从头

At the end of this chapter, the fundamental of ab initio molecular dynamics simulations of interfacial ET is described.

为了对第六章的界面电子转移有所了解，最后介绍了从头算分子动力学模拟的基本理论。

Conventional ab initio methods are hard to apply to large molecular systems, because it spends much time.

由于传统的从头算方法所需计算量大，对于大的分子体系非常耗时。

They are mainly ab initio MO methods of quantum chemistry, especially the density functional theory methods.

主要是量子化学中从头计算法特别是密度泛函理论方法。

On base the three basic approximate of the ab initio, the calculation mode was obtained.

详细论述了从头计算法在物理模型上的三个基本近似，设计了相关的计算模型。

The first part describes the theoretical basis, application, limits and error correcting of ab initio.

第一章概述了量子化学从头算方法的理论基础。

The electronic structures and the bonding characteristics of both complexes were analyzed using ab initio calculations.

并结合从头计算结果进一步分析了配合物的稳定性及分子中配键的共价特征。

The relationship between molecular structure of the compounds and the inhibition efficiency has been investigated by ab initio quantum chemical calculations.

同时用量子化学中的从头算方法对缓蚀剂的分子结构与缓蚀性能的关系进行了研究。

The results show well agreement with those obtained by ab initio methods, and it can also account for some chemical rules.

运用这些参数，计算了一些分子的偶极矩，其结果可以和从头算相关，并可以说明一些化学规律。

In chapter 1,the basic theory of several computational methods including various ab initio,semiempirical and DFT methods were introduced.

第1章中我们简要介绍了用于研究分子体系的主要计算方法的理论基础，包括各种从头计算方法，半经验方法和密度泛函方法。

It is a package which can perform semi-experience and molecular orbital ab initio calculations.

Gaussian程序是由Pople主持的从60年代开始发展起来的能够进行半经验计算和分子轨道从头算的软件包。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。