本文采用密度泛函理论来模拟吸收谱。
Density function theory (DFT) is employed to simulate the absorption spectrum.
采用密度泛函理论研究了氧负离子自由基与苯分子的反应。
The reaction mechanism between atomic oxygen radical anion and benzene has been investigated using the density functional theory (DFT).
采用密度泛函理论对莱克多巴胺分子的结构和振动频率进行了模拟。
The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory.
本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。
Based on density functional theory (DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound. We studied the mechanism of each reaction.
反应能量主要采用原子团加和方法以及密度泛函理论进行估算。
Reaction energy was always estimated by Group additivity method and density functional theory.
采用密度泛函（DFT）理论中B3LYP方法在6—31G基组水平上对鸟嘌呤（G）受羟基自由基进攻形成的各种可能产物自由基进行几何全优化。
Ab initio DFT/B3LYP calculations at 6—31G basis set level were carried out for the possible product radicals of guanine attacked by·OH.
采用加权密度近似密度泛函理论研究了二元混合接枝高分子刷在不同性质溶剂诱导下的垂直相分离情况。
The density functional theory (DFT) is used to describe the perpendicular phase separation of binary mixed polymer brush grafted on a surface immersing in different solvents.
采用加权密度近似密度泛函理论研究了二元混合接枝高分子刷在不同性质溶剂诱导下的垂直相分离情况。
The density functional theory (DFT) is used to describe the perpendicular phase separation of binary mixed polymer brush grafted on a surface immersing in different solvents.
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