...索 泛函和XANES计算研究Zn 2+在水锰矿表面的吸附和沉淀 作者: 谢亚宁 来源: 摘要: 用密度泛函理论(density function theory, DFT)和X射线近边结构(X-ray absorption near edge structure, XAN...
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...函和XANES计算研究Zn 2+在水锰矿表面的吸附和沉淀 作者: 谢亚宁 来源: 摘要: 用密度泛函理论(density function theory, DFT)和X射线近边结构(X-ray absorption near edge structure, XAN...
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采用密度泛函理论 Density Function Theory ; DFT
利用密度泛函理论方法 density function theory ; DFT
利用密度泛函理论 density funclional theory
采用含时密度泛函理论 time-dependent density functional theory ; TD-DFT
采用基于密度泛函理论 Density function theory ; DFT
本文用密度泛函理论方法系统地研究了稀磁半导体材料。
First-principles methods based upon density functional theory are performed for diluted magnetic semiconductor.
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 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(DFT)和从头算方法，对HNO与O自由基反应进行了研究。
The reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.
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