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).

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).