最低能量构象相关论文
首次采用Materials studio软件中不同的交换.相关势能函数对N-(1-萘基)-琥珀酰亚胺进行密度泛函理论计算,通过与文献报道的B3LYP/6-311G......
Microsolvation of glycine in methanol clusters is explored by the use of DFT calculation method. The lowest energy confo......
获得卓见进Si+( SC )离子的附件(认为是客人)到最低产生, 终止NH2 poly ( amidoamine )( PAMAM ) dendrimers (认为是主人)在液体......
The possible inclusion modes of berberine(Berb) with β-cyclodextrin(BCD) in aqueous solution were predicted by molecula......
利用X-射线晶体结构数据及多种计算方法,研究了多齿配体二(2-苯并咪唑亚甲基)胺的最低能量构象和配位构象. 分析表明两种构象截然......