硝基麝香香气化合物结构与香气性能关系的量子化学研究

ＡＭ１法计算结果表明，４个麝香香气合物的晶体结构与其最稳定结构符合得相当好。以稳定结构为基础研究总结其典型结构特征，用麝香香气分子共平面模型对其香气性能作了合理解释。     

MULTI-SCALE NUMERICAL MODEL FOR SIMULATING CONCRETE MATERIAL BASED ON FRACTAL THEORY

A new multi-scale numerical model is presented using the fractal theory and adopting FEM to simulate the failure of concrete.The relation between the fractal box dimension in large scale and the damage to concrete in small scale is deduced.And the evolutionary process of elastic modulus and strength in small scale is given.Consequently,the multi-scale numerical model is proposed to describe the constitutive relation of concrete between small scale and large scale.A two-dimensional static analysis of a concrete block is performed by using this model and the calculation result is discussed.The propagation of cracks of the concrete block is also studied.     

A finite strain contact model for mixed lubricated surfaces in forming processes

For an accurate simulation of forming processes, it is of paramount importance to model the different lubrication regimes that can develop at the contact interface. These might vary from zone to zone of the forming piece, and from one regime to another, resulting in forces of different nature and magnitude. In these cases, the use of the classical Coulomb friction law will be clearly not sufficient to capture, in a suitable manner, the variety of forces applied on the forming piece.     

中外零售商中国市场互动关系的演化博弈分析——以大商与沃尔玛为例

在经济全球化大背景下,中外零售企业长期共存、共同发展的局面将会是中国零售市场的现实状况.对中外零售商的互动博弈进行深入剖析,将有助于更好地把握中外零售商的竞争态势,制定促进本土零售商持续发展的合理战略.基于演化博弈论构建模型,并以大商集团和沃尔玛为例,尝试性地对中外零售商之间的互动关系进行了分析,从而得出结论:中外零售商之间存在着较为复杂的互动关系,双方是合作还是竞争取决于市场环境、合作成本、合作收益以及各自的发展战略等多方面因素.     

一种新的拓扑指数用于手性化合物的构效关系研究

为了研究羟酸类和氨基酸类手性化合物的构效关系,本实验引进了手性乘积算法:P＝(1-b/a)(1-c/b)(1-a/c)(1-a/d),其中a、b、c和d分别为与分子中手性中心碳原子4个不同连接片断手性eAm指数和分子连接性指数mx的计算值,并考察了所得参数与羟酸类和氨基酸类化合物手性薄层色谱保留指数的相关性.为了评定所得预测模型的稳定性,文中运用了交叉验证法.结果表明,由人工神经网络方法(BP法)所得数学模型比较稳定,且明显优于多元回归分析结果.     

QSAR studies on estrogen receptor binding affinity of 2-phenylindoles using first-order valence molecular connectivity

The estrogen receptor binding affinity of 2-phenylindoles is found to be significantly correlated with Kier’s first-order valence molecular connectivity index. The correlation equations obtained provide a much simple rationale to design more potent compounds and help in predicting the potency of new compounds.     

Recent advances in photofunctional polymorphs of molecular materials

Crystalline polymorph is an intriguing phenomenon that the presence of multiple packing and aggregate architectures of the same molecular system.In this review,we focus on the recent progress in various feasible methods of molecule-based crystalline polymorphism growth,their adjustable photofunctional properties and multifunctional applications,which will help to illustrate the structure-property relationship.     

应用Markov链方法分析销售策略

本简单地分析了销售的过程，利用认知心理得到的销售状态指标和Markov链在Pfeifer工作的基础上建立的客户关系模型，对几种不同的销售策略进行了比较。分析结果表明，在与客户关系不好的情况下．采用先改善与客户的关系、后实施销售活动效果比直接销售好些。