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 density of state is calculated by the calculating method of quantum chemistry, and the result of calculation is compared with the result of XPS.
用量子化学计算方法计算了样品的电子态密度。并将计算结果与XPS测试结果作比较。
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。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
常用的理论计算方法包括量子化学、分子力学、分子动力学、蒙特卡洛方法及自由能计算方法等。
The absorption spectrum by using CIS method of quantum chemical calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验值吻合较好。
The absorption spectrum by CIS method of quantum chemistry calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验吻合地较好。
The absorption spectrum by using CIS method of quantum chemistry calculation agrees with the experimental spectrum.
用量化计算中的CIS方法所得的吸收谱理论值与实验值吻合较好。
Some parameters such as molar refractivity, frontier orbit energy, dipole moment, atom net charge of triazines were obtained by using the method of quantum-chemistry calculation.
通过量子化学计算方法得到三嗪化合物的摩尔折射率、前线轨道能量、偶极矩、原子静电荷等参数。
Compared with other quantum calculations, DLA method appears to provide an effective method for the calculation of the hyperpolarizability of conjugated organic molecules.
与其他量子力学计算结果比较，表明这种动力学李代数方法在预言有机共轭分子的非线性光学性质上同样有用。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
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。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。
So studying the mechanism of the reaction by using the method of quantum chemistry calculation is of great significance.
因此采用量子化学方法从理论上详细研究该反应的机理是一件非常有意义的工作。
So studying the mechanism of the reaction by using the method of quantum chemistry calculation is of great significance.
因此采用量子化学方法从理论上详细研究该反应的机理是一件非常有意义的工作。
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