Composes chiraux du zirconium et du hafnium

The first chiral dicyclopentadienyl compounds of zirconium (IV) and hafnium(IV) of the form (η⁵-C₅H₅) (η⁵-RC₅H₄)MClX (X = alkoxy, aryloxy or benzyl group) have been prepared and studied. The presence of an asymmetric metal atom is shown by NMR of these complexes containing suitable ligands.     

Chlorures de mono- et dialkyl-zirconocene et-hafnocene

Condensation of cyclopentadienyl anions obtained from fulvenes and tetra- chloride metal to prepare (η⁵-RC₅H₄)₂MCl₂, R = alkyl; M = Zr or Hf is described. The prochiral complexes (η⁵-RC₅H₄) (η⁵-C₅H₅)MCl₂ are prepared in a similar way from MCl₄ (M = Zr), but the best method uses (η⁵-C₅H₅)ZrCl₃ or (η⁵-C₅H₅)HfCl₃, 2THF. Preparation of this adduct is described.     

2D difference gel electrophoresis reference map of a Fusarium graminearum nivalenol producing strain

Fusarium graminearum is widely studied as a model for toxin production among plant pathogenic fungi. A 2D DIGE reference map for the nivalenol‐producing strain 453 was established. Based on a whole protein extract, all reproducible spots were systematically picked and analyzed by MALDI‐TOF/TOF, leading to the identification of 1102 protein species. The obtained map contributes to the annotation of the genome by identifying previously nondescribed hypothetical proteins and will serve as a reference for future studies aiming at deciphering F. graminearum biology and chemotype diversity.     

Stability of a Pivoting Strategy for Parallel Gaussian Elimination

Gaussian elimination with partial pivoting achieved by adding the pivot row to the kth row at step k, was introduced by Onaga and Takechi in 1986 as means for reducing communications in parallel implementations. In this paper it is shown that the growth factor of this partial pivoting algorithm is bounded above by _n <#60; 3 ^n–1, as compared to 2 ^n–1 for the standard partial pivoting. This bound _n, close to 3 ^n–2, is attainable for class of near-singular matrices. Moreover, for the same matrices the growth factor is small under partial pivoting.This revised version was published online in October 2005 with corrections to the Cover Date.     

High dilution of anionic vacancies in Sr(0.8)Ba(0.2)Fe(O,F)(~2.5)

The (Ba,Sr)FeO(3-δ) system is known for its strong tendency for oxygen and vacancies to order into several forms including fully ordered pseudobrownmillerites, hexagonal perovskites with segregation of the vacancies in particular anionic layers and low deficient (pseudo)cubic compounds (generally δ < 0.27, Fe(3/4+)). We show for the first time, using a simple chemical process, the easy access to a large amount of vacancies (δ ≈ 0.5, Fe(3+)) within the room-temperature stable tetragonal (pseudocubic) Sr(0.8)Ba(0.2)FeF(~0.1)(O,F)(~2.5.) The drastic effect of the incorporation of a minor amount of fluoride passes through the repartition of local O/F/□ constraints shifting the tolerance factor into the pseudocubic range for highly deficient compounds. It is stable up to 670 K, where an irreversible reoxidation process occurs, leading to the cubic-form. The comparison with the cubic oxide Sr(0.8)Ba(0.2)FeO(~2.7) shows the increase of the resistivity (3D-VRH model) by two decades due to the almost single valent Fe(3+) of the oxofluoride. In addition, the G-type magnetic ordering shows relatively weak moment for Fe(3+) cations (M(Fe) ≈ 2.64(1) μB at room temperature) attributed to incoherent magnetic components expected from local disorder in such anionic-deficient compounds.     

Evaluation of Chebyshev pseudospectral methods for third order differential equations

When the standard Chebyshev collocation method is used to solve a third order differential equation with one Neumann boundary condition and two Dirichlet boundary conditions, the resulting differentiation matrix has spurious positive eigenvalues and extreme eigenvalue already reaching O(N ⁵ for N = 64. Stable time-steps are therefore very small in this case. A matrix operator with better stability properties is obtained by using the modified Chebyshev collocation method, introduced by Kosloff and Tal Ezer [3]. By a correct choice of mapping and implementation of the Neumann boundary condition, the matrix operator has extreme eigenvalue less than O(N ⁴. The pseudospectral and modified pseudospectral methods are implemented for the solution of one-dimensional third-order partial differential equations and the accuracy of the solutions compared with those by finite difference techniques. The comparison verifies the stability analysis and the modified method allows larger time-steps. Moreover, to obtain the accuracy of the pseudospectral method the finite difference methods are substantially more expensive. Also, for the small N tested, N ⩽ 16, the modified pseudospectral method cannot compete with the standard approach. This revised version was published online in August 2006 with corrections to the Cover Date.     

On the Convergence of the Generalized Linear Least Squares Algorithm

This paper considers the issue of parameter estimation for biomedical applications using nonuniformly sampled data. The generalized linear least squares (GLLS) algorithm, first introduced by Feng and Ho (1993), is used in the medical imaging community for removal of bias when the data defining the model are correlated. GLLS provides an efficient iterative linear algorithm for the solution of the non linear parameter estimation problem. This paper presents a theoretical discussion of GLLS and introduces use of both Gauss Newton and an alternating Gauss Newton for solution of the parameter estimation problem in nonlinear form. Numerical examples are presented to contrast the algorithms and emphasize aspects of the theoretical discussion. AMS subject classification (2000) 65F10.R. A. Renaut: This work was partially supported by the Arizona Center for Alzheimer’s Disease Research, by NIH grant EB 2553301 and for the second author by NSF CMG-02223.Received December 2003. Revised November 2004. Communicated by Lars Eldén.     

A parallel multisplitting solution of the least squares problem

The linear least squares problem, min_x∥Ax − b∥₂, is solved by applying a multisplitting (MS) strategy in which the system matrix is decomposed by columns into p blocks. The b and x vectors are partitioned consistently with the matrix decomposition. The global least squares problem is then replaced by a sequence of local least squares problems which can be solved in parallel by MS. In MS the solutions to the local problems are recombined using weighting matrices to pick out the appropriate components of each subproblem solution. A new two-stage algorithm which optimizes the global update each iteration is also given. For this algorithm the updates are obtained by finding the optimal update with respect to the weights of the recombination. For the least squares problem presented, the global update optimization can also be formulated as a least squares problem of dimension p. Theoretical results are presented which prove the convergence of the iterations. Numerical results which detail the iteration behavior relative to subproblem size, convergence criteria and recombination techniques are given. The two-stage MS strategy is shown to be effective for near-separable problems. © 1998 John Wiley & Sons, Ltd.     

The performance of preconditioned waveform relaxation techniques for pseudospectral methods

Waveform relaxation techniques for the pseudospectral solution of the heat conduction problem are discussed. The pseudospectral operator occurring in the equation is preconditioned by transformations in both space and time. In the spatial domain, domain stretching is used to more equally distribute the grid points across the domain, and hence improve the conditioning of the differential operator. Preconditioning in time is achieved either by an exponential or a polynomial transformation. Block Jacobi solutions of the systems are obtained and compared. The preconditioning in space by domain stretching determines the effectiveness of waveform relaxation in this case. Preconditioning in time is also effective in reducing the number of iterations required for convergence. The polynomial transformation is preferred, because it removes the requirement of a matrix exponential calculation in the time-stepping schemes and, at the same time, is no less effective than the direct exponential preconditioning. © 1996 John Wiley & Sons, Inc.