Publications of Karsten Reuter

Journal Article (347)

2015
Journal Article
Denysenko, Dmytro, Jelena Jelic, Karsten Reuter and Dirk Volkmer: Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal–Organic Frameworks Comprising Single-Site Active Centers.
Journal Article
García-Mota, Mónica, Michael Rieger and Karsten Reuter: Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al2O3(0 0 0 1).
Journal Article
Hoffmann, Max J., Matthias Scheffler and Karsten Reuter: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO.
Journal Article
Luntz, Alan C., Johannes Voss and Karsten Reuter: Interfacial Challenges in Solid-State Li Ion Batteries.
Journal Article
Matera, S., S. Blomberg, M.J. Hoffmann, J. Zetterberg, J. Gustafson, E. Lundgren and Karsten Reuter: Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling.
Journal Article
Panosetti, Chiara, Konstantin Krautgasser, Dennis Palagin, Karsten Reuter and Reinhard J. Maurer: Global Materials Structure Search with Chemically Motivated Coordinates.
Journal Article
Rittmeyer, Simon P., Jörg Meyer, J.Iñaki Juaristi and Karsten Reuter: Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation.
Journal Article
Wang, Tongyu and Karsten Reuter: Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111).
Journal Article
Wang, Zhengbang, Lars Heinke, Jelena Jelic, Murat Cakici, Marcel Dommaschk, Reinhard J. Maurer, Harald Oberhofer, Sylvain Grosjean, Rainer Herges, Stefan Bräse, Karsten Reuter and Christof Wöll: Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs.
Journal Article
Willenbockel, Martin, Reinhard J. Maurer, Christopher Bronner, Michael Schulze, Benjamin Stadtmüller, Serguei Soubatch, Petra Tegeder, Karsten Reuter and F.Stefan Tautz: Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization.
2014
Journal Article
Abufager, P.N., G. Zampieri, Karsten Reuter, M.L. Martiarena and H.F. Busnengo: Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages.
Journal Article
Berger, Daniel, Andrew J. Logsdail, Harald Oberhofer, Matthew R. Farrow, C.Richard A. Catlow, Paul Sherwood, Alexey A. Sokol, Volker Blum and Karsten Reuter: Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.
Journal Article
Denysenko, Dmytro, Maciej Grzywa, Jelena Jelic, Karsten Reuter and Dirk Volkmer: Scorpionate-Type Coordination in MFU-4l Metal–Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites.
Journal Article
Denysenko, Dmytro, Maciej Grzywa, Jelena Jelic, Karsten Reuter and Dirk Volkmer: Scorpionate-Type Coordination in MFU-4l Metal–Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites.
Journal Article
Diller, Katharina, Florian Klappenberger, Francesco Allegretti, Anthoula C. Papageorgiou, Sybille Fischer, David A. Duncan, Reinhard J. Maurer, Julian A. Lloyd, Seung Cheol Oh, Karsten Reuter and Johannes V. Barth: Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver.
Journal Article
Goikoetxea, I., J. Meyer, J.I. Juaristi, M. Alducin and Karsten Reuter: Role of Physisorption States in Molecular Scattering: A Semilocal Density-Functional Theory Study on O2/Ag(111).
Journal Article
Greiner, Maximilian, Ekaterina Elts, Julian Schneider, Karsten Reuter and Heiko Briesen: Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields.
Journal Article
Hoffmann, Max J., Sebastian Matera and Karsten Reuter: kmos: A lattice kinetic Monte Carlo framework.
Journal Article
Hoffmann, Max J. and Karsten Reuter: CO Oxidation on Pd(100) Versus PdO(101)-(5–√×5–√)R27∘: First-Principles Kinetic Phase Diagrams and Bistability Conditions.
Journal Article
Huck, Johanna M., Li-Chiang Lin, Adam H. Berger, Mahdi Niknam Shahrak, Richard L. Martin, Abhoyjit S. Bhown, Maciej Haranczyk, Karsten Reuter and Berend Smit: Evaluating different classes of porous materials for carbon capture.
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