We present the results of the Austin Model 1 (AM1) geometry optimizations calculations aimed at determining the neutral and charged geometry properties of poly ( p phenylene).

 
  • 采用半經(jīng)驗的AustinModel 1(AM 1)方法 ,計算了齊聚物poly(p phenylene) (PPP)的中性態(tài)和帶電態(tài)的幾何結構性質(zhì)。
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