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moment of density function 密度函数矩
The CDG is a small group of UK academics working in the field of density functional theory and electronic structure calculations. CDG是在密度的地里工作的英国学者的一个小组功能的理论和电子结构计算。
the kernel estimation of density function 密度函数的核估计
kernel estimation of density function 密度函数的核估计
The vibrational modes of BaTiO3 and PbTiO3 in different crystalline phases have been investigated by means of density functional theory pseudopotential method. 摘要采用密度泛函赝势的方法，研究了不同晶相的钛酸铅和钛酸钡的振动模式。
After a moment of cranking the motor finally kicked over. 用手柄摇了一阵后，马达终于发动起来了。
The application of density functional theory (DFT) to dealing with the excited states and multiplets of molecules is an important aspect in the development of DFT. 用密度泛函理论处理分子激发态和电子多重态结构是密度泛函理论发展的重要方面,研究工作一直很活跃。
She's always to the fore at moments of crisis. 她在危急关头总是挺身而出。
The adsorption of Cl_2 molecule on CuCl(111) surface has been studied with periodic slab model by Perdew-Burke-Ernzerh (PBE) approach of the generalized gradient approximation (GGA) within the framework of density functional theory (DFT). 运用广义梯度密度泛函理论(Generalized Gradient Approximation,GGA)的PBE(Perdew-Burke-Ernzerh)方法结合周期性平板模型,研究了氯气分子和氯原子在CuCl(111)表面上的吸附。
"What else do you see?" asked the captain after a moment of silence. "你还看见什么？"上尉沉默了片刻后又问。
Four possible Diels-Alder reaction channels between o-quinone methides and propylene have been studied by means of Density Functional Theory(DFT) at the(U)B3LYP/6-31G* theory level. 采用量子化学密度泛函理论(DFT)在(U)B3LYP/6-31G*水平上对邻亚甲基苯醌与丙烯的Diels-Alder反应进行了理论研究;利用能量梯度法对反应途径上各驻点的构型进行了全优化;对过渡态进行了振动分析确认.
With the use of density functional theory(B3LYP) method,and based on 6-31G(d) and SDD,the molecular structure of hydrargyrumcomplex with dithiocarbamate was studied,withtwo geometrical i-somerizations obtained. 采用密度泛函理论(B3LYP)方法;在SDD和6-31G(d)混合基组水平上;对二硫代氨基甲酸汞配合物Hg2(S2CNR2)4进行了从头计算研究;计算出了两种几何异构体.
He did a foolish thing in a moment of anger. 他在生气时做了一件愚蠢的事情。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level. 该分子材料具有较强的非线性光学性质;其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的.
Off-diagonal elements of density matrix go to zero. 经典定义:密度矩阵非对角元趋于零。
The moment of inertia is not a simple concept. 转动惯量不是一个简单的概念。
Control of density by mass flow controller etc. 通过质量流量控制器等来实现的密度控制。
He talked to the press in a moment of indiscretion. 他一时冲动对新闻界发表了讲话。
But it was only a brief moment of uncertainty. 结果，那也仅是数分钟的迟疑。
He drove away his wife in a moment of anger. 他一气之下将妻子赶出家门。