上述结果首次用模型簇和计算量子化学方法进行了解释。
The results are first elucidated by model cluster method and computational quantum chemistry method.
该法容易应用到各种半经验的和从头计算量子化学的方法中去。
It is very easy to apply this optimization approach to various semi-empirical and ab initio molecular orbital calculation.
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。
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.
量子化学计算机模型已经建立，这是一种十分强大的技术手段，可让化学工程师制造出某种设备，以达到从原子水平上控制化学反应的目的。
Powerful tools such as quantum-chemical computational models allow chemical engineers to build structures that can control reactions at the atomic level.
伏安曲线和量子化学计算分别用来研究方铅矿表面的阳极氧化和氧化过程中电子转移的微观机制。
The surface oxidation of galena and the micro-process of electron transfer involved in the oxidation have been stu died through voltammetry and quantum chemical calculation.
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 density of state is calculated by the calculating method of quantum chemistry, and the result of calculation is compared with the result of XPS.
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。
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.
采用量子化学MNDO法，计算了氟代甲酰胺和N—氟代甲酰胺的1，2—氢迁移异构化反应势能面上的反应路径。
The reaction pathways of 1,2-hydrogen migration isomerization on the potential energy face have been calculated by the quantum chemistry, MNDO method.
在第二章中，介绍了密度泛函理论和量子化学计算方法。
In the second chapter, the basic concept of DFT and the method of quantum chemistry calculations have been introduced.
量子化学的计算证明了上述结论的正确性。
The quantum chemical calculation verifies the validity of the above conclusion.
量子化学计算棉酚与胸腺嘧啶分子中的净电荷分布，发现沿两者结构式粗线上各原子的电荷恰好符号相反（图2）。
Quantum chemical calculations of gossypol and thymine reveal that the net electronic charge distributions along the boldfaced line of their structural formula (Fig. 2) are just opposite in sign.
在有机污染物的结构活性关系研究中，量子化学计算是获得分子结构参数的重要途径。
Usually quantum chemical calculation is an important way to get structural parameters of specific molecules in study of the structure-activity relationship of organic pollutants.
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.
结合紫外光电子能谱实验和量子化学计算方法研究了三氯化碘的电离能。
By combining the photoelectron spectroscopy (PES) with theoretical calculations, the ionization potentials of iodine trichloride were studied.
采用量子化学晶体轨道CNDO／2方法，在考虑了羟基代聚并苯氢键作用的基础上对其双链模型的电子结构进行系列的计算和讨论。
The electric structures of double-chain of hydroxy polyacene were studied by quantum chemistry crystal orbital CNDO/ 2 method, and considered the hydrogen-binding interaction of hydroxy-polyacene.
量子化学计算及其衍生物的环氧化结果支持这一结论。
The quantum calculations and the results of the epoxidation of the derivatives supported this mechanism.
课程包括量子化学，计算机模拟结构和行为等。
Topics of study include quantum chemistry and computer simulation of structures and actions.
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。
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.
本文使用AM 1半经验量子化学计算研究了苯环在PEEK链内的运动。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
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。
Many theoretical calculation methods are involved, such as quantum chemistry, molecular mechanisms, molecular dynamics, Monte Carlo method and Free Energy calculation and so on.
本文用MNDO方法在VAX8350计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究。
Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative.
本文分析了化学气相沉积过程的特点，并对量子化学计算的主要方法进行介绍。
Analyzing the characteristics of CVD process, the main calculation in quantum chemistry methods was introduced.
采用量子化学INDO方法计算了系列物的电子结构，依据计算结果讨论了生物化学中高能磷酸键的本质。
The electronic structure of the series are calculated by INDO and the nature of high energy P—O bond in biological chemistry is discussed.
量子化学方法在研究化学气相沉积反应体系的反应机理、动力学计算方面有很大的潜力。
To study the reaction mechanism of CVD (chemical vapor deposition) reaction system, quantum chemistry methods are proved highly potential.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
通过量子化学计算、亲固能计算以及能带结构分析等方法探讨了焦性没食子酸对硫化矿物的抑制机理。
The mechanism of pyrogallic acid depressing sulphide minerals has been discussed by means of HMO calculation, interaction energy and energy band 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。
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。
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.
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