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The study illustrated how Kohn-Sham density functional theory (KS-DFT) could be utilized to provide a computational supplement, when experimental ligand-field results are unobtainable.

Sterically pressured mid- to high-valent uranium complexes with an aryloxide substituted triazacyclononane ligand scaffold are analyzed for carbon dioxide activation and transformation chemistry. The molecular structures of the synthesized uranium carbamate complexes have highlighted the different reactivities due to the steric pressure introduced by the alkyl derivatized tris(aryloxide) triazacyclononane ligand.

Several studies are conducted to explain the structural and spectroscopic characterization of a charge-separated uranium benzophenone ketyl radical complex. The complex is shown to be highly reactive, giving out methoxide complex on isolation.

Research has been conducted on ligand-field theory. The authors discuss the use of Amsterdam Density Functional package in constraining Kohn-Sham density functional theory in order to define the transition from Kohn-Sham density functional theory to ligand-field theory in the parametrical d (super)q model form.