density functional信息详情
密度泛函
density functional theory───[物]密度泛函理论
functional───adj.功能的
density───n.密度
functional programming───[计]函数型程序设计法；函数程序设计
phonolite density───响岩密度
functional group───[化学]官能团；功能组，功能基
tapped density───[冶]振实密度
functional relationship───[管理]职能关系；功能关系，函数关系
anticipative functional───预期功能
Reaction energy was always estimated by Group additivity method and density functional theory.───反应能量主要采用原子团加和方法以及密度泛函理论进行估算。
Recent progress in density functional theory (DFT) and its numerical methods is briefly reviewed.───综述了密度泛函理论及其数值方法的最新进展。
Density functional theory (DFT) of quantum chemistry was briefly introduced.───简要介绍了量子化学中的密度泛函理论。
The development of density functional theory and its applications made it necessary to improve the relevant calculation accuracy.───密度泛函理论方法及其应用的发展，要求提高其计算精度。
Density functional method was applied to the study of the isomers of the primary explosive of tetrazene.───采用密度泛函理论对四氮烯起爆药的异构体进行研究。
The structure and vibrational frequencies of Ractopamine molecule in the THz range were simulated by density functional theory.───采用密度泛函理论对莱克多巴胺分子的结构和振动频率进行了模拟。
Density Functional Theory, Cytosine, Tautomerism.───密度泛函理论；胞嘧啶；
One novel quasi spherical nanocluster B92 have been investigated by using density-functional theory(DFT).───利用密度泛函理论（DFT）研究了一种新颖的准球形纳米团簇B92。
CASTEP is based on the density functional theory, using plane wave pseudopotential method (PWP) to calculate the electronic structure.───CASTEP软件包是基于密度泛函，利用平面波赝势法（PWP）计算电子结构的程序。
Geometries of the newly synthesized seven - membered ring thionosulfites have been optimized by density functional theory ( DFT ).
The dissociative adsorption of cyclopropane on the copper surface was studied using density functional theory.
The photochemical behavior of succimide in alcohol was investigated and the photolysis mechanism was proposed with the aid of DFT (density functional theory) calculations.
Density Functional Theory, Cytosine, Tautomerism.
The reaction mechanism of H2O2 dismutation catalyzed by a non-heme tetraaza annulene complex has been investigated by density functional theory using the B3LYP functional.
By means of the density functional theory (DFT) methods, the writer of this paper studies the Tautomeric reaction (CN) 2.
Density functional method was applied to the study of the isomers of the primary explosive of tetrazene.
Density functional theory is developed to calculate quantitatively the chemical bond. The theory is a new ab initio method other than matrix mechanics and wave mechanics.
Density functional theory BLYP/DNP and homodesmotic reaction designs were employed to calculate resonance energies of four picryl-triazole derivatives.