1) hybrid density function
杂化密度泛函
1.
Electronic structure of MnO is studied with a so-called hybrid density functional method.
采用杂化密度泛函方法对MnO的电子结构进行了研究。
2) hybrid density functional theory
杂化密度泛函理论
1.
The hybrid density functional theory at ab initio level was applied to study solvent effects on geometrical structures, charge distribution, and solvatochromic shifts of 4-nitro-buta-1,3-dienylamine mole- cule.
在从头计算的水平上,利用杂化密度泛函理论研究了溶剂对4-硝基-1,3-丁二烯基胺分子的几何结构、分子内的电荷分布和电荷转移态的能量漂移的影响。
3) density functional theory
密度泛函
1.
Comparative studies on the structures of porphyrin(H_2P),using hartree-fock and density functional theory methods;
卟吩结构的HARTREE-FORCK和密度泛函研究比较
2.
Study of density functional theory on N-alkylpyridium cations and aluminium chloride anions;
烷基吡啶及氯化铝正负离子结构的密度泛函研究
3.
The density functional theory study on the fluorescent emission spectra of naphthaline derivatives;
萘类衍生物荧光发射光谱的密度泛函理论研究
4) DFT
密度泛函
1.
DFT Study of Asymmetrical Annular-Addition of Methylenecyclopropanes with 1,3-Dicarbonyl Compound Free Radicals;
亚甲基环丙烷与1,3-双羰基化合物自由基不对称环加成反应的密度泛函研究
2.
DFT study on heterobinuclear Cu(Ⅱ)-Co(Ⅱ) complex of N,N′-bis(3-carboxyl salicyl aminal ethylene) oxalamide;
N,N′-双(3-羧基水杨醛叉缩胺乙基)草酰胺Cu(Ⅱ)-Co(Ⅱ)异双核配合物的密度泛函研究
3.
The Synthesis and DFT Research of Tetraethyl 1,2-Diphenylethane-1,1,2,2-Tetracarboxylate;
1,2-二苯基-1,1,2,2-四乙氧基羰基乙烷的合成及密度泛函计算研究
5) Density function theory
密度泛函
1.
Calculation of structure of alkylamine chloroaluminates molten salts by density function theory;
氯化烷基季铵盐离子液体结构性质的密度泛函计算
2.
A study on La(Ⅲ) doped anatase titanium dioxide by density function theory
La(Ⅲ)掺杂TiO_2密度泛函理论的研究
3.
Molecular structure and IR spectrum data of alkyllimidazolium chloride were calculated successfully by density function theory.
采用量子化学密度泛函的方法模拟计算了氯化烷基咪唑离子液体的分子结构和红外光谱,并用实测值考证了计算结果。
6) density function
密度泛函
1.
Comparative investigation of the molecular electrostatic potential of fullerenes with density function theory and HF ab initio methods;
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
2.
Application of density functional theory for the study on IR harmonic vibration spectra of ammonia clusters (NH_3)_n(n=2～8);
氨团簇(NH_3)_n(n=2~8)红外振动光谱的密度泛函理论研究
3.
The mechanism of the addition reaction of disilyne and hydrogen has been studied by using ab initio calculation of quantum chemistry and density functional theory.
利用量子化学从头算和密度泛函理论(DFT),研究了硅炔和氢气分子加成生成甲硅烷基硅烯的反应机理。
补充资料：杂泛差徭
1.见"杂泛差役"。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条