A variational method of optimal control problems for nonlinear Schrödinger equations

Calculating the control function that is in the coefficients of the nonlinear Schrodinger equation and minimizes the objective functional consisting of two integrals is main aim of this article. After proving the existence and uniqueness of the solution, we have constituted an algorithm using the method of gradient of projection. Results are tested on a quantum‐mechanical problem. © 2003 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 20: 82–89, 2004.     

Bayesian estimation of NIG models via Markov chain Monte Carlo methods

The normal inverse Gaussian (NIG) distribution is a promising alternative for modelling financial data since it is a continuous distribution that allows for skewness and fat tails. There is an increasing number of applications of the NIG distribution to financial problems. Due to the complicated nature of its density, estimation procedures are not simple. In this paper we propose Bayesian estimation for the parameters of the NIG distribution via an MCMC scheme based on the Gibbs sampler. Our approach makes use of the data augmentation provided by the mixture representation of the distribution. We also extend the model to allow for modelling heteroscedastic regression situations. Examples with financial and simulated data are provided. Copyright © 2004 John Wiley & Sons, Ltd.     

Questions concerning matrix algebras and invariance of spectrum

Proceedings - Mathematical Sciences - LetA andB be unital Banach algebras withA a subalgebra ofB. Denote the algebra of alln xn matrices with entries fromA byM n (A). In this paper we prove some...     

两个非紧致齐性复解析流形

本文给出两个非紧致的齐性复解析流形．用它的齐性子流形构造出两个例外对称典型域的扩充空间，并由复流形上的运动群在超圆上的限制得到了两个例外对称典型域的仿射自同胚群，它们是闭的辛子群．     

二维椭圆方程参数反问题的一种数值解法

本文研究了识别二维椭圆型偏微分方程中参数A(x)和B(y)的反问题:的数值解法。用GPST方法给出了数值计算迭代格式,其中对涉及到的第一类Fredholm积分方程的离散线性代数方程组采用ART算法。最后本文给出了数值模拟结果。     

Ag-Al(OH)3催化剂提高空气(氧)电极电流密度的EHMO研究

银-铝催化剂由于性能好、价廉而用于空气电池的空(氧)电极中.然而这类催化剂的结构以及对氧吸附特性等尚未见报道.我们用EHMO量子化学近似计算法优化了这类催化剂未完全脱水呈Ag-Al(OH)_3时的构型,探讨了它们对氧吸附的方式,从微观角度解释了提高电流密度的原因. 1.Ag-Al(OH)_3构型的优化:对Ag-Al(OH)_3催化剂的构型优化采用不带电荷自洽的EHMO方法,在M-340S计算机上进行.Al—O,O—H键长和Al—O—H键角引自     

The inverse conjecture for the revised Enskog equation

It is shown that the pair correlation function (which is by definition the high-density factor in the revised Enskog theory) is not always a well-defined functional of the local density. Moreover, for a finite system with periodic boundary conditions and in the space homogeneous case, this function, computed at the contact value, is bounded at the maximum allowed density (i.e., a densityn _max such that, in one dimension, 1/a–1/Ln _max<1/a; equality sign, which corresponds to the usual close-packing density for whichL/a is an integer, being included as a particular case). At least for the one-dimensional gas model this finite value is shown to approach infinity in the thermodynamic and in the hydrodynamic limits. A new form for the revised Enskog equation, which does not depend on the inverse conjecture, is finally given.     

Collision‐free poisson motion planning in ultra high‐dimensional molecular conformation spaces

The function of protein, RNA, and DNA is modulated by fast, dynamic exchanges between three‐dimensional conformations. Conformational sampling of biomolecules with exact and nullspace inverse kinematics, using rotatable bonds as revolute joints and noncovalent interactions as holonomic constraints, can accurately characterize these native ensembles. However, sampling biomolecules remains challenging owing to their ultra‐high dimensional configuration spaces, and the requirement to avoid (self‐) collisions, which results in low acceptance rates. Here, we present two novel mechanisms to overcome these limitations. First, we introduce temporary constraints between near‐colliding links. The resulting constraint varieties instantaneously redirect the search for collision‐free conformations, and couple motions between distant parts of the linkage. Second, we adapt a randomized Poisson‐disk motion planner, which prevents local oversampling and widens the search, to ultra‐high dimensions. Tests on several model systems show that the sampling acceptance rate can increase from 16% to 70%, and that the conformational coverage in loop modeling measured as average closeness to existing loop conformations doubled. Correlated protein motions identified with our algorithm agree with those from MD simulations. © 2018 Wiley Periodicals, Inc.     

Synthesis of O6‐Corona[3]arene[3]pyridazines and Their Molecular Recognition Property in Organic and Aqueous Media

O₆‐Corona[3]arene[3]pyridazines were synthesized from the one‐pot macrocyclic condensation reaction of 3,6‐dichlorotetrazine with 1,4‐dihydroquinone derivatives followed by the inverse electron demand Diels‐Alder reaction of the tetrazine rings with a cyclopentanone‐derived enamine. Conversion of six ester groups within macrocycle into all sodium acetate moieties afforded a water soluble O₆‐corona[3]arene[3]pyridazine. The coronary macrocycle host formed complexes selectively with organic ammoniums and dinitrile guests in a 1: 1 stoichiometric ratio in organic solvents with association constants ranging from (2.96 ± 0.10) × 10¹ to (2.53 ± 0.33) × 10⁵ L·mol⁻¹. Water soluble O₆‐corona[3]arene[3]pyridazine was also able to complex strongly with organic ammoniums in water to give an association constant up to (2.67 ± 0.21) × 10⁴ L·mol⁻¹. The pseudo‐rotaxane and inclusion structures of the host‐guest complexes were revealed by the X‐ray crystallography.     

HCl/NH_3敏感的卟啉-二氧化硅反蛋白石光子晶体荧光传感器

将反蛋白石结构的光子晶体引入到腐蚀性气体检测体系,制备得到卟啉-二氧化硅反蛋白石光子晶体(TPP-SiO_2IOPCs)荧光传感器。相对于空白样,TPP-SiO_2IOPCs传感器实现了氯化氢(HCl)气体检测信号200倍的增强,这主要归因于反蛋白石型光子晶体的大孔结构和慢光子效应。同时,TPP-SiO_2IOPCs传感器对于HCl气体的猝灭效率可达75%,比空白样的提高了25%,而且经HCl气体处理后的传感器通入氨气(NH_3)后,初始的荧光强度几乎完全恢复。在HCl和NH_3条件下进行5个循环后,TPP-SiO_2IOPCs传感器表现出良好的可重复使用性。该研究对于发展高效的荧光传感器提供了新的思路。