Electronic Structures of Assembled Transition Metal Complexes

我们的共同努力已经取得了几项科学成果和对该项目的独特贡献。其中包括：(1)组装金属络合物J值的系统杂化计算，(2)原始的非共线磁性体系的广义自旋轨道(GSO)DFT软件的开发，(3)阐明单分子磁体中宏观量子隧道(MQT)的机制，(4)详细研究Rh-Rh金属键和相关双核物种中的电子和自旋离域，(5)铂-钴，钯-Rh和铂-Rh催化剂的反应机理的理论分析，(6)CDW的理论发光，SDW和MMX链中的其他电子相，如PtPtX系统。

Our unified efforts have accomplished several scientific achievements and unique contributions to the project. Some of them are summarized as follows :(1) Systematic hybrid calculations of J-values for assembled metal complexes,(2) Development of the original general spin orbital (GSO) DFT software for noncollinear magnetic systems such as Mn oxides and Fe sulfides,(3) Elucidation of the mechanism of macroscopic quantum tunnelings (MQT) in single-molecule magnet,(4) Detailed studies on the electron and spin delocalization in the Rh-Rh metal-metal bond and related binuclear species,(5) Theoretical analysis of the reaction mechanisms by the Pt-Co, Pd-Rh and Pt-Rh catalysts,(6) Theoretical illuminations of CDW, SDW and other electronic phases in the MMX chains such as the PtPtX system.