解约束优化问题的QP-free可行域方法

本文利用一个新的分片线性NCP函数提出一个新的可行的QP-free方法解非线性不等式约束优化问题.不同于其他的QP-free方法,这个方法只考虑在工作集中的约束函数,工作集是积极集的一个估计,因此子问题的维数不是满秩的.这个方法可行的并且不需假定严格互补条件、聚点的孤立性得到算法的全局收敛性,并且积极约束函数的梯度不要求线性独立的,其中由拟牛顿法得到的子矩阵不需要求一致正定性.     

Generalization of a sharp Hölder's inequality and its application

In this paper, we generalize Hu Ke's sharpness of Hölder's inequality. As application, the obtained result is used to improve the well-known Opial-Olech inequality.     

Some inequalities for characteristic functions. II

Recently we established Matysiak and Szablowski's conjecture [V. Matysiak, P.J. Szablowski, Theory Probab. Appl. 45 (2001) 711-713] about a lower bound of real-valued characteristic functions. In this paper, applying an alternative approach we are able to give explicitly the ranges of argument for which the obtained inequalities hold true for general characteristic functions.     

关于Landau不等式

本文给出Landau不等式的一种改进。     

Deformations of functionals and bifurcations of extremals

We study homology characteristics of critical values and extremals of Lipschitz functionals defined on bounded closed convex subsets of a reflexive space that are invariant under deformations. Sufficient conditions for the existence of a bifurcation point of a multivalued potential operator (the switch principle for the typical number of an extremal) are established.     

变时滞Hopfield神经网络的全局吸引性和全局指数稳定性

对一类具时滞的Hopfeild型神经网络模型,在非线性神经元激励函数只要求满足Lipschitz连续的条件下,利用推广的Halanay时延微分析不等式、Dini导数以及泛函微分析技术,给出了这类模型的平衡点全局指数稳定性和全局吸引性的充分条件,这些条件易于检验,且改进和推广了前人的结论.此外,此文给出了研究神经网络模型的全局吸引性的微分不等式比较方法.     

Lower bounds for transition probabilities on graphs

The paper presents two results. The first one provides separate conditions for the upper and lower estimates of the distribution of the time of exit from balls of a random walk on a weighted graph. The main result of the paper is that the lower estimate follows from the elliptic Harnack inequality. The second result is an off-diagonal lower bound for the transition probability of the random walk.     

带有奇异项的临界增长p-Laplace方程的非平凡解

本文研究了一种带有奇异项的临界增长p-Laplace方程在N维空间中的有界集上非平凡解的问题,利用山路引理和集中紧性原理,得出方程在非线性项满足一定条件下有非平凡解的结果.     

Systematic formulations for electronegativity and hardness and their atomic scales within density functional softness theory

A unified Mulliken valence with Parr ground‐state electronegativity picture is presented. It provides a useful analytical tool on which the absolute hardness as well ionization potential and electron affinity functionals are based. For all these chemical reactivity indices, systematic approximate density functionals are formulated within density functional softness theory and are applied to atomic systems. For the absolute hardness, a special relationship with the new electronegativity ansatz and a particular atomic trend paralleling the absolute electron affinity are established that should complement and augment the earlier finite‐difference energetic approach. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006     

Electronic structure and vibrational spectra of cis-diammine(orotato)platinum(II), a potential cisplatin analogue: DFT and experimental study

Orotic acid (vitamin B₁₃) is a key intermediate in biosynthesis of the pyrimidine nucleotides in living organisms, moreover, it may serve as the biological carrier for some metal ions. cis-Diammine(orotato)platinum(II), cis-[Pt(C₅H₂N₂O₄)(NH₃)₂] can be considered as a new potential cisplatin analogue. The FT-Raman and FT-IR spectra of the title complex are reported, for the first time. The molecular structure, vibrational frequencies, and the theoretical infrared and Raman intensities have been calculated by the density functional mPW1PW91 method. The detailed vibrational assignment has been made on the basis of the calculated potential energy distribution. The theoretically predicted IR and Raman spectra show very good agreement with experiment. Natural bond orbital (NBO) analyses were performed for cisplatin, carboplatin and the title complex. The results provided new data on the nature of platinum–ligand bonding in these compounds. Strong intramolecular hydrogen bond between the orotate ligand and the coordinated ammonia group stabilizes the structure of the platinum(II) complex. Thus, it is suggested that the orotate ligand in the title complex is more inert to the substitution reactions than the chloride ligands in cisplatin.