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- We have calculated the electronic structures and spectra of Ni tetraphenylporphyrin using an INDO/CI method. 本文用INDO/CI方法计算了中位取代四苯基镍卟啉的电子结构与光谱。
- AB INITIO STUDIES ON THE ELECTRONIC STRUCTURES OF METALLOCARBOHEDRENE Hf 8C 12 CLUSTER ? Hf_8C_(12)金属碳多面体电子结构的从头计算研究
- 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.
- The electronic structures of 20 of oxa , aza , thia macrocyclic compounds with side substitute of halogen and trihalomethyl have been calculated by use of AM1. 用AM1方法计算了20个卤素及三卤甲基侧取代氧、氮、硫杂大环化合物的电子结构。
- The electronic structures of 20 nitrogen, sulfur heterocrown ether compounds with side substitute of halogen and trihalomethyl have been calculated by means of AM1. 用AM1方法计算了20个卤素及三卤甲基侧取代氮、硫杂冠化合物分子的电子结构。
- In chapter 5, the electronic structures of chlorosulfonyl pseudohalide ClSO2X (X = Cl, NCO, N3) are studied by PES experiment combined with the OVGF calculation. 第五章中,采用紫外光电子能谱手段结合理论计算研究了系列拟卤素化合物ClSO2X (X = Cl, NCO, N3)的PES谱和电子结构。
- German-born Canadian physicist. He won a1971 Nobel Prize for chemistry for his contributions to the understanding of the electronic structure and geometry of molecules. 赫尔茨伯格,格哈得生于1904德裔加拿大物理学家。他因理解分子的电子构造与几何形状而做出的贡献而获1971年诺贝尔化学奖
- On the basis of INDO/CI method,the electronic structures and spectra of B32 and its endohedral complexes were studied,and compared with its conjugated polyhedron of C60and its endohedral complexes. 在INDO/CI方法的基础上,预测B32及其包心化合物的电子结构与光谱,并与其共轭多面体C60及其包心化合物进行了对比。
- The electronic structure of the nitro derivatives of benzenes and amino-benzenes have been calculated by CNDO/2 and HMO methods in quantum chemistry. 运用量子化学中CNDO/2和HMO方法,计算了苯和苯胺硝基衍生物炸药的电子结构。
- The results shows that the change of Titanium atomic location can influence the electronic structure of BTO greatly. Ti的位置变化导致晶格畸变,使电子结构发生变化;
- The electronic structure of Pd-Y-Si glass has been investigated by ESCA andquantum chemical calculation. 用光电子能谱及量子化学计算研究了Pd-Y-Si非晶态合金的电子结构。
- The electronic structure of a quaternary alloy has been investigated using EHT band calculation method. 用紧束缚能带计算方法(EHT)研究了标题多元合金的能带及电子结构。
- Out of the electronic tube has come one particularly tough little war baby. 从电子管中产生出一门格外强劲而短暂的战时工业。
- Theoretical investigations were performed to explore the electronic structure and optical properties of fluorescein using ZINDO, ab initio and DFT methods. 摘要用ZINDO、从头算和密度泛函理论方法研究荧光素及其衍生物的电子结构和光谱性质。
- 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。
- Aokemei improved the electronic structure of the modules, separating ventilating from heating, meanwhile improving the safety factor of the product. 奥柯美在技术上改善电气结构,使换气和取暖模块自由布置,自在使用,同时也增加了产品的安全系数。
- The electronic structure of CdSe, CdTe and SnSe are studied using the first-principle sca-(?) ar-relativistic LMTO-ASA method in the local-density approximation. 本文在局域密度近似下利用从第一原理出发的标量相对论(scalar-relativistic)自洽LMTO-ASA方法,计算了CdSe,CdTe和SnSe的能带结构。
- The electronic structure, UV-visible spectrum, nonlinear third-order optical susceptibility and its dispersion of zinc phthalocyanine(ZnPc)were studied by using INDO/SDCI method. 用INDO/SDCI方法研究了酞菁锌的电子结构、紫外-可见光谱、三阶非线性光学系数及其色散效应。
- The body or plate to which the electrons are attracted is called the anode. 电子被吸引到其上面去的物体或薄板称为阳极。
- Coordination Chemistry: Characterization of the electronic structure and the bonding characteristic of nonplanar metalloporphyrins in different oxidation and spin states. 配位化学:探讨非平面金属在各种不同氧化态和自旋态之电子结构和键结特性。