正交Hermite—Pade表中的恒等式

在正规性的条件下，在S维正交Hermite-Pade表中以显示方式、递推地构造表中所存在的恒等关系，并给出相应的余项估计式．     

Relativistic calculation of Lβ2 satellite spectra of W and Au

Lβ₂ X-ray satellite spectra of tungsten and gold are calculated using the Multi-Configuration Dirac-Fock energies and compared with recent experimental data. New calculations of L₁-L₃M₅ Coster-Kronig transition energies for tungsten are presented, confirming the origin of the Lβ₂ visible satellites reported by two experimental groups. We found the value 5.09 eV for the average energy of the L₁-L₃M₅ Coster-Kronig transition in tungsten. The Lβ₂ satellite spectrum of tungsten was calculated in the framework of a statistical model, which makes use of Racah's algebra. A detailed calculation of the Lβ₂ and Lβ₁₅ satellite spectra was performed for gold.     

Hot spot computational identification: Application to the complex formed between the hen egg white lysozyme (HEL) and the antibody HyHEL‐10

The definition and comprehension of the hot spots in an interface is a subject of primary interest for a variety of fields, including structure‐based drug design. Therefore, to achieve an alanine mutagenesis computational approach that is at the same time accurate and predictive, capable of reproducing the experimental mutagenesis values is a major challenge in the computational biochemistry field. Antibody/protein antigen complexes provide one of the greatest models to study protein–protein recognition process because they have three fundamentally features: specificity, high complementary association and a small epitope restricted to the diminutive complementary determining regions (CDR) region, while the remainder of the antibody is largely invariant. Thus, we apply a computational mutational methodological approach to the study of the antigen–antibody complex formed between the hen egg white lysozyme (HEL) and the antibody HyHEL‐10. A critical evaluation that focuses essentially on the limitations and advantages between different computational methods for hot spot determination, as well as between experimental and computational methodological approaches, is presented. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

The complexity of a minimal sub-shift on symbolic spaces

Let (Σ,ρ) be a one-sided symbolic space (with two symbols), and let σ be the shift on Σ. In this paper, we prove that there exists a minimal set T⊂Σ such that σT_| is Wiggins chaotic, Martelli chaotic, distributionally chaotic, strictly ergodic, topologically weakly mixing and has zero topological entropy.     

The 3-manifold recognition problem

We introduce a natural Relative Simplicial Approximation Property for maps from a 2-cell to a generalized 3-manifold and prove that, modulo the Poincaré Conjecture, 3-manifolds are precisely the generalized 3-manifolds satisfying this approximation property. The central technical result establishes that every generalized 3-manifold with this Relative Simplicial Approximation Property is the cell-like image of some generalized 3-manifold having just a 0-dimensional set of nonmanifold singularities.

     

纵向数据非参数混合效应模型的一个局部不变估计

非参数核回归方法近年来已被用于纵向数据的分析(Lin和Carroll,2000)．一个颇具争议性的问题是在非参数核回归中是否需要考虑纵向数据间的相关性．Lin和Carroll (2000)证明了基于独立性(即忽略相关性)的核估计在一类核GEE估计量中是(渐近)最有效的．基于混合效应模型方法作者提出了一个不同的核估计类,它自然而有效地结合了纵向数据的相关结构．估计量达到了与Lin和Carroll的估计量相同的渐近有效性,且在有限样本情形下表现更好．由此方法可以很容易地获得对于总体和个体的非参数曲线估计．所提出的估计量具有较好的统计性质,且实施方便,从而对实际工作者具有较大的吸引力．     

一类$R^{N}(N\geq 3)$上奇异非线性双调和方程正整解

建立了RN(N≥3)上一类奇异非线性双调和方程正的径向对称整体解的存在定理,并给出了解的有关性质,推广了相关文献的结果.     

A multispectrum fitting procedure to deduce molecular line parameters: Application to the 3-0 band of 12 C 16 O

To deduce accurate infrared molecular line parameters (positions at zero pressure, pressure-shifting and pressure-broadening coefficients, collisional narrowing coefficients, and intensities) from rovibrational spectra, an automatic method based upon a multispectrum fitting procedure has been set up, able to treat simultaneously several laboratory Fourier transform spectra. A validation of this method, using absorption spectra of the 3-0 vibrational band of CO around 6 350 cm^-1, already used to measure line intensities and self-broadening coefficients, is presented, and the advantages of the method are pointed out. The self-collisional narrowing of CO was observed and determined for the first time in Fourier transform spectra: β = 0.028±0.004 cm^-1 atm^-1 at about 296 K. Received 21 September 2000 and Received in final form 15 January 2001     

Effects of Snap-Off in Imbibition in Porous Media with Different Spatial Correlations

Quasi-static imbibition was simulated using random and correlated stochastic network models. Using the snap-off pore-scale displacement observed by Lernormand et al. (1983) the effects of many parameters on relative permeabilities and residual saturation reported in the literature were reproduced and explained. Increased relative permeabilities and decreased residual non-wetting phase saturation were the results of an increased contact angle (Li and Wardlaw, 1986b; Gauglitz and Radke, 1990; Blunt et al., 1992; Mogensen and Stenby, 1998) a decreased pore–throat aspect ratio, the presence of long-range pore-pore size correlations (Iaonnidis and Chatzis, 1993; Blunt, 1997a), or local pore–throat correlations (Jerauld and Salter, 1990; Iaonnidis and Chatzis, 1993). By modifying the level of snap-off, or its spatial distribution, these parameters varied the efficiency of the displacement patterns and ultimately affect relative permeabilities and residual saturations. Mani and Mohanty (1999) performed simulations on networks with infinite-ranged fractional Brownian motion (fBm) correlations and reported trends of relative permeabilities and residual saturations that were opposite to others’ results (Ioannidis and Chatzis, 1993; Blunt, 1997a). Applying a cut-off length to the fBm correlations reversed Mani and Mohanty’s trends to conform with the common observations.     

Hermite矩阵特征值的新扰动界

本文研究了Hermite矩阵特征值的任意扰动,给出了新的绝对和相对扰动界．所给出的界改进了Hoffman-Wielandt和Kahan早期的结果．