本论文应用理论与计算化学方法较系统地研究了硝胺类高能材料的分子间相互作用。
In this thesis, theoretical and computational chemical methods are used to study the intermolecular interactions in the high energy materials of nitramine compounds.
随着计算化学方法不断完善和计算机技术迅猛发展，计算化学在化学研究中占有越来越重要的地位。
Along with the perfect of computational methods and the rapid development of computer technology, computational chemistry had become more and more important in modern chemistry.
在第二章中，简要介绍了常用的计算化学方法，主要包括量子化学方法、分子力学、分子动力学和蒙特卡罗等方法。
In the second chapter, some computational methods including quantum chemistry method, Molecular Mechanics, Molecular Dynamic simulation, Monte Carlo method and so on, were briefly reviewed.
该行业的传统模型主要基于化学和基础生物学，但如今正让道给基于生物技术、计算、高级化学以及将三者综合的新方法。
The industry's traditional model, based chiefly on chemistry and basic biology, is giving way to a new approach based on biotechnology, computing, advanced chemistry and combinations of the three.
本文提供了考虑化学反应非平衡和振动非平衡的喷管流动计算方法。
This paper presents a calculating method about the nozzle flow that considers chemical nonequilibrium and vibrational nonequilibrium.
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.
本文介绍了灌溉水质参数的计算公式和最主要的化学评价方法。
The paper introduced the calculating formula of the water quality parameter for irrigation and main methods of the chemical evaluation.
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.
首先引入了元素的分布方程，然后根据化学平衡的热力计算方法求解每一位置的组分及温度。
The method is a numerical solution of multi-component chemical equilibrium flows with the elements distributing equations and thermodynamic calculation of chemical equilibrium.
元素势方法主要用来计算化学平衡问题。
The element potential method is mainly used to calculate chemical equilibrium.
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.
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.
采用宏、微观、扫描电镜、化学分析、应力测定及计算等方法对断裂螺母进行了分析。
The fracture analysis was made by means of microstructure, macrostructure, SEM, chemical composition, stress measurement and calculation.
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.
结合化学教学实践，探讨了酸、碱、盐、缓冲溶液及溶液稀释时pH的计算方法及规律。
This article discussed the calculating methods and regulations of PH when acid, alkali, salt and buffer solution are diluted.
利用公众健康危害评价方法，计算了一个较典型的燃煤电厂气载释放的化学污染物质及放射性物质对人体产生的健康危害。
Based on the public health risk evaluation method , the health risks due to thegaseous effluents of chemicals and radionuclides from a typical coal-fired power plant are evaluated.
dna计算是一种以生物分子DNA作为计算介质，以生物化学反应作为计算工具的一种新型计算方法。
DNA computing is a new calculation method that used biological molecule DNA as calculation medium and biochemical reaction as calculation tool.
比较所得结果表明，本文提出的计算方法更合理、结果更精确，适宜在化学动力学中应用。
The comparison between these results indicates that the proposed method is more reasonable and more accurate This method is suitable used in chemical kinetics.
目前可用试油、生产测井、地质分析以及油藏地球化学等四种方法进行单层贡献的计算。
There are four ways including well testing, production logging, geological analysis and reservoir geochemistry to allocate production of each layer in the commingled Wells.
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.
并结合火成岩特殊的化学组成和岩石孔隙结构特征，进行了有关物性参数计算方法研究。
Combining the special chemical composition and rock texture characteristic, models of reservoir porosity calculation are set up.
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.
利用化学反应关系图进行计算，是化学计算的基本方法之一。比较详细地介绍了设计化学反应关系图的方法和步骤。
One of chemistry calculation methods is how to calculate with chemical reaction diagram this article mainly introduces some methods and steps on designing chemical reaction diagram.
本文利用红外光谱理论和计算机技术研究了一种全自动检测化学产品用料真伪的方法。
An automatic detection method for identifying the materials of chemical products is studied making use of infrared spectrometry theory and computer technology.
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.
沃纳所用的方法是从前有机化学家用来阐述取代苯结构的方法，即异构体计算法。
Werner's method was that used previously by organic chemists to elucidate the structures of substituted benzenes, namely isomer counting.
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.
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.
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.
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.
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