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[1] E. Wimmer, R. Najafabadi, et al., “Ab Initio Calculations for Industrial Materials Engineering: Successes and Cha- llenges,” Journal of Physics: Condensed Matter, Vol. 22, No. 38, 2010, p. 384215. doi:10.1088/0953-8984/22/38/384215

has been cited by the following article:

• TITLE: Atomistic Simulations of Formation of Elementary Zr-I Systems

  AUTHORS: Matthew L. Rossi, Christopher D. Taylor

  KEYWORDS: Nuclear Chemistry, Quantum Chemistry, Computational Modelling

  JOURNAL NAME: Open Journal of Physical Chemistry, Vol.1 No.3, November 25, 2011

  ABSTRACT: We report results of simulations on the formation of simple zirconium iodide molecules. Previous work by Wimmer et al. [1] explored the relationship between iodine and a zirconium surface. We investigate the reaction schemes through atomistic simulations to better understand the nature of Zr-I interactions through isolated molecules. The computed energy values of varying Zr-I systems suggests a strong binding mechanism between zirconium and iodine, and offer predictions of likely reaction products. The computed results predict condensation of volatile ZrI4 with ZrI2 to form Zr2I6