First Principles Study of Propene Polymerization in Ziegler−Natta Heterogeneous Catalysis

  • Mauro Boero
    Contribution from the Max Planck Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany, Joint Research Center for Atom Technology (JRCAT), Angstrom Technology Partnership (ATP), 1-1-4 Higashi, Tsukuba, Ibaraki 305-0046, Japan, and BASF A.G., Polymer Physics and Solid State Physics Department and Polyolefines Department, D-67056 Ludwigshafen, Germany
  • Michele Parrinello
    Contribution from the Max Planck Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany, Joint Research Center for Atom Technology (JRCAT), Angstrom Technology Partnership (ATP), 1-1-4 Higashi, Tsukuba, Ibaraki 305-0046, Japan, and BASF A.G., Polymer Physics and Solid State Physics Department and Polyolefines Department, D-67056 Ludwigshafen, Germany
  • Stephan Hüffer
    Contribution from the Max Planck Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany, Joint Research Center for Atom Technology (JRCAT), Angstrom Technology Partnership (ATP), 1-1-4 Higashi, Tsukuba, Ibaraki 305-0046, Japan, and BASF A.G., Polymer Physics and Solid State Physics Department and Polyolefines Department, D-67056 Ludwigshafen, Germany
  • Horst Weiss
    Contribution from the Max Planck Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany, Joint Research Center for Atom Technology (JRCAT), Angstrom Technology Partnership (ATP), 1-1-4 Higashi, Tsukuba, Ibaraki 305-0046, Japan, and BASF A.G., Polymer Physics and Solid State Physics Department and Polyolefines Department, D-67056 Ludwigshafen, Germany

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