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- 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.
- 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。
- The relations among composition, structure, chemical bond and property of composites of TiC/Al2O3 ceramic and doped series are studied by using density function and discrete variation method (DFT-DVM). 用离散变分密度泛函方法研究了TiC/ Al2O3与掺杂系列复合陶瓷材料,讨论了材料组成、结构、化学键与性能等之间的关系。
- The relations between electronic structure,chemical bond and thermoelectric property of misfit layered cobaltite of Ca_3Co_(4)O_9 and La-doped series are studied using density function and discrete variation method (DFT-DVM). 用离散变分密度泛函方法(DFT DVM)计算了失配层钴酸盐Ca3Co4O9及其掺La系列,讨论了电子结构、化学键等与热电性能之间的关系。
- The electronic structure of the bcc Fe (001)edge dislocation core is investigated using the first principles discrete variational method(DVM). 本文用密度泛函理论框架下的离散变分方法 (DVM)研究了bccFe[10 0 ](0 0 1)刃型位错体系的电子结构 ,给出了结合能、原子间相互作用能以及电荷转移信息。
- The chemisorption of Ce, Sm and Yb on Si(lll) surface are studied by calculation with local density formalism (LDF) and discrete variational method (DVM). 本文对几种稀土元素(铈、钐、镱)在硅表面的化学吸附进行了理论计算。
- The Momentum Profiles of Several Atoms Calculated by Discrete Variation Method 用离散变分方法计算几种原子的电子动量谱
- The electronic structure of a Lindqvist type [Mo 7O 24 ] 6 anion with 5 different types of counterion(K +?Na +?NH 4 +? + and [NH 3Pr i] +) was calculated by using the Discrete Variational Method coupled with Density Functional Theory (DFT DVM). L indqvist型 [Mo7O2 4 ]6 - 是一类具有抗肿瘤活性的多酸药物。 运用密度泛涵理论中的离散变分方法(DFT- DVM)对一系列具有不同平衡离子的 [Mo7O2 4 ]6 -的电子结构进行了计算。
- The electronic structure of the Anderson flat type [H x PtMo 6O 24 ] (8- x )- ( x =3.5?4.5 and 6) anion was calculated by using the Discrete Variational Method together with Density Functional Theory (DFT-DVM). 运用密度泛涵理论中的离散变分方法 (DFT -DVM)对不同质子化程度的 [HxPtMo6O2 4]( 8-x) -(x =3.;5、4
- discrete variation method 离散变分方法
- discrete variational method 离散变分法
- LiFePO_4 doped by M atoms (M=Mn, Fe, Co and Ni) are studied by densityfunction and discrete variation (DFT-DVM) method. The correlation among composition, electronic structure, chemical bond and property has also been studied. 另外,本文还用离散变分密度泛函(DFT-DVM)方法计算了在LiFePO_4中掺杂M原子(M=Mn,Co和Ni),讨论了组成,电子结构,化学键等与性能之间的关系。
- LiMPO4 (M=Mn, Fe, Co and Ni) and FePO4 are studied by density function and discrete variation (DFT-DVM) method. The correlation among composition, electronic structure, chemical bond and property has been studied. 用离散变分密度泛函(DFT-DVM)方法计算了LiMPO4(M=Mn;Fe;Co和Ni)和FePO4;讨论了组成;电子结构;化学键等与性能之间的关系.
- LiMPO_4 (M=Mn, Fe, Co and Ni) and FePO_4 are studied by density function and discrete variation (DFT-DVM) method. The correlation among composition, electronic structure, chemical bond and property have been studied. 用离散变分密度泛函(DFT DVM)方法计算了LiMPO4(M=Mn、Fe、Co、Ni)和FePO4,讨论了组成、电子结构、化学键等与性能之间的关系。
- UMPO_4 (M=Mn, Fe, Co and Ni) and FePO_4 are studied by density function and discrete variation (DFT-DVM) method. The correlation among composition, electronic structure, chemical bond and property has been studied. 本文用离散变分密度泛函(DFT-DVM)方法计算了LiMPO_4(M=Mn,Fe,Co和Ni)和FePO_4,讨论了组成,电子结构,化学键等与性能之间的关系。
- Successful use of the variation method depends on our ability to make shrewd choice of the trial function. 成功地应用变分法取决于对尝试函数作精明选择的能力。
- The cluster variation method(CVM)has been used widely in the research of or-der-disorder transformation. 原子集团变分法广泛地应用于有序-无序相变的研究。
- An universal dynamic equation for unrestrained body has been derived in the form of tensor by using variation method. 用张量形式通过变分原理导出了无约束物体的动力学普适方程。
- A restricted variation method is used to extrapolate a better nonrelativistic energy.The relativistic corrections and mass polarization are included. 运用截断变分方法进一步饱和函数空间得到能量的改进量,并考虑相对论修正、质量极化效应等获得了相对论能量计算值。
- Electronic structures of (TATB)n(n = 1-4) and the interactions among TATB molecules are studied by density function and discrete variational (DFT-DVM) method. 用离散变分密度泛函方法(DFT-DVM)研究了(TATB)n,n=1-4的电子结构,讨论了TATB分子之间的相互用。