abinitio是什么意思   abinitio怎么读

abinitio单词基本解析：

abinitio变化用词：

abinitio英英释义：

abinitio中文词源：

abinitio用法和例句：

abinitio

THE STUDY OF THE BASIS SETS ON SCF ABINITIO CALCULATIONS

SCF abinitio计算中基函数的初步研究

abinitio calculation

从头算

abinitio prediction

从头预测

Keywords Monocyclic borazine compounds;Aromaticity;Aromatic stabilization energy;Abinitio;Density functional theory;

单环硼氮化合物;芳香性;芳香性稳定化能;从头算;密度泛函理论;

Respondent has asserted various other argument as to whether the partnership was unenforceable because it was formed for an illegal purpose, void abinitio or never created.

对该合伙是否不可强制执行的问题，被申请人已经进行了多次辨论，因为（被申请人认为）该合伙基于非法目的而成立，自始无效，或者根本就未曾成立。

Kevin Leung, Sandia researcher, is leading the effort to use abinitio molecular dynamics, along with other methods, to interpret and understand the controlling factors in the researchers’ experiments.

桑迪亚国家实验室研究员凯文.里昂正使用从头算分子动力学，并结合其它方法解释和理解实验中的控制因素问题。

Especially, weproposed a set of formulas and an effective fitting approach together with abinitio calculations for deriving the n-body potentials for the hcp-bcc metalsystems, which have almost not been studied previously.

特别是,我们提出了一套构建二元hcp-bcc金属系统的多体势函数和一种有效的拟合方法。

Keywords methane;proton;reaction;reaction mechanism;methanium;abinitio method.;

甲烷;质子;反应;反应机理;甲烷鎓离子;从头计算法;

Keywords boron hydride;abinitio molecular theory;atomic cluster;

硼烷;量子化学从头算;原子簇;

The equilibrium conformations of neutral and ionic clusters were obtained using abinitio calculation.

通过理论计算得到其中性团簇和离子团簇的稳定结构,解离能和解离通道以及发生质子转移的可能性。

Structure parameters,magnetic moments,tetragonal distortions and magnetic microcosmic mechanisms of single crystal Ni_2MnGa Heusler alloy were studied by the vienna abinitio simulation package(VASP).

采用量子力学计算软件包研究了单晶Heusler合金Ni2MnGa的结构参数、磁矩、四方变形以及磁性微观机理,并将计算结果与实验值和其它理论计算值进行了比较。