...范大学学团工作网站 关键词： 腺三磷（ATP）；PM3方法；谐振频率；高能磷酸键；前线轨道 [gap=9035]Key words: ATP; PM3 method; harmonic frequencies; high energy phosphate bond; front molecular orbitals ..
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semiempirical PM3 method 半经验PM3方法
semi-empirical PM3 method 药效结构的模型化
PM3 quantum chemical method PM3量子化学方法
PM3 computer simulation method PM3计算机模拟方法
The electronic structure of products and reactants were studied by molecular orbital PM3 method. The reaction enthalpies and optimized configuration for products were obtained.
用半经验的量子化学PM3方法研究了反应物和产物的电子结构，得到了产物的最优构型和电荷键序分布以及反应焓变。
The adsorptive process of H2O molecule in model zeolite have been studied by PM3 semi empirical quantum chemistry method.
用PM3半经验量子化学方法研究了模型分子筛对水分子吸附的性质。
Using a semi empirical quantum mechanical method (PM3), we calculated the potential barriers of reactions of chemical vapor deposition (CVD) diamond films on Si(111) substrate.
本文采用PM3方法，计算了化学汽相沉积金刚石薄膜成核与生长阶段反应势垒。
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