AM1-CI相关论文
本文通过对荣华二采区10...
Studies on Effect of Conformation on Spin Multiplicity of m-Phenylene Type of Biradicals by Differen
本文通过对荣华二采区10...
利用AM1-CI方法计算了构象对邻、间、对二取代苯双自由基体系基态自旋多重度及其稳定性的影响. 结果表明单 - 三重态能量差(△ES－T)......
Theoretical Design of High-spin Organic Molecules with-. N-S-as a Spin-containing Fragment and Heter
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
Theoretical Design of High-spin Organic Molecules with-. N-S-as a Spin-containing Fragment and Heter
Novel stable high-spin molecules possessing three different arranging fashions were designed with -(.) N-S-as a spin-con......
The singlet-triplet splitting energy gap △ES-T = ES- ET is calculated for the ortho-, meta-, and para-xylylenes and the......
以2,2′-联吡啶为耦合单元,用*CH2,HNO*NH和*O四种自由基为自旋中心,设计出五种体系的分子.采用AM1-CI方法对其双自由基体系进行计......
设计用4种自由基自旋中心连接在耦合单元喹啉的不同位置上的双自由基体系，用AM1-CI方法计算的结果表明：双自由基连接的位置不同对体......
Novel stable high spin molecules possessing three different arranged fashions are designed with -*N-N< as a spin-contain......
Studies on Effect of Conformation on Spin Multiplicity of m－Phenylene Type of Biradicals by Differen
The effect of the conformation on the spin multiplicity of the ground state and the stability of the ground state were i......
