| 释义 |
ab in·i·ti·o 英ˌæb ɪˈnɪʃiːˌəʊ美ˌæb ɪˈnɪʃiˌoAHDăb' ĭ-nĭshʹē-ō' 短语¹⁴⁴⁹⁷²⁺²
基本例句
从头开始
Currently, the quantum chemistry ab initio method being chosen to design new explosives is referred gradually by more and more researchers.
选用量子化学从头计算的方法来进行新型炸药物质的设计，结果已越来越受到人们的青睐。 cnki
The ab initio calculations have been performed on the reaction paths of1, 1- and1, 2- dehydrogenation of methylamine by the Intrinsic Reaction Coordinate IRC method.
本文用内禀反应坐标 IRC法对甲胺的1，1-和1，2-脱氢反应途径进行了微观动力学解析。 sioc-journal.cn
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。 cnki
The calculation results showed that Ab initio had its advantages in the calculating of atom cluster, especially in the aspect of precision and total energy calculation.
计算结果表明：从头计算方法用于原子簇的计算在精度和总能量计算方面有其自身的优势； cnki
The reaction of HNO with O radical was investigated by density functional theory DFT and ab initio methods.
用密度泛函理论 DFT和从头算方法，对 HNO与 O自由基反应进行了研究。 cnki
This paper discusses the quantum chemistry ab initio calculation method and some semi- empirical calculation methods frequently used on the electronic structure.
对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。 cnki
Conventional ab initio methods are hard to apply to large molecular systems, because it spends much time.
由于传统的从头算方法所需计算量大，对于大的分子体系非常耗时。 cnki
Density functional theory is developed to calculate quantitatively the chemical bond. The theory is a new ab initio method other than matrix mechanics and wave mechanics.
将密度函数理论发展用于化学键定量计算，这是一种既非矩阵力学亦非波动力学的新的量子力学第一原理方法； cnki
In theoretical modeling at an atomic scale, the present study is to combine ab initio calculation and molecular dynamics simulation for studying the formation of the metastable alloy phases.
在原子尺度模型理论研究方面，本论文借助于第一性原理计算和分子动力学模拟来研究亚稳合金相形成规律。 cnki
Objective To describe the transfer of ab initio pilot selection methods from Germany to China.
目的验证德国初始飞行员心理选拔方法从德国向中国引进后的效度。 cnki
The results show that in ab initio method the choice of pseudopotential has great influence, and different basis function leads to different lattice constant in Si material.
计算结果表明，在第一性原理计算方法中，赝势的选用和基函数的确定对计算结果起很大影响，不同的基函数对应不同的硅单晶的晶格常数。 boshuo
To find unknown protein- coding genes, annotation pipelines use a combination of ab initio gene prediction and similarity to experimentally confirmed genes or proteins.
为了找出编码蛋白质的基因，注释流程结合了“从头开始的基因预测方法”和“与已知基因相似性比较”这两种方法。 dictall
We review the foundations and practical implementation of ab initio Molecular Dynamics, discuss its development and some important applications in recent years.
本文简要地阐述了从头计算分子动力学方法的原理和具体实现，以及近年来这一方法的发展和重要应用。 cnki
Ab initio molecular dynamics are used to study the diffusion mechanism of Li motion in copper thin film.
利用第一性原理分子动力学方法，研究了铜薄膜中锂离子的输运机制。 cnki
Ab initio molecular orbital method has been employed, in this paper, to study the mechanism of the hydrolysis of acetylcholine.
本文对乙酰胆碱水解反应历程进行了从头算分子轨道研究。 cnki |