Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model

Barbara Kirchner1, Markus Reiher, Andreas Hille

  • 1Lehrstuhl für Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, 53115 Bonn, Germany. kirchner@thch.uni-bonn.de

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