Theoretical Study on the Long-lived Complexes for the Na＋I2 Collision System

For the Na I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail.     

Direct Observation of Non-covalent Complexes for Phosphorylated Flavonoid-protein Interaction by ESI

Diethyl flavon-7-yl phosphate was synthesized by modified Atheron-Todd reaction. The result of ESI shows that the phosphated flavonoids possess stronger binding affinities toward proteins such as myoglobin, insulin and lysozyme and are easier to form the non-covalent complexes with them.     

匹配问题实例空间和解空间结构

本文通过研究匹配问题的实例空间，匈牙利算法和解空间三者之间的关系，指出S实例空间的数目与问题复杂度之间的关系既不是充分也不是必要的，而如何对问题的解空间进行合理的分解才能是问题的关键。     

晶体微观结构的数值计算

晶体微观结构是晶体材料在特定物理条件下其多个能量极小平衔态在空间形成的某种微尺度的规则分布．几何非线性的连续介质力学理论可以用能量极小化原理来解释晶体微观结构的形成，并用Young测度来刻画平衡态各变体在空间的概率分布．定性的理解与定量地分析和计算晶体材料的微观结构对于发展和改进高级晶体功能材料，如形状记忆合金、铁电体、磁至伸缩材料等，有重要的意义．本文回顾了近年来晶体微观结构数值计算方面的最新进展．介绍了计算晶体微观结构的几种数值方法及有关的数值分析结果。     

具脉冲效应的时滞周期捕食与被捕食系统正周期解的存在性

本文研究一类具脉冲效应的时滞周期捕食与被捕食系统，利用重合度理论中的方法，获得该系统至少存在一个正周期解的充分条件。     

A Continuation Method of Parameter Inversion for Non-Equilibrium Convection-Dispersion Equation

Based on the homotopy mapping, a globally convergent method of parameter inversion for non-equilibrium convection-dispersion equations （CDEs） is developed. Moreover, in order to further improve the computational efficiency of the algorithm, a properly smooth function, which is derived from the sigmoid function, is employed to update the homotopy parameter during iteration. Numerical results show the feature of global convergence and high performance of this method. In addition, even the measurement quantities are heavily contaminated by noises, and a good solution can be found.     

非负矩阵与有向图的谱半径

本文给出非负矩阵的谱半径的上界、下界,由此给出有向图的谱半径的界.     

具有避难所的非自治竞争系统的持续生存和全局稳定性

考虑一个四缀块模型，其中一缀块里有三个竞争种群，另外三个分别是它们的避难所，并且种群能在竞争缀块和各自的避难所间相互扩散．在一定的条件下，我们给出了此模型的持续生存，周期性和全局稳定性．     

高维铁磁链系统与p—调和映射

研究了与ｐ－Ｌａｐｌａｃｅ算子对映的铁磁甸系统的Ｌａｎｄａｕ－Ｌｉｆｓｈｉｔｚ方程，证明了该方程的从ｍ（ｍ≥３）维紧流形Ｍ（不带边界）映射到Ｒ＾３中的单位球面Ｓ＾２上的整体弱解的存性；建立了ｐ调和映射理论与该方程的联系。     

逆（反）对策问题与“奇门遁甲”预测理论（术）

本文首先提出逆（反）对策这一新问题，给出了数学模型；探讨了“奇门遁甲”预测理论（术）中的数学问题；通过系统分析“专门遁甲”预测过程，可知它的预测过程隐含着一个特殊的逆（反）对策问题；最后指出逆（反）对策问题的广泛存在并给出案例分析．