Publications of Karsten Reuter
All genres
Journal Article (348)
201.
Journal Article
216, pp. 146 - 150 (2015)
Elucidating Lewis acidity of metal sites in MFU-4l metal-organic frameworks: N2O and CO2 adsorption in MFU-4l, CuI-MFU-4l and Li-MFU-4l. Microporous and Mesoporous Materials 202.
Journal Article
51 (83), pp. 15324 - 15327 (2015)
Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization. Chemical Communications 203.
Journal Article
92 (7), 075308 (2015)
First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO2(110) surface. Physical Review B 204.
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 205.
Journal Article
115 (4), 046102 (2015)
Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. Physical Review Letters 206.
Journal Article
143 (3), 034705 (2015)
Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100). The Journal of Chemical Physics 207.
Journal Article
119 (27), pp. 15455 - 15468 (2015)
Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability. The Journal of Physical Chemistry C 208.
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 209.
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 210.
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 211.
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 212.
Journal Article
7 (12), pp. 4132 - 4146 (2014)
Evaluating different classes of porous materials for carbon capture. Energy & Environmental Science 213.
Journal Article
4 (11), pp. 4081 - 4092 (2014)
Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics. ACS Catalysis 214.
Journal Article
5 (21), pp. 3859 - 3862 (2014)
Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin–Water Interface. The Journal of Physical Chemistry Letters 215.
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 216.
Journal Article
90 (16), 165418 (2014)
Quantitative determination of a nano-object's atom density without atomic resolution. Physical Review B 217.
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 218.
Journal Article
141 (12), 124702 (2014)
Thermodynamics of surface defects at the aspirin/water interface. The Journal of Chemical Physics 219.
Journal Article
141 (10), 104313 (2014)
Vibrational spectra and structures of bare and Xe-tagged cationic SinOm+ clusters. The Journal of Chemical Physics 220.
Journal Article
141 (2), 024105 (2014)
Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of Chemical Physics