De novo prediction of the ground state structure of transition metal complexes.
Description:
One of the main goals of computational methods is to identify reasonable geometries for target materials. Organometallic complexes have been investigated in this dissertation research, entailing a significant challenge based on transition metal diversity and the associated complexity of the ligands. A large variety of theoretical methods have been employed to determine ground state geometries of organometallic species. An impressive number of transition metals entailing diverse isomers (e.g., g…
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Date:
December 2004
Creator:
Buda, Corneliu
Partner:
UNT Libraries