Publications of Karsten Reuter

publisher-version

2010

Journal Article

Carbogno, Christian, Jörg Behler, Karsten Reuter and Axel Groß: Signatures of nonadiabatic O₂ dissociation at Al(111): First-principles fewest-switches study.

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Journal Article

Gahl, Cornelius, Roland Schmidt, Daniel Brete, Erik R. McNellis, Wolfgang Freyer, Robert Carley, Karsten Reuter and Martin Weinelt: Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols.

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Journal Article

Guhl, Hannes, Wolfram Miller and Karsten Reuter: Water adsorption and dissociation on SrTiO₃(001) revisited: A density functional theory study.

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Guhl, Hannes, Wolfram Miller and Karsten Reuter: Oxygen adatoms at SrTiO₃(001): A density-functional theory study.

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Jelić, Jelena, Karsten Reuter and R. Meyer: The role of surface oxides in NO_x storage reduction catalysts.

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Li, F., F. Allegretti, S. Surnev, F.P. Netzer, Y. Zhang, W.-B. Zhang and Karsten Reuter: Oxygen adsorption on stepped Pd(100) surfaces.

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Matera, Sebastian and Karsten Reuter: Transport limitations and bistability for in situ CO oxidation at RuO₂(110): First-principles based multiscale modeling.

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McNellis, Erik R., Christopher Bronner, Jörg Meyer, Martin Weinelt, Petra Tegeder and Karsten Reuter: Azobenzene versus 3,3,5,5-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups.

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McNellis, Erik R., Giuseppe Mercurio, Sebastian Hagen, Felix Leyssner, Jörg Meyer, Serguei Soubatch, Martin Wolf, Karsten Reuter, Petra Tegeder and F.Stefan Tautz: Bulky spacer groups – A valid strategy to control the coupling of functional molecules to surfaces?

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Journal Article

Mercurio, Giuseppe, Erik R. McNellis, Isabel Martin, Sebastian Hagen, Felix Leyssner, Sergei Soubatch, Jörg Meyer, Martin Wolf, Petra Tegeder, F.Stefan Tautz and Karsten Reuter: Structure and energetics of azobenzene on Ag(111): Benchmarking semiempirical dispersion correction approaches.

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publisher-version

Journal Article

Willand, Alex, Matthias Gramzow, S.Alireza Ghasemi, Luigi Genovese, Thierry Deutsch, Karsten Reuter and Stefan Goedecker: Structural metastability of endohedral silicon fullerenes.

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2009

Journal Article

Blum, Volker, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xingou Ren, Karsten Reuter and Matthias Scheffler: Ab initio molecular simulations with numeric atom-centered orbitals.

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Journal Article

Froltsov, Vladimir A. and Karsten Reuter: Robustness of 'cut and splice' genetic algorithms in the structural optimization of atomic clusters.

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Journal Article

Gehrke, Ralf, Philipp Gruene, André Fielicke, Gerard Meijer and Karsten Reuter: Nature of Ar bonding to small Co⁺_n clusters and its effect on the structure determination by far-infrared absorption spectroscopy.

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Journal Article

Gehrke, Ralf and Karsten Reuter: Assessing the efficiency of first-principles basin-hopping sampling.

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Journal Article

Lizzit, S., Yongsheng Zhang, K.L. Kostov, L. Petaccia, A. Baraldi, D. Menzel and Karsten Reuter: O- and H-induced surface core level shifts on Ru(0001): prevalence of the additivity rule.

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Matera, Sebastian and Karsten Reuter: First-principles approach to heat and mass transfer effects in model catalyst studies.

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McNellis, Erik, Jörg Meyer, Abbas Dehghan Baghi and Karsten Reuter: Stabilizing a molecular switch at solid surfaces: A density functional theory study of azobenzene at Cu(111), Ag(111), and Au(111).

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Journal Article

McNellis, Erik R., Jörg Meyer and Karsten Reuter: Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions.

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