从头

The molecular structure and the electrostatic potentials at the midpoints of C-NO2 bonds and C-CH 3 bonds for seven nitrotoluene explosives were calculated by ab initio method.

利用HONDO程序包，采用从头计算法对硝基甲苯类炸药的分子结构及其C-NO2键中点的静电势进行了计算，讨论了硝基甲苯类炸药C-NO2键中点的静电势最大值Vmidmax与其实验撞击感度之间的关系。

Some further approximations lead to a simple formula that expresses the barrier for nonidentity and identity hydrogen abstraction reactions as a function of the bond strengths of reactants and products.

第八章利用从头算价键计算方法结合价态相关图模型研究了卤族非等同氢提取反应，并对此类非等同氢提取反应做了归纳，推导出描述此类化学反应的能垒的普适半经验公式。

We then turn to research into de novo protein structure prediction, in which structures are generated from first principles.

然后，我们转向对从头蛋白质结构预测的研究，其中的结构是从基本原则产生的。

In chapter 1 ,the article introduces background、significance of the researching and the recent status of de novo sequencing.

本课题的焦点主要集中在图谱的预处理和图谱的从头解析算法。

The concepts behind a number of de novo sequencing methods are discussed.

讨论了很多从头测序方法背后的概念。

So,de novo of predicting domain from only sequence information is an important problem in structural biology and sequence analysis.

自动化的结构域预测方法可分为基于模板的方法和从头预测的方法。

The configuration of oxalyl fluoride neutral molecule2 is studied at HF、MP2、QCISD and B3LYP level with 6-311++G** basis sets.

方法采用量子化学中从头算的方法HF、MP2、QCISD和密度泛函中的方法B3LYP在6-311++G**水平上对草酰氟中性分子2做了构像分析，在B3LYP/6-311++G**水平上，分子轨道分析和自然键轨道分析研究了2种构型的稳定性。

Three of the main environmental factors that vary across deep-sea ecosystems are temperature, water depth and carbon inflow from the photic zone.

三个主要环境因素：在跨深海域变化的生态环境里，温度，水深和从头光层来的碳的流入。

The harmonic vibrational force field and the vibrational spectrum of γ-picolinic acid have been calculated by the ab initio gradient program TEXAS using a STO-4-21G basis set.

本文采用TEXAS分析梯度法从头计算程序，以STO-4-21G基组计算了γ-吡啶甲酸的谐性力场和振动光谱。

For three different reaction paths leading to ortho, meta, para-chloropyridine, two transition states have been located by PM3 on each reaction path, while only one transition state by ab initio, however both methods give the same results: the energy of transition state and activation barrier on producing 2-chloropyridine are the lowest among three reaction paths, so 2-chloropyridine is obtained priorly, which agrees with the experimental results.

生成邻、间、对氯代吡啶三条不同反应途径PM3方法优化得到两个过渡态，而从头算方法中只优化得到一个过渡态。但两种方法的研究结果均表明：三条反应途径中生成2-氯吡啶的过渡态能量和活化能最低，因此反应优先生成2-氯吡啶，与实验结果一致。

But we don't care about Battlegrounds.

但我们并不在乎沙场中的显露。

Ah! don't mention it, the butcher's shop is a horror.

啊！不用提了。提到肉，真是糟透了。