查询词典 ab initio

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。

The ab initio prediction of protein structure is to solve a global optimization problem per se, in which the first step is to build a mathematical model.

利用氨基酸序列预测蛋白质结构可以归结为一个复杂系统的全局优化问题，建立一个合理的预测模型是关键性的第一步。

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。

While conventional ab initio methods is too time-consuming to afford, because the accura...

因而有必要发展一种准确的、计算上易于实现的方法来探讨体系的结构和性质间的内在关系。

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。

I am thinking of the technical rule as to trespass ab initio, as it is called, which I attempted to explain in a recent Massachusetts case.

我所想的是所谓的&初始非法侵入&，我曾试图在一个最近的麻塞诸赛州案例中解释这项技术规则。

I'm strongly against the death penalty — it's an eye for an eye.

我不赞成死刑——这是以牙还牙的报复行为。

And to get you the support you need, we're enlisting all elements of our national power: our diplomacy and development, our economic might and our moral suasion, so that you and the rest of our military do not bear the burden of our security alone.

并给你们所须的支援，我们正徵召国家所有各种的力量：我们的外交及发展，我们的经济力量与道德劝说，所以你们与其他军人不须要孤独地负起国家安全的责任。