Ab Initio

英音[ ˌæb ɪˈnɪʃiəʊ ] 美音[ ˌæb ɪˈnɪʃioʊ ]

从头

常用释义

从一开始：表示从某个过程的一开始就开始考虑或处理某事。

扩展信息

从头算

采用从头算(ab initio)和密度泛函理论(DFT B3LYP)方法。对二(2-苯基-8-羟基喹啉)锌(Zn(qPh)2)及其衍生物的基态结构进行优化…

从头计算

从头计算（Ab initio）方法：这类方法的依据是热力学理论，即求蛋白质能量最小的状态。生物学家和物理学家等认为从原理 …

自始

法律英语词汇 - 御风而行的日志 - 网易博客 ... 定期贷款 a term loan 从头开始，自始 ab initio 仲裁协议 abitration agreement ...

从开始

常用法律英语词汇注解1 ... ♦Affidavit 誓章 ♦Ab initio 从开始 ♦Accused 被告 ...

从头算方法

一类是理论分析方法或从头算方法（Ab initio），通过理论计算（如分子力学、分子动力学计算）进行结构预测。该类方法假设 …

从头计算法

从头计算法(Ab initio)多晶材料晶体结构分析方法是一个长期被关注的研究内容。人工结构低维材料(包括半导体材料、磁性材料 …

量子化学从头算

运用量子化学从头算(ab initio)方法,采用6-31G(d,p)基组对吡咯和HCl单体进行优化,结果表明MP2/6-31G(d,p)计算结果与实验结 …

从头计算方法

6.1.1 从头计算方法(Ab initio)105-108 6.1.2 密度泛函理论方法108-111 6.1.3 自洽反应场(SCRF)理论方法111-112 6.2 超分子体 …

例句

The general theoretical methods are included: empirical method, ab initio or first-principles method and semi-empirical method.

研究团簇的理论方法一般分为经验势、从头计算，半经验势方法。

Nevertheless, this property can be efficiently used as a constraint in the low-resolution ab initio phasing of structure factors.

然而，这一特性可以有效地用来作为约束在低分辨率从头逐步的结构因素。

As a matter of full disclosure: Ab Initio was actually formed from the group that I worked for at Thinking Machines.

作为一种应付问题的充分披露：自始实际上是形成了从集团我工作了思考的机器。

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。

Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries.

爱伦及其同事应用从头计算法来考查SCFmo计算对于预示分子平衡几何形的适宜性。

The efficiency of gene prediction could be improved by ab initio prediction combined with EST information.

利用这些特征可以提高特定序列中这三类元件的预测效率。

In particular, small proteins can be solved ab initio without any use of prior information and any user intervention.

特别是，小的蛋白质可以得到解决从头没有任何事先使用信息和任何用户干预。

The results also show good consistency with those of ab initio calculations.

这些研究结果与从头计算方法相比也显示了很好的一致性。

In this paper, using quantum chemical ab initio UHF methods the ground state spins of plane bicarbenes and binitrenes have been studied.

采用量子化学从头算UHF方法，对平面型双卡宾及双氮宾体系的基态自旋情况进行研究。

The structure and chemical bonds of 1 phenyl silatrane have been studies by ab initio method.

本文用量子化学从头计算方法研究了1-苯基杂氮硅三环的电子结构和化学键。

A cancelled contract is not legally binding ab initio.

无效的合同自始没有法律约束力。

The chemical shifts of 1H and 13C have been calculated with ab initio and DFT, all of which are compared with the experimental results.

用从头算法和密度泛函方法计算了碳和氢的化学位移，并与实验结果进行了比较。

The ab initio design of the new car was accepted.

新车最初的设计已被接纳。

Ab initio study of the static longitudinal polarizability of hydrogen model chains

无限长氢链极化率的从头算研究

Comparative investigation of the molecular electrostatic potential of fullerenes with density function theory and HF ab initio methods

密度泛函理论和从头算方法对富勒烯分子静电势的比较研究

Ab initio study of the martensitic transformation of NiTi shape memory alloys

NiTi形状记忆合金马氏体相变的第一性原理研究

An Ab Initio Investigation of the Molecular Orbital and Stabilization Energy for Substituted Lithium Carbene Cations

从头计算法研究取代锂卡宾正离子的分子轨道和稳定化能

The ab initio Confirmation of "the Principle of the Smallest Bond Order" --Nitro Derivatives of Benzene and Aminobenzene

“最小键级原理”的从头算证实--苯和苯胺类硝基衍生物

Electron Transfer between Tryptophan and Tyrosine-- ab initio Study on Redox Reactivity and Electronic Transition Energy

酪氨酸与色氨酸间电子转移——氧化还原活性及电子跃迁能的从头算研究

Application of ab initio calculation in photo-CIDNP investigation of croton aldehyde through biradical intermediate

从头算法在巴豆醛的双自由基反应CIDNP研究中的应用

High-level Ab Initio Energy Divergences between Theoretical Optimized and Experimental Geometries

优化几何构型对高级别从头算能量的影响

Ab initio Molecular Dynamics Study on Polarization Property of Selected Perovskite Structure Crystals

几种钙钛矿型晶体极化性能的从头算分子动力学研究

Ab initio Study on Photoconductivity and Electronic Structures of Unsymmetrical Squaraine Dyes

不对称方酸染料的电子结构与光导性的从头算研究

Ab initio studies of the reaction pathways and free energy barrier for alkaline hydrolysis of formamide

甲酰胺碱性水解历程与活化自由能的理论计算

Ab initio calculation on nonlinear optical property of 2 -phenylbenzimidazole and its derivatives

2-苯基苯并咪唑衍生物非线性光学性质的从头算研究

The Femtosecond Laser Photoionization and ab initio Calculation Studies of Pyridine Clusters

吡啶团簇的飞秒光电离和从头计算研究

Ab initio studies on the mechanism of the cycloaddition reaction between isocyanic acid and formaldehyde -catalytic effect

异氰酸与甲醛环加成反应机理的从头算研究-催化效应

Nanosecond and Femtosecond Laser Photoionization and Ab Initio Calculation Studies of Some Hydrogen Bonded Clusters

若干氢键团簇的纳秒和飞秒激光光电离及从头计算研究

Ab initio Study on the Michael Addition Reaction Mechanism of Indole with Dimethyl Alkylidene Malonate

吲哚与亚烷基丙二酸二甲脂Michael加成反应机理的从头算研究

Ab Initio Calculation and Raman Spectrum Vibrational Assignment of Methane-Sulfonic Acid

从头算法对甲基磺酸拉曼光谱振动频率指认