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- 密度泛函B3LYPPotential energy function B3LYP
- 密度泛函（B3LYP）Density functional theory (DFT)
- 應用密度泛函B3LYP方法合并Dunning等人的相關(guān)一致自恰基組d-aug-cc-pVxZ(x=D,T,Q,5,6),研究了陽(yáng)離子SiX+(X=F,Cl,S,P,Br)的基態(tài)光譜常數和分子特性.Structure,spectroscopic constants and molecular properties of several cations SiX+(X=F,Cl,S,P,Br) in their ground states have been studied in detail using HF/DF B3LYP method together with a series of doubly augmented correction consistent basis sets d-aug-cc-pVxZ (x=D,T,Q,5,6).
- 密度泛函理論B3LYP方法B3LYP
- 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
- 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
- 運用高精度密度泛函B3LYP/6-311+G*方法,對(BCO)5M和[(BCO)5]2M(M=L i+,Na+,K+,Be2+,Mg2+,Ca2+)16種配合物的經(jīng)典幾何構型(正五角單錐(C5v),交錯式(D5d)和重疊式(D5h))進(jìn)行了理論計算.We have adopted B3LYP/6-311+G~* method to optimize the typical structures of sixteen boron carbonyl metallocenes,(BCO)_5M and [(BCO)_5]_2M(M=Li~+,Na~+,K~+,Be~(2+),Mg~(2+),Ca~(2+)).
- 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
- 泛函密度理論DFT
- 用雜化密度泛函B3LYP方法在6-311+G(d)基組水平上研究了Fe原子與N_2分子相互作用的單端位構型的直線(xiàn)形和彎曲形兩種結構的平衡幾何結構、電子結構、軌道布局及紅外光譜等性質(zhì).Density functional theory (DFT) B3LYP calculations were performed on end-on linear and bent FeN_2 structures using 6-311+G(d) basis sets.
- 運用密度泛函理論(DFT)在B3LYP/6-31G水平上,對4個(gè)鄰菲羅林橋聯(lián)多胺進(jìn)行幾何構型的全優(yōu)化。Theoretical studies on a series of phenanthroline-bridging polyamine were carried out using the Density Functional Theory (DFT)at B3LYP/6-31G level to obtain optimized equilibrium structure.
- 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
- 氯化亞銅在活性炭載體表面單層分散的密度泛函理論計算Density Functional Theory Calculations of Cuprous Chloride Monolayer Supported on Activated Carbon
- 含時(shí)密度泛函TD-DFT
- 格點(diǎn)密度泛函lattice density function
- 密度泛函計算Density functinal theory
- 密度泛函（DFT）density functional theory (DFT)
- 四分量密度泛函density
- 密度泛函（DKT）Density functional theory (DFT)
