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。

youdao

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。

youdao

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。

youdao