Synthesis, Characterization, Properties, Electronic Structures and Theoretics Ab Initio Calculations on Polypyrrole Molecular Cluster Complex of a Novel Ge Series 新型锗系聚吡咯分子簇络合物的合成、表征及其电子结构的从头算研究
Construction of Tomato Molecular Genetic Map and QTL Analysis of Resistance of Gene Cluster ph-3 to Tomato Phytophthora infestans 番茄分子遗传图谱构建和晚疫病抗性基因簇ph-3的QTL分析
Parallel Computation Research about Molecular Dynamics Based on CPU-GPU Cluster 基于CPU-GPU集群的分子动力学并行计算研究
Photodissociation Dynamics Study of Butadiene Molecular and Ab Initio Study of Hydrogen-bond Cluster 丁二烯分子的光解动力学及氢键团簇的理论计算研究
Molecular dynamics simulation of helium cluster growth in titanium 金属钛中氦团簇生长行为的分子动力学研究
UHF and UMP_2 are employed to investigate the bonding mechanism of  ̄ 1 Σ ̄+ Ni-CO molecular cluster. 采用uhf及ump_2方法,对~1∑~+ni&co分子簇的成键机制进行了从头算研究。
The research on molecular evolution:ⅰ. studies on molecular evolution of cytochrome c with fuzzy cluster analysis 分子进化研究:Ⅰ.细胞色素C分子进化的模糊聚类分析法研究
Using the tight binding molecular dynamics model ( TBMD), Na cluster collision processes have been studied at the different initial conditions. 利用紧束缚模型,通过对不同初始条件下的碱金属团簇的碰撞研究,得到形成大分子团簇的可能性。
The molecular nature of POMs and conjugated organic molecules offers the opportunity to generate covalently bonded molecular hybrids where the interplay between cluster d electrons and organic delocalized π-electrons can be explored at the molecular level. 多金属氧酸盐分子再加上有机共轭分子,提供了组装共价连接的分子杂化材料的可能性,因为多金属氧酸盐的d电子和有机化合物的π电子可以在分子水平上相互作用。
This evolution shows a size effect of the subunits on the structure and the bond for the molecular cluster anions. 从键的整体演化过程可以看出,子体系的尺寸效应对这类团簇负离子的结构和成键有很大影响。
The Topological Molecular Lattic over~ EI Algebra and Its Application to Cluster Analysis ~EI代数上的拓扑分子格及其在聚类分析中的应用
Density Functional Theoretical Study of Water Molecular Adsorption on the Surface of MoO_3 with the Cluster Model 水分子在MoO3原子簇模型表面吸附的密度泛函研究
Rotatable Crossed Molecular Beam Machine and Its Application in Cluster Dynamics Studies 束源转动的交叉分子束装置及其在分子簇动力学研究中的应用
In this paper, parallel implementing of the molecular dynamics algorithm in cluster has been discussed. 讨论了分子动力学算法在集群系统中的并行实现问题。
The research contributes to the study of the molecular structure characteristic of ethanol-water cluster. 该研究结果能为乙醇水分子的团簇结构研究提供参考。
This thesis reports a study on the collision dynamics of Na clusters by means of distance dependent tight-binding molecular dynamics ( DDTB-MD). Cluster is a new form of material state that is between atoms and massive material. 本论文报导利用距离相关的紧束缚分子动力学模型(distancedependenttight-bindingmoleculardynamics,简称DDTB&MD)进行的钠原子团簇碰撞动力学研究。
The equation of the molecular orientational distribution function was obtained by two-particle cluster approximation and solved by an iterative method. 在二粒子集团近似下导出了分子取向分布函数所满足的方程,并用迭代方法求解。
A DNA molecular dendrogram based on UPGMA cluster analysis showed that the 10 species of palms can be divided into 2 main groups. 利用UPGMA法对10种棕榈科植物聚类分析,得其DNA的分子分类系统图。
The gas phase reaction of the singly positive charged aluminum ion with ethanethiol molecule clusters was investigated by the laser ablation molecular beam method. The cluster ions composed of Al+ and 1~ 6 ethanethiol molecules are produced. 利用激光溅射-分子束的方法研究了Al+和乙硫醇的气相化学反应,结果观察到了Al+与1~6个乙硫醇分子形成的团簇离子。
According to the data of RAPD and ISSR molecular markers of the leaf samples, UPGMA cluster was made at population level and individual level. 分别依据古银杏叶片样品的RAPD和ISSR标记数据,进行了群体和单株聚类分析。
Parallel molecular dynamics research in the cluster of rs/ 6000 RS/6000机群系统中分子动力学并行算法的研究
Molecular Model Design and Quantum Chemistry Calculation of Cluster N_8 原子团簇N8的分子模型设计与量子化学计算
Molecular Dynamics Simulation in Ionized Cluster Beam s Deposition 离化团束沉积中的分子动力学模拟
The result discovered that, regarding this kind of large molecular cluster of structure optimization, we can very effectively find the local energy minimum by classical molecular dynamics. 结果表明,对于这种大的分子团簇的结构优化,经典分子动力学能很有效地找到体系局部势能极小值。
We analyzed the evolution behaviors of defect structures and void interfaces via molecular dynamics post-processing methods of bond-pair analysis, cluster identification, surface construction. 使用键对分析技术、团簇分析和界面构造技术等分子动力学后处理方法分析了缺陷结构和空洞界面的演化规律。