Ab initio calculations

 
       
  • 从头算

Ab initio calculations的用法和样例:

例句

  1. All constants appearing in the equations must be obtained beforehand from experimental data or ab initio calculations.
    分子力学模型的所有常数均通过实验数据或[[第一原理]]计算结果得到。参数和方程的优化结果称为[[分子力场]]。
  2. The asymmetric reduction mechanism of p-methylcyclohexanone by sodium borohydride was investigated with ab initio calculations.
    用从头计算方法对硼氢化钠不对称还原对甲基环己酮的机理进行了研究。
  3. Ab initio calculations have been performed for both the neutral form and zwitterion of imidazol1ylacetic acid in the gas phase and in aqueous solution(using SCRF model).
    对咪唑-1-乙酸中性分子和两性离子分别在气相及水溶液中(采用SCRF模型)进行了从头算,探讨了溶剂和基组对体系几何结构和相对稳定性的影响。
  4. Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries.
    爱伦及其同事应用从头计算法来考查SCF MO计算对于预示分子平衡几何形的适宜性。
  5. We review the self-assembly of functional molecules on metal substrates based on density functional theory using ab initio calculations and ultrahigh vacuum molecular beam epitaxy technique.
    本文在基于密度泛函的第一性原理计算的基础上,对功能分子在金属表面上的自组装特性等进行了综述。

Ab initio calculations的海词问答与网友补充:

提问补充

Ab initio calculations的相关资料:

临近单词

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