The results are first elucidated by model cluster method and computational quantum chemistry method.
上述结果首次用模型簇和计算量子化学方法进行了解释。
Most of the calculations performed in computational chemistry rely on quantum mechanics.
依靠量子力学，多数计算以计算化学来完成。
The results show the importance of solvent choice in molecular imprinting and demonstrate that computational quantum chemistry analysis can assist in choosing a solvent for the synthesis of MIPs.
上述结果表明，溶剂对于分子印迹聚合物的分子识别性能具有重要的影响，而计算量子化学分析对于分子印迹介质合成时的溶剂体系选取和优化具有很好的指导作用。
One is an introduction to computational techniques in quantum chemistry and the other is an introduction on scattering theory.
一是在量子化学方面的计算的技术的介绍，另一个是关于散射理论的一个介绍。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
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