Publications of Karsten Reuter
All genres
Journal Article (318)
2015
Journal Article
, and K. Reuter: Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al2O3(0 0 0 1). Journal of Catalysis 321, 1–6 (2015).
2014
Journal Article
, , , , , , , K. Reuter and : Evaluating different classes of porous materials for carbon capture. Energy & Environmental Science 7 (12), 4132–4146 (2014).
Journal Article
, , 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).
Journal Article
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).
Journal Article
, , , K. Reuter and : Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields. Journal of Crystal Growth 405, 122–130 (2014).
Journal Article
, , K. Reuter and : Quantitative determination of a nano-object's atom density without atomic resolution. Physical Review B 90 (16), 165418 (2014).
Journal Article
, , , , , , , , , K. Reuter and : 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).
Journal Article
, and K. Reuter: Thermodynamics of surface defects at the aspirin/water interface. The Journal of Chemical Physics 141 (12), 124702 (2014).
Journal Article
, , , , K. Reuter, and : Vibrational spectra and structures of bare and Xe-tagged cationic SinOm+ clusters. The Journal of Chemical Physics 141 (10), 104313 (2014).
Journal Article
, , , , , , , and K. Reuter: Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of Chemical Physics 141 (2), 024105 (2014).
Journal Article
, and K. Reuter: kmos: A lattice kinetic Monte Carlo framework. Computer Physics Communications 185 (7), 2138–2150 (2014).
Journal Article
, , , K. 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. Angewandte Chemie International Edition 53 (23), 5832–5836 (2014).
Journal Article
, , , K. 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. Angewandte Chemie 126 (23), 5942–5946 (2014).
Journal Article
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).
Journal Article
and K. Reuter: Modellierung von Wärmedissipation auf der Nanoskala: ein Einbettungsansatz für chemische Reaktionen auf Metalloberflächen. Angewandte Chemie 126 (18), 4813–4816 (2014).
Journal Article
, , , 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).
Journal Article
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).
Journal Article
, , , , , , , K. Reuter and : 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).
Journal Article
, , K. Reuter, and : Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages. The Journal of Physical Chemistry C 118 (1), 290–297 (2014).
2013
Journal Article
, , and K. Reuter: Computational screening study towards redox-active metal-organic frameworks. New Journal of Physics 15 (11), 115004 (2013).