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Catalysis Modelling Group

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    2013

  1. R. Marchal, A. Genest, S. Krüger, N. Rösch:
    Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential, J. Phys. Chem. C 117, 21810-21812 (2013); DOI: 10.1021/jp4061686.

  2. Ch.-Ch. Chiu, A. Genest, N. Rösch:
    Formation of Propane in the Aqueous-Phase Processing of 1-Propanol over Platinum: A DFT Study, ChemCatChem. 5, 3299-3308 (2013); DOI: 10.1002/cctc.201300184.

  3. D. Basaran, A.Genest, J. A. Lercher, N. Rösch:
    Formation of CO2 and Ethane from Propionyl over Platinum: A Density Functional Theory Study, ACS Catalysis 3, 1730-1738 (2013); DOI: 10.1021/cs400204p.

  4. Z.-J. Zhao, L. V. Moskaleva, N. Rösch:
    Formation of n-Hexane from Methylcyclopentane via a Metallacyclobutane Intermediate at Step Sites of Pt Surfaces: Mechanism from First-Principles Calculations, J. Catal. 299, 146-149 (2013); DOI: 10.1016/j.jcat.2012.11.033

  5. Z.-J. Zhao, L. V. Moskaleva, N. Rösch:
    Ring-Opening Reactions of Methylcyclopentane over Metal (M = Pt, Rh, Ir and Pd) Catalysts. A Mechanistic Study from First-Principles Calculations, ACS Catalysis 3, 196-205 (2013); DOI: 10.1021/cs3005924.

  6. A. Nikodem, A. V. Matveev, B.-X. Zheng, N. Rösch:
    Efficient Two-Step Procedures for Locating Transition States of Surface Reactions, J. Chem. Theor. Comp. 9, 588-599 (2013); DOI: 10.1021/ct300728a.

  7. 2012

  8. Juan A. Santana, N. Rösch:
    Hydrogen Adsorption on and Spillover from Au- and Cu-Supported Pt3 and Pd3 Clusters: A Density Functional Study, Phys. Chem. Chem. Phys. 14, 16062-16069 (2012); DOI: 10.1039/c2cp43080k.

  9. W. A. Eger, A. Genest, B. Rieger, N. Rösch:
    Carbon Dioxide Insertion into Diamines. A Computational Study of Solvent Effects, ChemSusChem 10, 1967-1973 (2012); DOI: 10.1002/cssc.201200222.

  10. C.-R. Chang, Z.-J. Zhao, K. Köhler, A. Genest, J. Li, N. Rösch:
    Theoretical Investigations on Pd Leaching in CO Atmosphere, Catal. Sci. Tech. 2, 2238-2248 (2012); DOI: 10.1039/c2cy20441j.

  11. R. Koitz, Th. M. Soini, A. Genest, S. B. Trickey, N. Rösch:
    Scalable Properties of Metal Clusters: A Comparative Study of Modern Exchange-Correlation Functionals, J. Chem. Phys. 137, 034102, 1-9 (2012); DOI: 10.1063/1.4733670.

  12. V. Yudanov, A. Genest, S. Schauermann, H.-J. Freund, N. Rösch:

    Size-Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value, Nano Letters 12, 2134-2149 (2012); DOI: 10.1021/nl300515z.