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- 密度泛函理論B3LYP方法B3LYP
- 應用密度泛函理論B3LYP方法在6-31G(d)基組水平上計算了系列2,6-二噻吩基并苯齊聚物(nDTA,n=0-5)。Thegeometry structures of six selected model systems 2,6-dithienyl acene oligomer(nDTA,n=0-5)are optimized by means of DFT methods with B3LYP functional at 6-31G* basis set level.
- 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.
- 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
- 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
- 本文采用密度泛函理論B3LYP方法對有機過(guò)渡金屬化合物參與的化學(xué)反應體系進(jìn)行了理論研究。Based on density functional theory(DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound and the (Salen)Mn(V)-catalyzed epoxidation.
- 泛函理論functional theory
- 密度泛函（DFT）density functional theory (DFT)
- 密度泛涵理論density functional theory
- 泛函微分方程理論Springer J. Hale Theory of Functional Differential Equations
- 密度泛涵理論（DFT）density functional theory(DFT)
- 含時(shí)密度泛函TD-DFT
- 格點(diǎn)密度泛函lattice density function
- 動(dòng)態(tài)密度泛函理論dynamic density functional theory
- 四分量密度泛函density
- 雜化密度泛函理論hybrid DFT
- 相對論密度泛函理論The relative density functional theory
- 相對論密度泛函離散變分法fully relativistic self-consistent dirac-slater theory
- 幾種交換能密度泛函的數值檢驗Numerical Examination of Several Exchange Energy Functionals
