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In this thesis, the structures and properties of DMB were investigated by the density functional theory (DFT) methods. 借助量子化学中的密度泛函理论(DFT)方法,对2,2-二羟甲基丁醛的结构与性能进行了理论研究,探讨了其结构与性能之间的关系。
Using the density functional theory (DFT), the reaction mechanism of C4H7 with O2 was studied. 应用量子化学密度泛函理论(DFT)对丁烯自由基C4H7和O2的反应机理进行了研究。
The phase equilibrium and the surface tension for Yukawa fluid were studied by combining the EOS, the renormalization group (RG) theory and the density functional theory (DFT). 结合此状态方程; 重整化群理论(renormalizationgroup theory; RG)和密度泛函理论(density functional theory; DFT); 分别研究了 Yukawa 流体的相平衡和界面张力.
The geometric properties of C82 and Ce@C82, and the electronic properties of C82 ,Ce@C82 and[Ce@C82]- are studied using the density functional theory (DFT) in this paper. 本文采用基于第一性原理密度泛函理论方法对富勒烯C_(82)和内掺金属富勒烯CeC_(82)的几何结构;及C_(82)、CeC_(82)和[CeC_(82)]~-团簇的电子结构特性进行了分析。
The density functional theory B3LYP/LANL2DZ methods were performed on the lowest energy conformation of free calyx [4] pyrrole and the calyx [4] pyrrole-halide anion complexes. 摘要用密度泛函B3LYP/LANL2DZ方法对自由杯[4]吡咯的最低能量构象和卤素阴离子-杯[4]吡咯复合物进行了计算研究。
The Density Function Theory(DFT)method are employed to study the geometries of the cyanic acid and isocyanic acid on the base of B3LYP/6-31+G(d)in the paper. 本文主要采用密度泛函理论(DFT)方法,在B3LYP/6-31+G(d)基础上,通过优化氰酸、异氰酸的结构,分别得到的能量为-168。
Theoretical studies on a series of phenanthroline-bridging polyamine were carried out using the Density Functional Theory (DFT)at B3LYP/6-31G level to obtain optimized equilibrium structure. 运用密度泛函理论(DFT)在B3LYP/6-31G水平上,对4个邻菲罗林桥联多胺进行几何构型的全优化。
Computer simulation and the density functional theory (DFT) are used in this work to study the adsorption of simple molecules and their phase behaviors in cylindrical pores of MCM-41 and in single walled carbon nanotubes (SWNTs) arrays. 本文应用计算机模拟和密度泛函理论研究了简单流体分子在圆柱状孔MCM-41和单壁碳纳米管束(SWNTs)中的吸附及相行为。
Firstly, the molecular geometries and conformations are calculated using the density functional theory(DFT) at the B3LP/6-31G* level, and fully optimized 16 conformations have been obtained. 首先用密度泛函理论(DFT)方法，在B3LYP/3-21G~*水平下，全优化计算了硝化甘油的分子几何和构象，得到16种不同的稳定构型，计算了各稳定构型在不同温度下的标准热力学函数，讨论了各稳定构型之间在几何参数、稳定性和电荷分布上的差别和共同点。
The electronic structure of a (GaAs)1 (AlAs)1, (001) superlattice has been investigated by an ab initio self-consistenf approach-the linear muffin-tin orbital (LMTO) with the atomic sphere approximation (ASA) based on the density functional theory (DFT). 本文用密度泛函线性丸盒轨道原子球近似方法(DFT-LMTO-ASA)对(GaAs)_1(AlAs)_1(001)超晶格的电子结构进行了第一原理性计算。
The structures of [Fe(H2O)m(OH)n]x(m+n=4;x=3+,2+,1+,0,1-) have been optimized by the Density Functional Theory(DFT) method at the B3PW91/6-31G(d,p) level. The geometric parameters,charge distribution and total energies of the complexes have been analyzed. 在B3PW91/6-31G(d,p)计算水平上,对铁离子配合物[Fe(H2O)m(OH)n]x(m+n=4;x=3+,2+,1+,0,1-)的5种可能构型进行优化计算,分析比较了优化结果的几何构型、电荷布居以及能量。
In this thesis, our purpose is to study the electronic structure and optical properties of CaTiO3 and the ferroelectric origin of Rb2Cd2(SO4)3, with the help of the FLAPW method based on the density functional theory (DFT). 本文的目的就是利用基于密度泛函理论(DFT)的线性缀加平面波方法(LAPW)对属于钙钛矿的CaTiO3的电子结构和光学性质和Rb_2Cd_2(SO_4)_3铁电性的起源进行研究。
The geometric structures and the electronic properties of C_(60)(CF_3)_n(n=2, 4, 6, 10) are studied using the generalized gradient approximation (GGA) based on the density functional theory (DFT). 采用密度泛函理论中的广义梯度近似，探讨了富勒烯衍生物C_(60)(CF_3)_n(n=2、4、6、10)的几何结构和电子性质。
Geometric and electronic properties of C_(60)F_(24) with four types of symmetries (T_h, D_(2h), D_2 and D_(3d)) have been investigated using the density functional theory (DFT) at BLYP/dnp level. 本文通过密度泛函理论BLYP/dnp对C_(60)F_(24)的几何结构和电子性质进行了系统的研究。
Geometric and electronic properties of hydrofullerenes C60H6, metal-carbon encaged fullerene Sc2C2@C84 and C58Si2 have been studied using the density functional theory(DFT) at BLYP level with dnp basis sets. 本文通过密度泛涵理论blyp/dnp对C_(60)H_6、新型碳化钪内掺富勒烯Sc_2C_2C_(84)以及C_(58)Si_2的几何结构和电子结构进行了系统研究。
Theoretical Study on Reaction between O(lD) and CF2HC1By means of the density functional theory (DFT) and the Moller Plesset second-order correlation energy correction (MP2), the reaction between O(*D) and CF2HC1 is studied. O(~1D)与CF_2HCl反应的理论研究用量子化学密度泛函理论(DFT)和G3B3方法，对O(~1D)与CF_2HCl的反应进行了研究。
Within decade years ascribe to the increasing of computation level and method, the Density Functional Theory(DFT) has gone through a rapid development, and has been used to investigate the transition metal system. 由于计算水平和计算方法的不断提高,密度泛函理论(Density Functional Theory,DFT)发展迅猛,目前已广泛应用于过渡金属体系的理论研究。
In the present work,the density functional theory(DFT) is employed to study the mechanism of the asymmetrical annular-addition of methylenecyclopropanes(MCPs) with 1,3-dicarbonyl compound radicals. 用密度泛函方法(DFT)研究了亚甲基环丙烷与1,3-双羰基化合物自由基不对称环加成反应的机理。
The density functional theory(DFT/B3LYP) 密度泛函理论
Density Functional Theory, Cytosine, Tautomerism. 密度泛函理论;胞嘧啶;

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