The mechanisms dealing with the thermal decomposition of 5-nitro-1- hydrogen-tetrazole are studied by density function theory.
利用密度泛函理论研究了5-硝基-1-氢-四唑分子热分解的反应机理。
The isomerization mechanism of peroxynitrous acid (ONOOH) in the aqueous solution has been studied by using density function theory.
用密度泛函理论方法研究了过亚硝酸在水溶液中的异构化反应机理。
The second chapter presents the Density Function Theory.
第二章介绍了密度泛函理论；
Density function theory (DFT) is employed to simulate the absorption spectrum.
本文采用密度泛函理论来模拟吸收谱。
It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the Density Function Theory (DFT).
所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。
It was performed by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology of based upon the Density Function Theory (DFT).
所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。
应用推荐