近年来,随着微机的广泛应用,结构-活性的相关性研究成了国际上活跃的研究领域之一.通过理论计算,将量子化学参数与抗氧剂的抗氧化......

目的:从实验和理论上研究3,4,6-三氯哒嗪的胺化反应.方法:通过对胺化产物催化氢化脱氯和对脱氯产物的核磁共振氢谱耦合情况分析,以......

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......

Density functional theory (DFT) calculations were carried out on the compounds Cp2Ln-guan for Ln=Y, Lu, Yb, Dy and Gd, [......

The AM1 and B3LYP methods were employed to calculate the structural pro- perties of 20 6-(1-naphthylmethyl) substituted ......