Density Functional Theory Study of 12mer Single-Strand Guanine Oligomer and Associated Muon Hyperfine Interaction.

Density functional theory method at the B3LYP/6-31G level was used to determine the structure of 12mer single-strand guanine oligomers. The length and width of the optimized structure are 38.7 and 18.

Density Functional Theory Studies of the Electronic Structure and Muon Hyperfine Interaction in [Au(SR)] and [Au(SeR)] Nanoclusters.

Density functional theory computational investigation was performed to study the electronic structures, muon sites, and the associated hyperfine interactions in [Au(SR)] and [Au(SeR)] where R is phenylethane. The calculated electronic structures show inhomogeneous spin density distribution and are also affected by different ligands. The two most stable muon sites near Au atoms in the thiolated system are MAu11 and MAu6.

Binding Sites of Deprotonated Citric Acid and Ethylenediaminetetraacetic Acid in the Chelation with Ba2+, Y3+, and Zr4+ and Their Electronic Properties: a Density Functional Theory Study.

Density functional calculations were performed on the metal complexes formed during the synthesis of barium zirconate (BZY). This compound has been synthesized previously, but the molecular interactions present during the formation of the ligand-metal complexes are unknown. In this study, calculations were carried out to determine the preferred coordination sites for the metal complexes.