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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。

He and Nina moved to California and lived at 2005 Ivar Street, Apt.

他和Nina搬到加州，并在2005年伊瓦尔街，公寓生活。

Droperidol （ potently inhibits transfected HERGchannels and this is the probable mechanism for QT prolongation.

氟哌利多有效地抑制了转染的 HERG 钾通道，可能是 QT 间期延长的机制。