Article citationsMore>>

M. S. Gordon and M. W. Schmidt, “Advances in Elec- tronic Structure Theory: GAMESS a Decade Later,” In: C. E. Dykstra, G. Frenking, et al., Eds., Theory and App- lications of Computational Chemistry, the First Forty Years, Elsevier, Amsterdam, 2005, pp. 1347-1363. doi:10.1016/B978-044451719-7/50084-6

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