An invalid or canceled contract is not legally binding ab initio.

第五十六条无效的合同或者被撤销的合同自始没有法律约束力.

Conventional ab initio methods are hard to apply to the large molecular…

而传统的从头计算所需要的计算量太大，很难应用到较大体系。

Ab initio study on conformation of salicylidene - glycine schiff base

碱的从头算构象研究

The structure changes of forced out PPS were analyzed with ab initio calculation.

通过量子化学计算,对挤出后PPS结构变化进行了理论分析.

These results show a good agreement with those calculated by the ab initio methods.

这些研究结果与可获得的实验数据和从头计算结果相比，都显示了很好的一致性。

The anisotropy which is neglected in CFT calculations is considered in ab initio ones.

进一步计算杂质Cr3十进入A12O3后对周围晶格的影响,发现Cr3+对其第三近邻原子的影响仍不可忽略.

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。

And the using of scale factor would increase the uncertainty of the calculated results in the Ab-initio method.

从头计算中需要引入标度因子而增加了计算结果的不确定性。

The asymmetric reduction mechanism of p - methylcyclohexanone by sodium borohydride was investigated with ab initio calculations.

用从头计算方法对硼氢化钠不对称还原对甲基环己酮的机理进行了研究.

Theoretical investigations were performed to explore the electronic structure and optical properties of fluorescein using ZINDO, ab initio and DFT methods.

用ZINDO、从头算和密度泛函理论方法研究荧光素及其衍生物的电子结构和光谱性质。