从头

Control. I started writing my own grid control from scratch but decided to save

控制。我开始写我从头开始自己的网格控制，但是决定保存

Among the 10 descriptors, the coplanarity of three phenyl substituents with the imidazole ring, the hydrogen-bond acceptance, the molecular weight and logP are the most important factors for the modulation efficacy.

借助半经验分子轨道法AM1和从头计算法RHF/6-31G计算得到分子的多种描述因子，采用多元线性回归方法进行了结构药效分析，基于分子的结构参数、接受氢键的能力、脂水分配系数等对药物分子半有效剂量的影响提出一套拟合效果比较理想的构效关系方程，其复相关系数和标准偏差分别为0.897和0.323。

On the system, the time-dependent quantum dynamic calculations were conducted and provide the reasonable results including the reaction probability, the total scattering cross section and the rate constant, which were in well agreement with the related experimental data.

本文的创新点主要表现在以下方面：(1)提高了本体系依据的从头算数据的计算水平，纠正了以前势能面中发现的一些缺陷，构建了能够进行全局量子计算的全维势能面。

Intricate cross-hatching, pinwheel florals, and sparkles adorn everything from head-to-toe.

裙上缀以繁复精细的交织图案，仿若焰火的刺绣花朵。从头到脚极尽闪耀。

I believe in building customary international norms and laws from the ground up, he said.

我相信应该从头开始建立相关的标准国际惯例和法律，他说。

In the present study, Hartree-Fock and Density Functional Theory with different basis sets were employed to calculate the structural and thermodynamic parameters of 66 thiophenyl, phenyl sulfoxide and phenylsulfonyl cycloalkane carboxylates. With the statistic software SPSS11.5 for windows and GQSARF2.0, the QSAR models relating physicochemical properties of these compounds to their structural and thermodynamic parameters were successfully obtained, using multiple stepwise regression method. The physicochemical properties observed in this work include octanol/water partition coefficient, chromatographic capacity index, toxicity (EC50 and LC50), and solubility etc.

本文采用从头算方法中的Hartree-Fock 方法、密度泛函理论方法(Density functional theory，简称DFT)中的不同基组，计算了苯硫基、苯亚砜基和苯砜基含硫芳香羧酸酯三类共66 个化合物的结构参数和热力学参数，利用SPSS11.5 for windows 统计软件和GQSARF2.0 软件，采用多元逐步回归法拟合得到与溶质-溶剂相互作用有关的物理化学性质与结构参数和热力学参数之间的QSAR 方程，这些物理化学性质包括辛醇/水分配系数、色谱容量因子、毒性(EC50和LC50)、溶解度等。

Four triatomic heterocyclic compounds, cyclopropane , oxa cyclopropane , ethyleneimine and thiirane were fully optimized utilizing Gaussian94 program package with a density functional theory method B3LYP and an ab initio method MP2 at 6-311 ++G** level, and the theoretical results agrees well with the reference data, which shows that this method is reliable.

使用Gaussian94程序包和密度泛函方法B3LYP以及从头算方法MP2在B3LYP／6-311++G**基组水平上，对4种三元杂环化合物环丙烷、环氧乙烷、环乙亚胺和硫杂环丙烷进行了全优化，其理论数据和文献数据符合得很好，这表明该方法是可靠的。

Four triatomic heterocyclic compounds, cyclopropane, oxacyclopropane, ethyleneimine and thiirane were fully optimized utilizing Gaussian94 program package with a density functional theory method B3LYP and an ab initio method MP2 at 6-311++G** level, and the theoretical results agrees well with the reference data, which shows that this method is reliable.

程学礼 ，赵燕云使用Gaussian94程序包和密度泛函方法B3LYP以及从头算方法MP2在B3LYP/6-311++G**基组水平上，对4种三元杂环化合物环丙烷、环氧乙烷、环乙亚胺和硫杂环丙烷进行了全优化，其理论数据和文献数据符合得很好，这表明该方法是可靠的。

If the low-speed machines "dead weight" down prematurely, resulting in lateral control drawing is not complete and paper La resistance of phenomenon, in such a situation, you should down to resize "dead weight" pressure "dead weight" in the side control raised when you were not lifted, sometimes down to the technical issues in turn make an adjustment, such as "dead weight" lift up the time properly, too, would like to stress the work of the side syndiospecific faster time-to-side gauge time control of cam to the machine up forward direction.

如果矮速机的"千斤"上去过早，致使侧规不推纸处事还来达成不离受阻辛而变成纸弛不推不到位的不隐象，在这种环境下，答当停机来从头调动"千斤"的不张辛，使"千斤"在侧规给抬起来而未抬起来时压上去，有工夫，给把此技艺题目不侧过来举不静调动，如"千斤"抬起工夫侧常，不张辛也侧常，则给调迟侧规的处事工夫，把侧规处事工夫的把持凸轮向机械侧不停标的目的调迟一些。

She looked at her from head to foot, but not harshly nor defiantly.

她从头到脚打量着她，既不粗鲁，也不傲慢。

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。