Publications of Karsten Reuter
All genres
Journal Article (345)
2015
Journal Article
, Matthias Scheffler and Karsten Reuter: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO.
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, and Karsten Reuter: Interfacial Challenges in Solid-State Li Ion Batteries.
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, , , , , and Karsten Reuter: Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling.
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, , , Karsten Reuter and : Global Materials Structure Search with Chemically Motivated Coordinates.
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, , and Karsten Reuter: Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation.
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and Karsten Reuter: Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111).
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, , , , , , , , , , Karsten Reuter and : Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs.
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, , , , , , , Karsten Reuter and : Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization.
2014
Journal Article
, , Karsten Reuter, and : Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages.
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, , , , , , , and Karsten Reuter: Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.
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, , , Karsten Reuter and : 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
, , , Karsten Reuter and : Scorpionate-Type Coordination in MFU-4l Metal–Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites.
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, , , , , , , , , Karsten Reuter and : Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver.
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, , , and Karsten Reuter: Role of Physisorption States in Molecular Scattering: A Semilocal Density-Functional Theory Study on O2/Ag(111).
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, , , Karsten Reuter and : Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields.
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, and Karsten Reuter: kmos: A lattice kinetic Monte Carlo framework.
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and Karsten Reuter: CO Oxidation on Pd(100) Versus PdO(101)-(5–√×5–√)R27∘: First-Principles Kinetic Phase Diagrams and Bistability Conditions.
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, , , , , , , Karsten Reuter and : Evaluating different classes of porous materials for carbon capture.
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, , and Karsten Reuter: Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics.
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, , , , , , , Karsten Reuter and : X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries.