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- 密度泛函理論（DFT）density functional theory (DFT)
- 密度泛函理論（DFT）計算Density functional theory(DFT)calculation
- F_2+2HCl=2HF+Cl_2反應機理的密度泛函理論(DFT)研究A Study on the Mechanism of the Reaction F_2+2HCI=2HF+CI_2 with Density Functional Theory(DFT)
- 近似相對論與非相對論密度泛函理論高精度計算方法和程序High Accurate Computational Method and Program for Approximate Relativistic and Non-relativistic Density Functional Calculations
- 密度泛函理論方法研究稀土-過(guò)渡金屬化合物的磁性和自旋密度圖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)
- 泛函理論functional theory
- 對含重元素體系的接合二分量-標量相對論密度泛函計算方法A Scheme for Jointed Two Component-scalar Relativistic Density Functional Calculations of Systems Containing Heavy Elements
- 甘氨酸在正、負電性納米銀上的吸附及振動(dòng)譜的密度泛函計算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
- 密度泛函理論和從頭算方法對富勒烯分子靜電勢的比較研究Comparative investigation of the molecular electrostatic potential of fullerenes with density function theory and HF ab initio methods
- 密度泛函方法預測二英類(lèi)化合物(PCDD/Fs)的正辛醇/水分配系數Predicting lgK_(ow) of PCDD/Fs with density functional theory (DFT)
- 密度泛函（B3LYP）Density functional theory (DFT)
- 烷基化芳胺潤滑添加劑抗氧抗腐蝕機理的密度泛函理論研究Density Functional Theory Study on Action Mechanism of Anti-Oxidant and Anti-Corrosive for Alkylated Arylamine Additive
- 相對論密度泛函離散變分法fully relativistic self-consistent dirac-slater theory
- 頭孢類(lèi)抗生素定量結構-活性關(guān)系的密度泛函研究DFT Study and Quantitative Structure-activity Relationship for Cephalosporin Derivatives
- 利用從頭算ab initio HF和密度泛函理論(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鉗合反應機理的密度泛函研究DFT Study on the Mechanism of Cheletropic Addition of SO_2
- 線(xiàn)型碳鏈PC_(2n)P的結構和電子光譜的密度泛函理論研究(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
