Publications of Karsten Reuter
All genres
Journal Article (346)
Journal Article
, , , , K. Reuter, , and : Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie International Edition 55 (19), 5723–5726 (2016).
Journal Article
, , , , K. Reuter, , and : Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie 128 (19), 5817–5820 (2016).
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, V.G. Ruiz Lopez, J.C. Cisnéros, , N. Ferri, K. Reuter and A. Tkatchenko: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Progress in Surface Science 91 (2), 72–100 (2016).
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, , , K. Reuter and : Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics 114 (15), 151101 (2016).
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, K. Reuter and : DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3. RSC Advances 6 (47), 41015–41024 (2016).
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, , and K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie 128 (17), 5296–5300 (2016).
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, , and K. Reuter: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie International Edition 55 (17), 5210–5214 (2016).
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, W. Liu, I. Poltavskyi, , , , K. Reuter and A. Tkatchenko: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters 116 (14), 146101 (2016).
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, , , , , , , , , , , K. Reuter, and : Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). Nano Letters 16 (3), 1884–1889 (2016).
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, , , K. Reuter, and : Role of Amine Functionality for CO2 Chemisorption on Silica. The Journal of Physical Chemistry B 120 (8), 1988–1995 (2016).
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K. Reuter: Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis. Catalysis Letters 146 (3), 541–563 (2016).
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, K. Reuter and : Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values. The Journal of Chemical Physics 144 (5), 054103 (2016).
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, , , , , , , , , , , , , K. Reuter, and : Spin Manipulation by Creation of Single-Molecule Radical Cations. Physical Review Letters 116 (2), 027201 (2016).
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, , and K. Reuter: Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). The Journal of Chemical Physics 114 (2), 024701 (2016).
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, K. Reuter and : Quantum chemistry of the oxygen evolution reaction on cobalt(II,III) oxide – implications for designing the optimal catalyst. Faraday Discussions 188, 199–226 (2016).
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, , , K. Reuter and : Global Materials Structure Search with Chemically Motivated Coordinates. Nano Letters 15 (12), 8044–8048 (2015).
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and K. Reuter: Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111). The Journal of Chemical Physics 143 (20), 204702 (2015).
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, and K. Reuter: Interfacial Challenges in Solid-State Li Ion Batteries. The Journal of Physical Chemistry Letters 6 (22), 4599–4604 (2015).
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, , , K. Reuter and : 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 216, 146–150 (2015).
Journal Article
, , , , , , , K. Reuter and : Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization. Chemical Communications 51 (83), 15324–15327 (2015).