The molecular orbital coefficients are determined by means of a semiempirical method in the calculation.
计算中，用半经验方法确定了分子轨道系数。
The electronic structures of 10 kinds of D-form and L-form amino acids have been investigated by employing AM1 semiempirical quantum chemical method firstly.
首次采用AM1半经验量子化学计算方法研究了10种D型和L型氨基酸的电子结构。
In this paper, an effective method of simulating the distributions of climatic elements in mountainous areas by using semiempirical theory is presented.
本文提出了使用半经验半理论方法对山区各气候要素的空间分布进行数学模拟的有效方法。
We propose the coupled-cluster equation of motion method coupled with semiempirical Hamiltonian to calculate the multi-photon absorption cross-section for complex molecular systems.
我们提出了用耦合簇运动方程方法并结合半经验哈密顿参数来计算大分子体系的多光子吸收截面。
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。
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。
应用推荐