Publications of Karsten Reuter
All genres
Journal Article (346)
2015
Journal Article
, and K. Reuter: First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO2(110) surface. Physical Review B 92 (7), 075308 (2015).
Journal Article
, , , , , 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).
Journal Article
, , and K. Reuter: Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. Physical Review Letters 115 (4), 046102 (2015).
Journal Article
, , and K. Reuter: Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100). The Journal of Chemical Physics 143 (3), 034705 (2015).
Journal Article
, , , , , , K. Reuter, and : Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability. The Journal of Physical Chemistry C 119 (27), 15455–15468 (2015).
Journal Article
, , , , , , , , , , K. Reuter and : 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).
Journal Article
, , K. Reuter and : 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 21 (22), 8188–8199 (2015).
Journal Article
, 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).
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).