Chemical reactivity of hypervalent silicon compounds: The local hard and soft acids and bases principle viewpoint

The silicon atom may increase its coordination number to values greater than four, to form pentacoordinated compounds. It has been observed experimentally that, in general, pentacoordinated compounds show greater reactivity than tetracoordinated compounds. In this work, density functional theory is used to calculate the global softness and the condensed softness of the silicon atom for SiH _n F_4−n and SiH _n F _5−n ¹⁻ . The values obtained show that the global and condensed softness are greater in the pentacoordinated compounds than in the tetracoordinated compounds, a result that explains the enhanced reactivity. If the results are analysed through a local version of the hard and soft acids and bases principle, it is possible to suggest that in nucleophilic substitution reactions, soft nucleophiles preferably react with SiH _n F _5−n ¹⁻ , and hard nucleophiles with SiH _n F_4−n .     

Structure of norbornene-fused 3,1-oxazine double cycloadducts

Pentacyclic isoxazolines were obtained by the cycloaddition of benzonitrile oxide to norbornene-azetidinone-fused 3,1-oxazines. The constitutions of two of the isomers obtained, and the configurations and conformations of all products, were determined by means of ¹H and ¹³C NMR spectroscopy and DNOE experiments.     

拟线性椭圆变分不等式的障碍最优控制问题

对拟线性椭圆变分不等式的障碍最优控制问题(即以障碍为控制变量)进行了研究．指标泛函为Lagrange型,其中含有控制变量二阶导数的p次幂,这使得最优性条件的推导颇为不易．对所考虑的问题给出了最优控制的存在性定理以及必要条件．     

一类It型非线性时滞关联随机大系统的分散鲁棒控制

在非线性项满足全局Lipschitz条件下,本文研究了一类It型非线性时滞关联随机大系统的分散鲁棒控制问题.系统的时滞是关于状态和控制输入的.基于Lyapunov泛函及线性矩阵不等式(LMI)的分析方法,得到了无记忆状态反馈控制器使整个时滞关联随机大系统可镇定的充分条件.     

Optimal vaccine scheduling in cancer immunotherapy

Cancer immunotherapy aims at stimulating the immune system to react against cancer stealth capabilities. It consists of repeatedly injecting small doses of a tumor-associated molecule one wants the immune system to recognize, until a consistent immune response directed against the tumor cells is observed.

We have applied the theory of optimal control to the problem of finding the optimal schedule of injections of an immunotherapeutic agent against cancer. The method employed works for a general ODE system and can be applied to find the optimal protocol in a variety of clinical problems where the kinetics of the drug or treatment and its influence on the normal physiologic functions have been described by a mathematical model.

We show that the choice of the cost function has dramatic effects on the kind of solution the optimization algorithm is able to find. This provides evidence that a careful ODE model and optimization schema must be designed by mathematicians and clinicians using their proper different perspectives.     

Scheduling orders for multiple product types to minimize total weighted completion time

We consider the problem of scheduling orders for multiple different product types in an environment with m dedicated machines in parallel. The objective is to minimize the total weighted completion time. Each product type is produced by one and only one of the m dedicated machines; that is, each machine is dedicated to a specific product type. Each order has a weight and may also have a release date. Each order asks for certain amounts of various different product types. The different products for an order can be produced concurrently. Preemptions are not allowed. Even when all orders are available at time 0, the problem has been shown to be strongly NP-hard for any fixed number (?2) of machines. This paper focuses on the design and analysis of efficient heuristics for the case without release dates. Occasionally, however, we extend our results to the case with release dates. The heuristics considered include some that have already been proposed in the literature as well as several new ones. They include various static and dynamic priority rules as well as two more sophisticated LP-based algorithms. We analyze the performance bounds of the priority rules and of the algorithms and present also an in-depth comparative analysis of the various rules and algorithms. The conclusions from this empirical analysis provide insights into the trade-offs with regard to solution quality, speed, and memory space.     

狭缝式高速摄影机胶片的计算机判读

根据狭缝摄影机胶片的成象原理,运用数字图象处理技术,对狭缝式高速摄影机胶片判读工作的计算机化进行研究.应用结果表明,该技术先进实用,极大地提高了判读的精度和效率,将是这种胶片判读技术的发展方向.     

Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

About Rotational Transitions and Muon Transfer in Muonic Hydrogen–Helium Systems

Hyperfine Interactions - Rotational J=1→J=0 transitions in muonic molecule, (3Heμd) J ++, in [(3Heμd)++,2e]–D and [(3Heμd)++,e]+–D collisions are considered. The...     

Barrier-free intermolecular proton transfer in the uracil-glycine complex induced by excess electron attachment

The photoelectron spectra (PES) of anions of uracil-glycine and uracil-phenylalanine complexes reveal broad features with maxima at 1.8 and 2.0 eV. The results of ab initio density functional B3LYP and second order M?ller-Plesset theory calculations indicate that the excess electron occupies a π^* orbital localized on uracil. The excess electron attachment to the complex can induce a barrier-free proton transfer (BFPT) from the carboxylic group of glycine to the O8 atom of uracil. As a result, the four most stable structures of the anion of uracil-glycine complex can be characterized as the neutral radical of hydrogenated uracil solvated by the anion of deprotonated glycine. The similarity between the PES spectra for the uracil complexes with glycine and phenylalanine suggests that the BFPT is also operative in the case of the latter anionic species. The BFPT to the O8 atom of uracil may be related to the damage of nucleic acid bases by low energy electrons because the O8 atom is involved in a hydrogen bond with adenine in the standard Watson-Crick pairing scheme. Received 6 April 2002 Published online 13 September 2002