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Full-Text Articles in Chemistry
Structure–Mutagenicity Relationships And Energies Of 1-, And 2-Nitrotriphenylenes [Abstract], Kefa Karimu Onchoke
Structure–Mutagenicity Relationships And Energies Of 1-, And 2-Nitrotriphenylenes [Abstract], Kefa Karimu Onchoke
Faculty Publications
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Computational Studies Of The Properties Of Copper Oxide Clusters And The Reactions Of Phenol And Chlorinated Phenols With Copper Oxide Clusters, Gyun-Tack Bae
LSU Doctoral Dissertations
We used ab initio simulations and calculations to study the structures and stabilities of copper oxide clusters, CunOn (n=1-8) and CuOn (n=1-6). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. In CunOn clusters with n=1-8, a transition from planar to nonplanar geometries occurs at n=4. In CuOn clusters with n=1-6, all geometries of neutral, positively, and negatively charged clusters are planar or near planar structures. Selected electronic properties, including binding energies, ionization energies, and electronic affinities, were calculated and examined as a function of n. Stabilities were examined by …