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Density Functional Theory, Cytosine, Tautomerism. 密度泛函理论;胞嘧啶;
The strain energy density function equals the Helmholtz. 应变能密度函数等于亥姆霍兹函数。
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。
Added peripherals and higher density functions (approx. 增加的外设和更高密度的功能(近似)
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。
A new density functional approach for calculations of large systems is presented. 提出一种新的对大体系进行分区密度泛函计算的方法。
A theoretical method was proposed to extend a bridge density functional approximation (BDFA) for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones (LJ) fluid. 摘要为了将非匀一硬球流体的桥密度泛函近似扩展到非匀一非硬球流体，提出了一个理论方案。
Electronic structure and bonding model of TATB are studied by density function and discrete varia-tional (DFT-DVM) method. 用离散变分密度泛函方法(DFT-DVM)研究了TATB分子的电子结构和成键图像。
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。
The electronic structures of Ca_3Co_2O_6 and Ni-doped ones are calculated using density functional and discrete variation method(DFT-DVM). 用离散变分密度泛函方法(DFT DVM)计算了钴酸盐Ca3Co2O6及其掺镍体系;讨论了电子结构;化学键等与热电性能之间的关系.
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。
The constraint condition for the strain energy density function of incompressible hyperelasticity is proposed. 通过对各种有限元方法的分析比较，适当修改了已有的应变能密度函数的形式使之更适合数值计算。
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。
The jointed density function of two angles is developed for recognition of polyhedral objects. 利用投影角度的联合概率函数可识别多面体。

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