Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... o blue-shifted hydrogen bond in the HNO dimer.
利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N - H…O蓝移氢键进行了详细的研究。
Based on density functional theory (DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound. We studied the mechanism of each reaction.
本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。
Based on density functional theory (DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound. We studied the mechanism of each reaction.
本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。
应用推荐