initio的例句大全

Thus we adopted the ab initio folding method to construct these two structures.

因此本工作采取从头折叠的方式构建这两段三维结构。

Study of Electronic Structures of Silicic Acid Using the Ab Initio Method

水合硅酸分子电子结构的从头算与基组效应研究

Ab initio Study of Adsorption and Surface Diffusion of a Hydrogen Atom Near the Step on a Stepped Lithium Surface

氢原子在金属锂表面台阶附近吸附和表面扩散行为的AB INITIO研究

Surface Diffusion of a Hydrogen Atom on Smooth Lithium ( 100) Surface Using ab initio Cluster Study

氢原子在平坦金属锂（100）面上表面扩散行为的AB INITIO研究

In the Expression Definition pane, create the following expression.

在Expression Definition窗格，创建以下表达式。

Ab Initio Studies of Organic Molecular Crystals: a Literature Review

有机分子晶体的从头算研究

The previous theoretical works on molecular crystals using ab initio methods ( density functional theory, Hartree-Fock methods) and related semi-empirical methods have been reviewed.

综述了分子晶体从头算（密度范函和Hartree-Fock方法）和相关半经验方法的理论研究工作。

The Electron Cloud Displacement Model in The Ab Initio Calculation for Quantum Chemistry(ⅱ) Polyatomic Molecule

量子化学从头计算中的电子云移动模型（Ⅱ）多原子分子

It was shown that on ab initio surface the reaction threshold energy was much lower, the reaction probabilities, cross sections and rate constants were much larger than on extended LEPS surface.

计算表明，在AB INITIO势能面上，Br+H2的反应阈能要比e-LEPS势能面上的反应阈能低一些，而且AB INITIO势能面上的反应几率、反应截面和速率常数都要大许多。

Finally, the generation of Data Definition Language has been improved to be more readily consumable.

最后，数据定义语言（Data Definition Language）的生成已经过了改进，现在变得更容易使用。

Ab Initio Study of the Reaction between N_2O_5 and H_2O

五氧化二氮和水反应的从头算研究

The calculated results show that the ab initio potential support five vibrational bond states for Ne HCl and seven vibrational bond states for Ne DCl, respectively.

通过精确求解核运动方程发现，该从头算势能面分别支持5个（对Ne-HCl）和7个（Ne-DCl）振动束缚态。

So we can use ab initio method and DFT to describe electronic structure of molecule and atomic group. Using Dewar, Chatt, and Duncanson's ( BCD) model can count out the interaction energy between molecular orbit and metal state.

我们利用从头计算法和密度泛函方法描述分子以及原子团簇的电子结构，采用Dewar，Chatt，和Duncanson（DCD）模型可计算出分子轨道与金属态的相互作用能。

An ab initio MO study on addition reaction of HF on ethylene

氟化氢与乙烯加成反应的AB INITIO分子轨道研究

High Resolution EELS and Ab-Initio Calculation for CoO ( 100) Surface

CoO（100）表面高分辩电子能损失谱与量子化学的从头算

An ab initio study of h-f force for the cyclopropenyl radical

环丙烯基自由基H-F力的AB INITIO研究

You will create a Faces Library Definition ( JLD), which is basically a configuration file plus any other file resources that the library needs.

您将会创建一个Faces Library Definition（JLD），它基本上是一个配置文件加上库所需要的其他文件资源。

Data Definition Language ( DDL) statements are not statements that can be rolled back, so if a user error involved DDL, you need to take proper measures to bring back your database.

数据定义语言（Data Definition Language，DDL）语句是不能回滚的语句，因此如果用户错误涉及到DDL，则需要采取恰当的措施恢复数据库。

Click the cross button at the top-right side of the Database Definition Tool dialog box to close it.

单击Database Definition Tool对话框右上方的交叉按钮，关闭该对话框。

Study of Phycocyanobilin and Glycine Using ab Initio and Monte-Carlo Based Molecular Mechanics

从头算结合基于分子力学的蒙特卡洛方法对藻蓝色素与氨基乙酸的研究