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- The aim of the project was to produce a code which would not only perform density functional calculations quickly and reliably, but which would be easy to maintain and to extend. 工程的目的是生产哪个的代码将不仅执行密度功能的计算快速并且可靠地,但是它将是容易的维持并且延长。
- B3LYP Density functional calculations B3LYP方法
- Keywords Density function calculation method;Diaryl maleic anhydrides;Photochromism; 关键词密度泛函方法;二芳基马来酸酐;光致变色;
- density functional calculation 密度泛函
- 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。
- High Accurate Computational Method and Program for Approximate Relativistic and Non-relativistic Density Functional Calculations 近似相对论与非相对论密度泛函理论高精度计算方法和程序
- 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。
- A Scheme for Jointed Two Component-scalar Relativistic Density Functional Calculations of Systems Containing Heavy Elements 对含重元素体系的接合二分量-标量相对论密度泛函计算方法
- The adsorption of nitrogen oxides on ion exchanged mordenite was investigated by quantum chemical calculation based on density functional theory methods. 选择2T簇模型代表丝光沸石结构,采用密度泛函理论研究氮氧化物在离子交换丝光沸石中的吸附。
- Keywords Density functional calculations;ZORA method;Systems containing heavy elements;Spin-orbit coupling interaction;BDF program package; 密度泛函计算;ZORA方法;含重元素体系;旋轨耦合作用;BDF程序包;
- In this work,a full optimal calculation on the molecular geometry and electronic structure of C24H30O8 has been performed using density functional theory(DFT) methods at B3LYP/6-31G* level. 采用密度泛函理论(DFT)方法,在B3LYP/6-31G*水平下全优化得到了该化合物的分子几何构型和电子结构;
- 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 calculations DFT(密度泛函理论)
- Added peripherals and higher density functions (approx. 增加的外设和更高密度的功能(近似)
- 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。
- In this paper a function calculation method of preloaded bending moment distribution for leaves of spring is des... 本文介绍了一种用于板簧簧片预加弯矩分配计算的函数计算法,并给出了计算实例。