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Computational investigation for HIO3 isomers by density function theory[J]. 引用该论文刘颖;刘文清;李海洋;程爽.
Density Functional Theory, Cytosine, Tautomerism. 密度泛函理论;胞嘧啶;
The reaction mechanism of BrO with CH3SH has been investigated by density function theory (DFT) and electronic density topological analysis method. 利用密度泛函和电子密度拓扑分析方法对BrO与CH3SH反应的微观机理进行了理论研究.
Epoxidation mechanism of (1, 3)-butadiene over silver surface was studied by dipped adcluster model (DAM) combined with B3LYP density function theory. 摘要采用B3LYP密度泛函方法和DAM模型对(1,3)-丁二烯环氧化机理进行了研究。
Tell me more about how CASTEP uses density functional theory. 关于CASTEP怎么使用密度告诉我更多功能的理论。
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。
Electronic structure, chemical bond and net charges of Ca_3Co_4O_9 system are studied by density function theory and discrete variation method (DFT-DVM). Ca_3Co_4O_9体系的计算是采用离散变分法对其电子结构、化学键和电荷分布等进行计算。
In this paper, using the first principles method which base on density function theory(DFT), we calculated the structures and electronic properties of ground states of (CdSe)_n and (HgTe)_n(n=1~7) clusters with the generalized gradient approximation(GGA). 本文采用基于密度泛函理论的第一性原理方法,在GGA 下,计算了团簇(CdSe)_n 和(HgTe)_n n=1 到7 的基态几何结构、态密度、结合能及能隙等。
The geometries on M(C2H2)+(M=Sc,Ti,V) complexes were completely optimized by using density function theory(DFT)B3LYP/6-311+G(3d,2p) calculations. The normal vibration analysis on M(C2H2)+has been computationally investigated with the same method. 采用密度泛函(DFT)计算方法,在UB3LYP/6-311+G(3d,2p)水平上优化了过渡金属正离子乙炔络合物M(C2H2)+(M=Sc,Ti,V)不同自旋态的稳定几何构型,并对此络合物体系的全部振动频率进行了计算和全面分析。
Abstract: The geometry structures, net charge, frequency and combination energy of alkylamine chloride ionic liquids were calculated successfully by density function theory （DFT）. 文章摘要: 采用密度泛函方法计算了氯化烷基季铵盐离子液体中阴阳离子的几何构型、净电荷、振动频率和结合能等。
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。
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。
The adduction reactions of OH radical with cytosine have been studied by using density functional theory(DFT). 采用密度泛函方法研究了.;OH自由基与腺嘌呤的5个加合反应
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 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。
CASTEP is a software package which uses density functional theory to provide a good atomic-level description of all manner of materials and molecules. CASTEP是使用密度的一个软件包裹提供对各种各样的材料和分子的好原子水平的描述的功能的理论。
Density functional theory (DFT) B3LYP calculations were performed on end-on linear and bent FeN_2 structures using 6-311+G(d) basis sets. 用杂化密度泛函B3LYP方法在6-311+G(d)基组水平上研究了Fe原子与N_2分子相互作用的单端位构型的直线形和弯曲形两种结构的平衡几何结构、电子结构、轨道布局及红外光谱等性质.
The ground state structure and vibrational frequencies of H8TPyP6+ were calculated using density functional theory (DFT) at the B3LYP/6-31G* level. 采用密度泛函理论(DFT)方法在B3LYP/6-31G*水平上优化H8TPyP6-的基态几何结构并计算了振动光谱。
We calculated Raman intensities of pyridine and water adsorbed on rough silver electrodes respectively by using density functional theory approach. 本文利用密度泛函方法计算了吡啶和水分子分别吸附于粗糙银电极表面的拉曼光谱强度。
Geometries of the newly synthesized seven-membered-ring thionosulfites have been optimized by density functional theory (DFT). 摘要应用密度泛函方法对新合成的苯并七元环硫代亚硫酸酯分子的平衡几何构型进行了优化。