查询词典 quantum chemistry

The spectral theory of graph is not only an important area in graph theory but also an active topic. There are extensive applications in the fields of quantum chemistry, physics, computer science, communication network and information science.

近半个世纪以来，谱图论形成发展成为图论研究的重要领域之一，也是一个非常活跃的研究方向，它在量子化、物理、计算机科学、通信网络及信息科学中均有广泛的应用。

Therefore, quantum chemistry associated with surface analytical techniques is used to investigate the key surface reactions involved in the growth and functionalization of group-IV semiconductor surfaces.

我们的计算从理论上预测了有机小分子催化反应的机理和可能的反应路线，对于丙烯醇在Si(100)-2×1上表面上的计算表明O—H解离反应是表面选择性的反应通道。

The above results were interpreted by the calucation of CNDO/2 method of quantum chemistry. The effection of a collector-accelerating-agent mixed with a just main-collector was better than that of two collectors mixed. The structure of collector-accelerating-agent is described:① a carbonic chain or ring compound with a polar-radical,② a larger positive electric centre in this polar-radical〓 was the compound with many coordination atomics.

量子化学CNDO/2方法计算验证了上述结果，并且得到如下结论：选择有效的捕收促进剂与适当捕收剂混用，比用两种捕收剂混用更有效；并总结出捕收促进剂的结构特点为：①带一个极性基团，有足够疏水性的碳链、环化合物；②极性基因中有一个较大的正电荷中心；③极性基因中最好有多个能参与配位的极性原子。

The applications of the energy bond theory and quantum chemistry approach have been limited to simple and small compound systems.

无论是能带理论还是量子化学手段，对实际材料的研究都局限于小的简单体系。

Theoretically, the method of quantum chemistry calculation was used to demonstrate the feasibility and rationality of molecular modification for CGA.

同时，在理论上，采用量子化学计算的方法论证了该分子修饰的可行性和合理性。

The suitable synthesis conditions of those new products have been studied. The structures of them are affirmed by IR spectroscopy, 1~H NMR,(13)~C NMR and Elemental Analysis;the configurations of them are also analyzed by theoretical calculation of quantum chemistry. Influences of the length of hydrophobic group, the degree of substitution on the solubility, surface activity, emulsifying property, foam property, hygroscopicity and humidity-retaining ability, compatibleness of those new products have been studied in detail.

探讨了各反应产物的适宜合成条件，并利用红外吸收光谱、1~H、(13~C核磁共振、元素分析等仪器分析手段和量子化学从头算STO-3G对所得产物的结构进行了表征；同时较详细地研究了疏水基碳链长度、反应取代度对合成产物的溶解性、表面活性、乳化性、泡沫性、吸湿保湿性和配伍性等物化性质和应用性能的影响规律。

Essential amino acid residues in diphtheria toxin catalytic domain were determined by quantum chemistry calculation and the enzymatic activities of mutant in the active-site were tested in order to provide high effective cytotoxin for target anticancer drugs.

通过量子化学计算确定白喉毒素分子催化区活性中心的关键氨基酸残基，评价其取代后的酶活性的改变，为导向性抗癌药物研究提供高效杀伤细胞工具。

In this study, the octahedron(111), cube(100) and dodecahedron(110) surfaces of diamond have been investigated by quantum chemistry calculations.

对比数据可以知道，在金刚石八面体{111}面上单原子能量最大，原子间所形成的共价键键能最强，所以在该面上物理化学性质最为稳定。

In this thesis, based on the quantum chemistry calculation, applied elastic scattering Green's function method, different gold-molecule-gold systems are investigated.

本文在量子化学计算的基础上，利用弹性散射格林函数的理论方法，对由金属-分子-金属构成的分子体系进行了计算。

As the spectra of graphs have quite a few applicationsin quantum chemistry,electrical network theory and oscillation theory,particularly since the moment when the fact was discovered that the well-knownHückel molecular orbital theoryis fully equivalent to spectral graphtheory,it draws many attentions.

由于图的谱在量子化学、电网络与振动理论中有着诸多的应用，特别是著名的Hückel分子轨道理论与图谱理论完全等价这一事实被揭示之后，图谱理论受到了广泛的关注。

Neither the killing of Mr Zarqawi nor any breakthrough on the political front will stop the insurgency and the fratricidal murders in their tracks.

在对危险的南部地区访问时，他斥责什叶派民兵领导人对中央集权的挑衅行为。

In fact,I've got him on the satellite mobile right now.

实际上 我们已接通卫星可视电话了