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- 密度泛函理论(DFT)density functional theory (DFT)
- 密度泛函理论(DFT)计算Density functional theory(DFT)calculation
- F_2+2HCl=2HF+Cl_2反应机理的密度泛函理论(DFT)研究A Study on the Mechanism of the Reaction F_2+2HCI=2HF+CI_2 with Density Functional Theory(DFT)
- 近似相对论与非相对论密度泛函理论高精度计算方法和程序High Accurate Computational Method and Program for Approximate Relativistic and Non-relativistic Density Functional Calculations
- 密度泛函理论方法研究稀土-过渡金属化合物的磁性和自旋密度图Magnetic Properties and Spin Density Maps for Rare Earth-Transition Metal Complexes: A Density Functional Study
- 密度泛函(DFT)density functional theory (DFT)
- 泛函理论functional theory
- 对含重元素体系的接合二分量-标量相对论密度泛函计算方法A Scheme for Jointed Two Component-scalar Relativistic Density Functional Calculations of Systems Containing Heavy Elements
- 甘氨酸在正、负电性纳米银上的吸附及振动谱的密度泛函计算Possible Adsorption of Glycine on the Surface of Negative and Positive Silver and Research by DFT
- 密度泛函方法density functional method
- 密度泛函理论和从头算方法对富勒烯分子静电势的比较研究Comparative investigation of the molecular electrostatic potential of fullerenes with density function theory and HF ab initio methods
- 密度泛函方法预测二英类化合物(PCDD/Fs)的正辛醇/水分配系数Predicting lgK_(ow) of PCDD/Fs with density functional theory (DFT)
- 密度泛函(B3LYP)Density functional theory (DFT)
- 烷基化芳胺润滑添加剂抗氧抗腐蚀机理的密度泛函理论研究Density Functional Theory Study on Action Mechanism of Anti-Oxidant and Anti-Corrosive for Alkylated Arylamine Additive
- 相对论密度泛函离散变分法fully relativistic self-consistent dirac-slater theory
- 头孢类抗生素定量结构-活性关系的密度泛函研究DFT Study and Quantitative Structure-activity Relationship for Cephalosporin Derivatives
- 利用从头算ab initio HF和密度泛函理论(DFT)/B3LYP方法。Electron property and isomerization reaction of pyridazine derivatives which were organic functional molecules were researched employing ab initio HF and (DFT)/B3LYP.
- SO_2钳合反应机理的密度泛函研究DFT Study on the Mechanism of Cheletropic Addition of SO_2
- 线型碳链PC_(2n)P的结构和电子光谱的密度泛函理论研究(英文)Structure and Electronic Spectrum of Linear Carbon Chain PC_(2n)P Studied with DFT
- 甲醇在Ru(0001)表面吸附的密度泛函研究A DFT Study on the Adsorption of Methanol on the Ru(0001) Surface