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- Density Functional Theory, Cytosine, Tautomerism. 密度泛函理论;胞嘧啶;
- 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。
- 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.
- 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。
- Abstract: Quantum chemistry of phenoxy acetic acids depressants was studied at B3LYP/6-31G* level by density functional theory(DFT). 摘 要: 运用密度泛函理论(DFT) B3LYP方法, 取6-31G*基组, 对苯氧乙酸类浮选抑制剂分子进行了量子化学计算。
- 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 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.
- In this paper, highly symmetric arsenic cage clusters Asn(n=4,8,12,16,20,28,32,36,40) have been investigated by density functional theory (DFT) and ab initio methods. 采用密度泛函理论和从头算方法对笼状的砷原子团簇As_n(n=4,8,12,16,20,28,32,36,40)进行了研究。
- Adsorption of acrylonitrile(AN) on different sites of Cu(111) surface was studied by using model copper cluster Cu16 with density functional theory (DFT). 利用密度泛函方法对丙烯腈在Cu(111)面上不同吸附位的吸附状态进行了理论研究.
- 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 local electronic structure and magnetic properties of diluted magnetic semiconductor (Ga,Cr)N have been studied by using DVM based on density functional theory. 我们首先运用原子团模型研究了稀磁半导体GaN掺Cr((Ga,Cr)N)的局域电子结构和磁性。