...)的构效关系-范文参考网 关键词】 密度泛函法；电子结构；抗肿瘤活性；钴配合物 [gap=895]Key words:density functional theory (DFT); electronic structures; antitumor activity; Cobalt(III) complexes ..
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... functional notation method 功能标示法 density functional method 密度泛函 ; 密度泛函法 configurable functional method 可配置功能法 ...
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局部密度泛函法 local density functional method
采用密度泛函法 Density functional theory method ; DFT
密度泛函方法 Density Functional Methods ; DFT
微扰密度泛函方法 Density Function Perturbation Theory
和密度泛函方法 Density Functional Theory Methods ; DFT
利用密度泛函方法 density funetional methods ; DFT
理论密度泛函方法 Density Functional Theory ; DFT
密度泛函理论法 Density Functional Theory ; DFT
论密度泛函方法 Density Functional Theory
把复合物看作一个超分子，在B3LYP/ 6- 3 11G（d ，p）的水平上进行密度泛函法计算，并运用完全均衡校正法进行基组超位误差校正（BSSE） 。
The complexes were considered as supermolecules and calculated with DFT method at B3LYP/6-311G(d, p) level, and the basis set superposition error (BSSE) was corrected by the counterpoise method.
本文应用基于密度泛函理论的第一性原理赝势法，较系统地研究了铜体相和表面相，以及锂离子在铜薄膜中的扩散行为。
Based on the density functional theory, the first principles calculation was performed to investigate the bulk, surface copper and the diffusion in the copper thin film.
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
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