泛函理论,Functional theory
1)Functional theory泛函理论
1.Optimal control of heavy oil consumption in heat preservation phase of copper refining rotary anode furnace based on functional theory;基于泛函理论下铜精炼阳极炉保温过程重油消耗最优控制
英文短句/例句
1.Studies on the Bounds to Density Functionals for Molecules in Density Functional Theory;密度泛函理论中分子体系的界限研究
2.Density Functional Theory Study of the NiMg_n、ZrB_n Clusters;NiMg_n、ZrB_n团簇的密度泛函理论研究
3.Investigation of NiSi_n and Y_nAl Clusters Based on Density Functional Theory;基于密度泛函理论研究NiSi_n和Y_nAl团簇
4.Investigation of FeB_N(N=1-10) Clusters by Using Density Functional Theory;密度泛函理论研究FeB_N（N=1-10）团簇
5.A Theoretical Study of Tautomeric Reaction of (CN)_2 with Density Functional Theory;(CN)_2异构化反应的密度泛函理论研究
6.Density Functional Theory Study on TiO_2(110) Surface RelaxationTiO_2(110)表面弛豫的密度泛函理论研究
7.The heat capacity of new refrigerant by the Density Functional Theory新型制冷剂热容的密度泛函理论研究
8.A study on La(Ⅲ) doped anatase titanium dioxide by density function theoryLa(Ⅲ)掺杂TiO_2密度泛函理论的研究
9.Density Functional Theory Study on Energy Band and Density of States of ZnOZnO能带及态密度的密度泛函理论研究
10.Density Functional Theory of Tier-Like Structure of Mg_mB_n ClustersMg_mB_n团簇层状结构的密度泛函理论研究
11.Study on the Isomerization Mechanism of ONOOH by DFT过亚硝酸异构化反应机理的密度泛函理论研究
12.The Priority of Solving Multi-atom Molecule with Density Function Theory;利用密度泛函理论处理多原子分子问题的优势
13.Reaction Mechanism of Molybdoenzymes Nitrate Reductase:Insight from Density Functional Calculations硝酸根还原酶反应机理的密度泛函理论研究
14.Density Functional Theory Study on the Mechanism for Enhanced Activity of Pd_xNi/C CatalystsPd_xNi/C催化剂增强机理的密度泛函理论研究
15.Theoritical Studies on the Pyrolysis Mechanism of Pyridazine哒嗪裂解反应机理的密度泛函理论研究
16.A DFT Study of Structure and Molecular Spectra of Chloromethanes氯代甲烷结构和光谱性质的密度泛函理论研究
17.DFT Study of Nucleophilic Substitution at Sulfur硫原子上亲核取代反应的密度泛函理论研究
18.Periodic DFT Study on 1,1-diamino Dinitroethylene Crystal1,1-二氨基二硝基乙烯晶体的密度泛函理论研究
相关短句/例句
density functional theory密度泛函理论
1.Adensity functional theory investigation of the electronic structure and ferroelectric phase transition of BaTiO_3 and PbTiO_3;钛酸铅及钛酸钡的电子结构和铁电相变的密度泛函理论研究
2.Adensity functional theory study of CO chemisorption on Pt (111);CO在贵金属Pt(111)表面吸附的密度泛函理论研究
3.Theoretical study of vibrational spectra of aliphatic polyamide bydensity functional theory;脂肪族聚酰胺振动光谱的密度泛函理论研究
3)DFT密度泛函理论
1.ADFT study on potential high-energy compounds:H_2N_5MN_5H_2(M=Be,Mg,Ca,Zn,and Cd);高能密度材料H_2N_5MN_5H_2(M=Be,Mg,Ca,Zn,和Cd)的密度泛函理论研究
2.ADFT Study on the Adsorption and Dissociation of Cl_2 on CuCl(111) Surface;周期性密度泛函理论研究氯气在CuCl(111)表面上的吸附与解离
3.ADFT Study on the Adsorption of NO on CuCr_2O_4(100) Surface;密度泛函理论研究NO在CuCr_2O_4(100)表面的吸附
4)density functional theory(DFT)密度泛函理论(DFT)
1.20 molecules of mercaptans were structural optimized and calculated by using density functional theory(DFT) at the B3LYP/6-31+G(d) level of theory.应用密度泛函理论(DFT),在B3LYP/6-31+G(d)水平上对20硫醇的分子结构进行几何优化和量化计算。
2.The method of B3LYP/ 6-31G* in density functional theory(DFT) was used to optimize the geometrical configuration and study the vibrational frequency of GaNm(m=2～7) and Ga2Nm(m=3～6) neutral and ion clusters.用密度泛函理论(DFT)中的B3LYP方法,在6-31G*基组上对GaNm(m=2~7)和Ga2Nm(m=3~6)中性和阴阳离子团簇的几何结构和振动光谱进行了系统的研究。
3.1 studies the electronic structure of tetragonal HfO2 with the plane-wave ultrasoft pseudopotential technique based on the density functional theory(DFT).文章采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了四方晶相HfO2的电子结构。
5)Density Functional Theory (DFT)密度泛函理论(DFT)
6)density functional theory(DFT)密度泛函理论
1.Using the density functional theory(DFT),the reaction mechanism for the HNO+OH reaction was studied.用密度泛函理论研究了HNO+OH反应机理。
2.Molecular orbital calculations were performed at the density functional theory(DFT) B3LYP/6-31+G(d) level to investigate the conformations and properties of 3,4-dinitrofurazanfuroxan(DNTF).运用密度泛函理论(DFT)B 3LYP/6-31+G(d)方法对3,4-二硝基呋咱基氧化呋咱进行了结构优化,得到其稳定构型。
3.By using the density functional theory(DFT),molecular mechanism((MM)) and pattern recognition methods,the structure-activity relationship of 34 novel 1,3,5-triazine derivatives were studied.用量子化学密度泛函理论(DFT)、分子力学(MM)及模式识别方法,对34个新型均三氮苯类衍生物进行了结构活性关系研究。
延伸阅读
密度泛函理论分子式：CAS号：性质： 主要是确定体系的泛函F（ρ）与电子密度函数ρ（r）之间的明显而简单的关系的理论。适合于任何电子数和外场V（r）的普适泛函F（ρ）=ψ|T+U|ψ，其中T为电子动能，U为静电相互作用能。原则上给定满足N表示和V表示条件的密度ρ之后可以找到它所对应的V=V（ρ），而得到哈密顿量H，再解薛定谔方程确定基态ψ，最后求平均值而到泛函F（ρ）的值。一旦建立了F（ρ）和ρ的明显关系，确定体系基态能量和密度的工作就变得非常简单。
