First principle calculations for intraand inter-molecular interactions of polynuclear metal complexes and theoretical elucidation of mechanisms of their physical properties.

点击翻译按钮获取中文摘要

In this study, I have three successful results for the investigation of polynuclear metal complexes. (1) The theoretical calculation regime for the large metal complexes, such as MX and MMX complexes, was established and the mechanisms of their physical properties were elucidated. (2) The electronic structures and the nature of polynuclear active sites of metalloprotaines, such as 4Fe4S and Cu2O2, were elucidated. (3) The approximately spin-projected energy derivative method was established for the expectation of their accurate structures with lower computational costs.