supported by the National Natural Science Foundation of China(21263022);University Research Fund of Gansu Province Financial Department,and"QingLan"Talent Engineering Funds of Tianshui Normal University
The two-state reaction mechanism of CpCo(C_4H_4)with isocyanate on the triplet and singlet potential energy surfaces has been investigated at the B3LYP level.A study is described for the computation of spin-orbit coup...
supported by the "QingLan" Talent Engineering Fundsthrough Tian Shui Normal University;the Key Project of the Chinese Ministry of Education (211189)
We used density functional calculations to investigate the electronic origins of the magnetic properties of the high-spin ferric enzyme-substrate complex protocatechuate 3,4-dioxygenase(3,4-PCD).The calculated g-tenso...