1) density functional theory
密度泛函方法
1.
Ten density functional theory (DFT) methods were compared for calculating the car- bon-hydrogen bond dissociation energies of hydrocarbons.
通过比较10种密度泛函方法对烃类化合物碳氢键解离焓的计算精度,发现新型密度泛函BMK方法具有最高的计算精度。
2.
The acetyl grouptransfer reaction between arylamine N-acetyltransferases andits substrate,paminobenzoicacid(PABA) wasinvestigated by Density Functional Theory B3LYP with6-31 +g(d,p)basis.
用密度泛函方法的B3LYP在6-31+g(d,p)基组水平上,研究了底物对-氨基苯甲酸与芳基胺-N-乙酰基转移酶之间的乙酰化反应。
3.
The asymmetric reactions of dichloromethane and diiodomethane with (3Z,2S) pentan-3-enyl-2-ol catalyzed by zinc are studied by means of the density functional theory.
用密度泛函方法研究了Zn催化二氯甲烷和二碘甲烷分别与(3Z,2S)戊3烯2醇反应的机理。
2) density functional method
密度泛函方法
1.
LaCn and La2Cn ( n = -1, 0, +1 ) clusters have been studied using density functional method.
用密度泛函方法研究了ＬａＣｎ及Ｌａ２Ｃｎ（ｎ＝－１，０，＋１）分子簇的结构和稳定性。
2.
LaC 3 n(n =-1,0,+1) clusters have been studied using density functional method.
用密度泛函方法研究了ＬａＣ３ｎ（ｎ＝－１，０，＋１）分子簇的结构和稳定性，对这个四原子体系，提出了５种可能构型，其中３种具有Ｃ２ｖ对称性，２种为Ｃ∞ｖ对称性。
3.
The possible geometrical and electronic structures of Pdn(n=2-6) clusters were optimized by Gaussian 98 code with the LANL2DZ basis set and density functional method under the approximation of relativistic effective core potential(RECP).
在相对论有效原子实势(RECP)近似下,用Gaussian98程序和密度泛函方法(B3LYP/LANL2DZ),对纯Pdn(n=2-6)小团簇的各种几何构型进行全优化计算,得到它们的基态结构。
3) DFT
密度泛函方法
1.
The interaction mechanism between uracil and its molecularly imprinted membrane has been investigated by Density Function Theory (DFT) method.
运用密度泛函方法研究尿嘧啶分子识别膜的作用机理,提出了分子识别膜的4种可能的分子间相互作用方式,对基于分子间氢键相互作用构建的复合物结构进行了优化,求得了相应的结合能;同时,对这4种可能存在的复合物的振动模式实施了理论计算预测,并与实验数据相对比,最终推断出该分子识别膜内的主要作用方式。
2.
Density functional method (DFT) has been combined with global minimum techniques into hy- brid schemes: The equilibrium geometries and electronic properties of little cluster Nbn (n=2～6) clusters were determined via DFT computations.
采用密度泛函(DFT)方法结合全局优化“Basin-Hopping”算法研究了铌原子簇: 对于 Nb 小簇 n=2～6 我们用密度泛函方法计算了它们的稳定几何构型和电子结构, 通过拟合计算结果构造铌原子簇势能函数, 并利用该函数和全局优化“Basin-Hopping”算法得到较大铌原子簇(n=7～20)能量极小的结构。
3.
By using quantum chemical DFT methods,the high-spin moleculars with differ spin-containing fragment are designed using two neuter radicals by planar coupling unit.
设计了以吡啶、吡嗪、嘧啶、三嗪为耦合单元,以6种自由基为自旋中心的双自由基体系,通过密度泛函方法进行了计算。
6) density functional theory
密度泛函法
1.
The bond dissociation energies (BDEs) of methyl-Benzene, 1,2-dimethyl-Benzene, 1,3-dimethyl-Benzene and 1,4-dimethyl-Benzene were calculated with B3LYP density functional theory (DFT) considering the typical isomerous configurations as well.
采用密度泛函法(DFT),同时考虑典型的异构,对甲苯、二甲苯中的C—C,C—H键解离能进行计算,计算结果与实验值较好地吻合。
2.
Based on these models,gradient-corrected density functional theory had been applied to compare different reaction pathways with respect to coordinatively-adsorbed formaldehyde, dehydroxylation and fluorination of silica surface.
通过密度泛函法的分子模拟计算,比较了不同分子数甲醛吸附后的不同反应路径,同时对平衡态、过渡态以及内禀反应坐标(IRC)的计算运用以下基组函数:Cr为LANL2DZ,C,H,O,Si,F为6-31G(d,p)。
补充资料：黼函
1.锦匣。
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