quantum chemistry calculation method 量化计算方法
quantum chemical calculation method 量子化学计算方法
AM1 semiempirical quantum-mechanicall calculation method AM1半经验量子化学计算方法
The properties of ADPA were calculated by the method of quantum chemistry calculation and the microcosmic mechanism of non-linear optics properties of ADPA was explained.
为了揭示adpa的非线性光学性质的微观机理，我们还应用量子化学计算方法进行了初步的理论研究。
We have introduced a method for the calculation of electron transport in a multi_terminal quantum system based on the recursive Green's function technique.
利用递推格林函数技术计算了多终端量子体系的电子输运特性，首先运用递归方法给出介观或量子体系的格林函数。
The structure antioxidation relationship of typical flavonoid antioxidants is investigated by means of structural chemistry and the semiempirical calculation method of quantum chemistry.
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。
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