Density functional theory calculations were carried out to examine the structure and normal mode frequencies of the ground state of the complex and its electronic transition energies.
用密度泛函方法计算了复合物的基态结构、振动频率和电子跃迁能。
The Ring-opening polymerization(ROP) of D-lactide(D-LA) catalyzed by bifunctional thiourea catalyst has been studied by performing density functional theory calculations at the B3LYP/6-31G(d) level.
用密度泛函理论在B3LYP/6-31G（d）水平上研究了双官能团硫脲催化丙交酯开环聚合反应的微观机理。
The CDG is a small group of UK academics working in the field of density functional theory and electronic structure calculations.
CDG是在密度的地里工作的英国学者的一个小组功能的理论和电子结构计算。
应用推荐