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Doctor of Philosophy, (Theoretical Chemistry)
Study Completed: 2008
College of Sciences
The electronic, structural and magnetic properties of the Chromium Dihalides: From the gas-phase to the solid-state
Mr. Vest used quantum theoretical computer simulations to determine the properties of chromium dihalides from small clusters in the gas phase to the infinite bulk system. The results are supported by gas-phase electron diffraction experiments carried out in collaboration with the experimental electron diffraction group at the Budapest University of Technology and Economics. The magnetic and structural properties for small clusters closely resemble that for the solid-state. The process of nucleation, which was open to speculation for several decades, has been resolved for the first time by computer simulations on Massey''ssupercomputer facility in Auckland.
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Last updated on Tuesday 04 April 2017