ab initio methods

基本解释

• [化学]从头计算从头算法

英汉例句

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。

• ab initio methods更多例句

词组短语

短语

• ab initio mo methods abinitiomo 方法
• ab initio calculation methods 从头计算方法
• ab initio quantum chemical methods 从头算量子化学方法

• ab initio methods更多词组

专业释义

化学

• 从头计算

  Conventional ab initio methods are hard to apply to large molecular systems, particularly including transition metal ionic systems.
  由于传统的从头计算方法所需的计算量太大,很难应用到大的分子体系,尤其是包含过渡金属离子的体系。

• 从头算法

  The resulting most stable/populated structures obtained are then reoptimized with ab initio methods and density functional theory(DFT) using HF/6-31G and B3LYP/6-31G levels of theory,and all possible conformers of phycocyanobilin are investigated with these methods.
  利用从头算法和密度泛函理论,对获得的分布较大并且较为稳定的构型进行了优化。