Publications of Karsten Reuter
All genres
Journal Article (347)
2015
Journal Article
21 (22), pp. 8188 - 8199 (2015)
Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal–Organic Frameworks Comprising Single-Site Active Centers. Chemistry – A European Journal
Journal Article
321, pp. 1 - 6 (2015)
Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al2O3(0 0 0 1). Journal of Catalysis
Journal Article
5 (2), pp. 1199 - 1209 (2015)
Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis
Journal Article
6 (22), pp. 4599 - 4604 (2015)
Interfacial Challenges in Solid-State Li Ion Batteries. The Journal of Physical Chemistry Letters
Journal Article
5 (8), pp. 4514 - 4518 (2015)
Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling. ACS Catalysis
Journal Article
15 (12), pp. 8044 - 8048 (2015)
Global Materials Structure Search with Chemically Motivated Coordinates. Nano Letters
Journal Article
115 (4), 046102 (2015)
Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. Physical Review Letters
Journal Article
143 (20), 204702 (2015)
Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111). The Journal of Chemical Physics
Journal Article
17 (22), pp. 14582 - 14587 (2015)
Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs. Physical Chemistry Chemical Physics
Journal Article
51 (83), pp. 15324 - 15327 (2015)
Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization. Chemical Communications 2014
Journal Article
118 (1), pp. 290 - 297 (2014)
Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages. The Journal of Physical Chemistry C
Journal Article
141 (2), 024105 (2014)
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of Chemical Physics
Journal Article
53 (23), pp. 5832 - 5836 (2014)
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
Journal Article
126 (23), pp. 5942 - 5946 (2014)
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
Journal Article
141 (14), 144703 (2014)
Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. The Journal of Chemical Physics
Journal Article
112 (15), 156101 (2014)
Role of Physisorption States in Molecular Scattering: A Semilocal Density-Functional Theory Study on O2/Ag(111). Physical Review Letters
Journal Article
405, pp. 122 - 130 (2014)
Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields. Journal of Crystal Growth
Journal Article
185 (7), pp. 2138 - 2150 (2014)
kmos: A lattice kinetic Monte Carlo framework. Computer Physics Communications
Journal Article
57 (1-4), pp. 159 - 170 (2014)
CO Oxidation on Pd(100) Versus PdO(101)-(5–√×5–√)R27∘: First-Principles Kinetic Phase Diagrams and Bistability Conditions. Topics in Catalysis
Journal Article
7 (12), pp. 4132 - 4146 (2014)
Evaluating different classes of porous materials for carbon capture. Energy & Environmental Science