他们的工作纯粹是理论上的，并且使用了一个水分子模型有缺陷的分子动力学力场。
The work here is purely theoretical and uses a molecular dynamics forcefield with an imperfect model of water behavior.
你可以用下面的问题提问：分子动力学理论问题基于什么样的事实？
you might start with asking questions: What are the facts that underlie the molecular kinetic theory of matter?
第二章介绍我们所要用到的理论知识，主要是涉及分子动力学，分子势能函数和分子结构。
The chapter two introduces the theories which we use, mainly involving the molecular dynamics, the molecular potential energy function and molecular structures.
本文主要介绍了用动力学李代数方法构造多原子分子势能面的理论方法，及其在不同分子体系中的应用。
In this paper, the theory of constructing PES of polyatomic molecules by dynamic Lie algebraic method is presented, and its application in different molecular systems is introduced.
用量子力学递推方法研究分子光谱和动力学已成为当今理论化学研究的重要趋势之一。
Quantum recursive methods have been one of the major trends in studying molecular spectroscopy and dynamics in current theoretical chemical research.
根据时间关联函数理论，可以结合分子动力学模拟而计算团簇的红外吸收谱。
According to the time correlation function theory, the infrared spectrum of clusters can be calculated by using the molecular dynamics simulation.
利用密度泛函理论和分子动力学方法，对处于两平行硬墙之间的硬球流体的密度分布进行了计算。
The density profile of hard sphere fluid confined in two parallel hard walls was studied by using Rosenfeld density Functional Theory (DFT) and Molecular Dynamics (MD) simulation method.
分子反应动力学是化学反应动力学的一个重要分支。用量子理论来研究分子反应的动力学规律是当前研究的重要课题之一。
Research with quantum theories on the rules of molecular reaction dynamics, which is a main branch of chemical reaction dynamics, is currently one of the most important research topics.
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.
用动态密度泛函理论研究了嵌段序列对线型ABC三嵌段高分子微相分离动力学机理的影响。
The sequence effect on ordering mechanism of linear ABC triblock copolymers has been investigated by using dynamic density functional theory.
量子含时波包方法现在已经成为研究分子反应动力学的一个主要的理论方法。
Time-depended quantum wave packet method has became a major method of studying molecular reaction dynamics.
给出了监测外场激发下分子动力学过程的瞬态吸收信号的确切理论表述。
An exact formulation is presented for calculating transient probe absorption signals to monitor the molecular dynamics excited via arbitrary external fields.
本文从耗散结构理论出发，推导了营养动力学的捕食模型等效于一类扩展的二分子模型。
Based on the theory of the dissipative structure, this paper has demonstrated that the predation model of the nutrition kinetics equals the quasi-bimolecular model.
请注意这些特例：分子生物学正利用节理论来研究DNA分子动力学，亚原子物理学用到了抽象群论。
We should pay attention to examples from other fields: molecular biology is now drawing upon knot theory for the study of DNA dynamics, and subatomic physics makes use of abstract group theory.
由于多数化学反应在液相中进行，故密度矩阵理论被广泛地应用于研究液相分子反应动力学。
Since most chemical reactions are carried out in the liquid phase, the density matrix theory has been widely used in the study of molecular reaction dynamics.
本文研究了采用基团贡献法和分子动力学模拟计算和预测燃料物性的理论方法，对高密度燃料的物性进行了计算。
In this work, the theoretic methods including group contribution method and molecular dynamics simulation are used to estimate the properties of high-density fuels.
数值方法在高分子流体动力学研究中占有十分重要的地位，但理论予示与实验事实之间仍存在着较大的差距。
Numerical methods play a very important role in the study of polymeric fluid dynamics. How ever, there still exists a great gap between the theoretical predication and the experimental facts.
原子和分子系统理论进展：动力学，光谱，集群，和纳米结构。
Advances in the Theory of Atomic and Molecular Systems: Dynamics, Spectroscopy, Clusters, and Nanostructures (Progress in Theoretical Chemistry and Physics Vol. 20).
利用经典理论采用辛算法计算了一维氢分子在超短强激光脉冲作用下的存活、电离、解离和库仑爆炸的动力学行为。
The survival, ionization, dissociation and coulomb explode dynamics of a one-dimensional model of molecular hydrogen H2 under intense ultrashort laser pulses were classically simulated.
用弹性动力学理论分析了应力波传播对纳米铜线的动力屈曲的影响，并与分子动力学模拟的结果进行了比较。
Elastic dynamics method predicts that stress wave has remarkable effects on dynamic buckling of the nano crystal copper wire. Comparison with molecular dynamic...
用弹性动力学理论分析了应力波传播对纳米铜线的动力屈曲的影响，并与分子动力学模拟的结果进行了比较。
Elastic dynamics method predicts that stress wave has remarkable effects on dynamic buckling of the nano crystal copper wire. Comparison with molecular dynamics resu...
用弹性动力学理论分析了应力波传播对纳米铜线的动力屈曲的影响，并与分子动力学模拟的结果进行了比较。
Elastic dynamics method predicts that stress wave has remarkable effects on dynamic buckling of the nano crystal copper wire. Comparison with molecular dynamics resu...
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