从头

When everyone else decides its time to stop, Harlan decided it was time to start.

当人人都觉得应该收手不干时，他却决定从头再来。

Let's start with the header file.

让我们先从头文件。

The number of participants — ranging from legions of helmeted jet pilots to policewomen in white go-go boots to students waving colored placards — will be the largest ever.

此次参与阅兵的人数也是史上最多的——从头戴钢盔的飞行员，到脚踩白靴的女警察，再到挥着彩旗的学生。

Geometries of two-dimentional hexagonal net and one-dimentional chain of C36 polymers were optemized by using PM3 and B3LYP/6-31G method. Their electronic structure and stability were also discussed . Band structure were calculated at ab initio level . Compered to the solo C36 molecular ,the results indicated that C36 unit"s structure in the polymers changed obviously and the polymerization increased the system"s stabilities .

本文在系统总结具有纳米尺度的碳团簇研究现状的基础上，着重开展了如下四方面的工作：首先采用PM3和B3LYP／6-31G方法对2D六方网状，以及1D链状C36聚合体的构型进行全优化，探讨了其电子结构和稳定性；并在从头算水平上计算了相应的能带结构。

When you scratch, it will inflame it even more and you are triggering the release of histamine further.

当你从头开始，这将更加加剧，你正在引发进一步的组胺释放。

Chapter 5 covered the quantum chemistry study of the model molecule (410 atoms) of HupA- Acetylcolinesterase complex at HF/4-31G level with point charge model (1929 point charges) to simulate the environment effect on complex active site.

第五章：用HF/4-31G量子化学方法对单分子状态石杉碱甲、活化状态的石杉碱甲以及石杉碱甲-乙酰胆碱酯酶复合物的模型体系（410原子，1929个点电荷）进行了从头计算研究，指认了对于形成稳定复合物贡献最大的石杉碱甲分子的基团和酶的氨基酸残基，揭示了活性位点中水分子的重要作用。

As an example, we note that the relativistic correction to the hydrogen shielding in hydrogen iodide is about 15 ppm at the Hartree-Fock level, an effect that exceeds the normal shielding range of protons.

本文第二章首先引入了一种含有相对论效应的拟相对论的Hamiltonian，并运用到汞和碲等重核元素的核磁屏蔽常数和化学位移的量子化学从头算研究中。

A high level ab initio method and an ABEEM/MM model had been applied to study the hydronium ion clusters H3O＋(H2O)n (n＝1～6). The low energy geometries had been optimized and the binding energy and the stability had been discussed, revealing the preponderant existence of the local structure of the H3O＋(H2O)3 cluster.

应用高水平的从头计算方法和ABEEM/MM模型，研究了水合氢离子团簇H3O＋(H2O)n (n＝1～6)，优化得到了低能构象，探讨了其结合能和稳定性，显示出H3O＋(H2O)3局域结构的优势存在。

In chapter two, the basic principle of the molecular orbits ab initio and the theory of the inelastic scattering are presented.

第二章阐述了分子轨道从头算方法的基本原理和非弹性散射计算的基础理论。

Why?" asked Lady Audley, letting her hands fall on her lap, and looking inquiringly at Mrs. Marks."

为什么？"奥德利夫人问道，让她的双手从头上落到膝盖上，眼睛询问地瞧着马克斯太太。"

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。