Computational Investigation of Molecular Optoelectronic and Biological Systems
Description:
The scope of work in this dissertation has comprised several major investigations on applications and theoretical studies of ab initio quantum mechanics and density functional theory where those techniques were applied to the following: (i) investigation of the performance of density functionals for the computations of molecular properties of 3d transition metal containing systems; (ii) guidance for experimental groups for rational design of macrometallocyclic multinuclear complexes with superi…
more
Date:
August 2011
Creator:
Tekarli, Sammer M.