对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
用结构化学和量子化学半经验计算方法研究几种典型黄酮类化合物，探讨影响黄酮类化合物抗氧化活性的结构因素。
The structure antioxidation relationship of typical flavonoid antioxidants is investigated by means of structural chemistry and the semiempirical calculation method of quantum chemistry.
首先从预定的广义尾流入手，并引入尖涡涡核作用的半经验修正，对旋翼的自由尾流进行计算分析。
Beginning with the prescribed wake model, a Semi Empirical Correction for the vortex core effect on rotor wake is made and free wake calculation is carried out.
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