functional theories中文是什么意思

• 功能理论

• functional    adj. 1.官能的，机能的。 2.在起作用的；职务上的 ...
• theory    n. 1.理论，学理，原理。 2.学说，论说 (opp. ...
• functional    adj. 1.官能的，机能的。 2.在起作用的；职务上的。 3.【数学】函数的。 4.【建筑】从使用的观点设计[构成]的。 5.有多种用途的；可改变用途的。 6.可使用的，可操作的。 n. -ism 【心、建】机能主义〔心理学上指思想和行动的过程，是人的整个机体的反应；建筑学上指讲求实用，而不注重外观〕。 n. -ist 机能主义者。 adv. -ly
• abstruse theories    艰深的理论
• atonement theories (of the    赎罪的论说
• axiomatic theories    公理化理论
• basic theories    基本理论知识
• behaviorism theories    行为主义理论
• circuitry theories    电路系统理论
• cognitive theories    认知理论
• collapse theories    塌陷学说
• concepts and theories    理论探讨
• contemporary theories    第三节 现代的病因学理论; 现代的病因学理论
• criminal theories    犯罪理论
• employment, theories of    就业理论
• equity theories    所持份额论
• espoused theories    倡导的理论
• fundamentalist theories    基本分析理论
• grand theories    世纪的“大理论”; 所有的宏大理论体系
• hearing theories    听觉理论
• hedonic theories    享乐论
• implicit theories    内隐理论
• interpreting theories    理论篇
• keboth theories    两说并存
• later theories    滞后理论

• We used density functional theory ( b3lyp ) , which is becke ' s three parameter hybrid function using the lee , yang and parr ( lyp ) correlation function . the basis sets we used is 6 - 31g * . the excited state energies and electric dipole transition moments are calculated by time - dependent dft
  分子的几何结构在杂化的密度泛函理论( dft ) b3lyp水平上优化，其中电子的交换能采用becke的三参数交换函数，而电子的相关能采用lee , yang ，和parr的相关能函数，选用的基矢是6 - 31g *
• In the theoretical simulation on the behavior of single helium atom in aluminum , the varieties of energy data including the formation , migration , binding , and dissociation energies for single helium atom at the interstitial , vacancy , grain boundary , and dislocation sites in aluminum lattice were calculated , based on the density functional theories , general gradient approximation and pseudopotential plane wave method . results showed that the most fittable sites for containing helium atoms inside the cell are vacancies . but in the view of the whole lattice , grain boundaries are the best
  计算结果表明，晶内he原子择优占位区是空位，而在整个晶体范围，最有利于容纳he原子的区域是晶界，位错容纳he原子的能力次于晶界和空位；在fcc -铝的间隙位中， he原子优先充填四面体间隙位；晶内间隙he原子是可动的，通过间隙he原子的运动，可在晶内聚集，或被空位、晶界、位错等缺陷束缚。
• This thesis tries to descript objectively the outline of religious belief in zhangzhuang - village by applying conflicting theory and functional theory , using the methods of on - the - spot investigation and visit , and analysis the reason of confliction between rural religious belief and chinese society during the social transition
  本文运用社会学的冲突和功能理论，采用实地研究和访谈的方法，通过对鲁西南张庄村的宗教信仰状况的调查，试图对该村的宗教信仰状况做一客观描述，并对该村在社会转型过程中农村社区宗教信仰与我国现实社会的适应和冲突进行了原因的分析。
• Secondly , the nonlinear optical properties with pna molecule in different solvents are studied through using the polarized continuum model and few states approach on the base of time dependent density functional theory , and the first order nonlinear hyperpolarizabilities in second harmonic generation process are computed
  然后在含时密度泛函理论基础上采用极化连续模型和少态方法研究了不同溶剂中pna分子的非线性光学性质，计算了二次谐波振荡过程的一阶非线性超极化率，并讨论了pna分子的非线性光学性质与溶剂极性之间的关系。
• We have calculated one - and two - photon absorption cross sections of the lowest excited states of a series of molecules combined with benzene , stilben , thiophene as center attached with amine , diphenylamine , diethylamine as electron - donor and nitryl as electron - acceptor ; the effects of molecular length , n center and electron - donor on two - photon absorption cross sections have been studied and all calculations have been carried out using the density functional theory at an ab initio level . it is found that the molecular length and the one - photon absorption intensity are quite strongly c orrelated factors , and that a corresponding correlation for the two - photon absorption is decreasing . it is also found that a most crucial role for the two - photon absorption is played by the n center
  我们分别以苯、二苯乙烯、噻吩为中心，氨基、二苯氨基和二乙氨基为电子给体，硝基为电子受体组合形成的分子为研究对象，在从头计算的水平上用密度泛函理论计算了这些分子在低激发态下的单、双光子吸收强度，重点研究了分子的长度、中心和给体的供电子能力对分子单、双光子吸收的影响。研究结果表明，分子长度与单光子吸收强度之间有密切关系，而在双光子吸收中这种关系较弱；中心在双光子吸收中具有重要的作用；在中心和受体一定的情况下，增加给体的供电子能力，可提高双光子吸收强度。
• The vibrations of ru - terminal ligands q - mode and intra - bridged ligand 6a mode as well as their combination in the mixed valence taube ion are studied by using density functional theory method under the borh - oppenheimer approximation . it is found that these three vibrations all are harmonic vibrations . and q - vibration causes the charges on ru1 and ru2 atoms to be asymmetrical distribution . the charge transfer between ru and terminal nh
  在borh - oppenheimer近似下，应用量子化学的密度泛函理论方法研究了混合价taube离子中金属与配体之间的振动q -振动模式桥配体内的振动6a振动模式以及这两种振动的组合。发现这三种振动模式都可以看成简谐振动。
• 3 . metal supported on ti02 ( 110 ) : calculation and simulation chapter 4 , the properties of k , cu supported on the tio2 ( 110 ) surface have been studied by means of density functional theory , bare clusters models and embedded cluster model to using to obtain dft data and construct interatomic potential
  3 .纳米二氧化钦负载金属体系的计算模拟研究我们对纳米金红石型tio :吸附k 、 cu金属原子进行了dft研究，并模拟了金属在纳米金红石型tio :表面的吸附行为，解释了纳米金属簇在金红石型tio :表面吸附的行为，预测了纳米金属团簇在表面生长的机理。