The asymmetric reduction mechanism of p-methylcyclohexanone by sodium borohydride was investigated with ab initio calculations. 用从头计算方法对硼氢化钠不对称还原对甲基环己酮的机理进行了研究。
The chemical shifts of1H and13C have been calculated with ab initio and DFT, all of which are compared with the experimental results. 用从头算(AI)法和密度泛函方法计算了碳和氢的化学位移,并与实验结果进行了比较。
Theoretical Study on Hydronium Ion Clusters by ab initio Calculation and ABEEM / MM Model 水合氢离子团簇从头算(AI)和ABEEM/MM的理论研究
Ab initio calculations have been performed for both the neutral form and zwitterion of imidazol1ylacetic acid in the gas phase and in aqueous solution ( using SCRF model ). 对咪唑-1-乙酸中性分子和两性离子分别在气相及水溶液中(采用SCRF模型)进行了从头算(AI),探讨了溶剂和基组对体系几何结构和相对稳定性的影响。
ABEEM / MM model and ab initio method has been applied to study the best way of adding one or two water molecules on small water clusters. 本文应用ABEEM/MM模型和从头计算方法,研究了对小型水分子团簇添加几个水分子的最优方式。