ab initio methods

常见例句

双语例句

• Conventional ab initio methods are hard to apply to the large molecular…
  而传统的从头计算所需要的计算量太大，很难应用到较大体系。
• The reaction of HNO with O radical was investigated by density functional theory(DFT)and ab initio methods.
  用密度泛函理论（DFT）和从头算方法，对HNO与O自由基反应进行了研究。
• By now, experimental values of chemical shifts have been very accurate and ab initio methods have also been greatly developed.
  目前，化学位移与核自旋偶合常数的实验测量值已经非常精确，量子化学从头算方法也有了较大的进展。
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