SIMQUADNMR: a program for simulation and interpretation of multiple quantum-filtered NMR spectra of quadrupolar nuclei

In this paper, we present a computer program which simulates NMR multiple quantum-filtered spectra of quadrupolar nuclei as a function of physical parameters, of the type of experiment and experimental conditions. The program works by solving relaxation theory equations for the given system, and it can be useful in order to plan the ideal conditions to set up specific experiments or to give a physical interpretation of experimental results. The program allows to independently follow the dependence of individual coherences and relaxation rates as a function of up to 50 parameters regarding the physical properties of the system under investigation, sample conditions and instrumental setup making it an helpful tool also for teaching purposes.     

Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer

The occurrence of a noncollinear magnetic structure at a Mn monolayer grown epitaxially on Fe(100) is predicted theoretically, using spinor density-functional theory, and observed experimentally, using x-ray magnetic circular dichroism (XMCD) and linear dichroism (XMLD) spectroscopies. The combined use of XMCD and XMLD at the Mn-absorption edge allows us to assess the existence of ferromagnetic and antiferromagnetic order at the interface, and also to determine the moment orientations with element specificity. The experimental results thus obtained are in excellent agreement with the magnetic structure determined theoretically.     

A <Emphasis Type="Italic">QR</Emphasis>–method for computing the singular values via semiseparable matrices

Summary. The standard procedure to compute the singular value decomposition of a dense matrix, first reduces it into a bidiagonal one by means of orthogonal transformations. Once the bidiagonal matrix has been computed, the QR–method is applied to reduce the latter matrix into a diagonal one. In this paper we propose a new method for computing the singular value decomposition of a real matrix. In a first phase, an algorithm for reducing the matrix A into an upper triangular semiseparable matrix by means of orthogonal transformations is described. A remarkable feature of this phase is that, depending on the distribution of the singular values, after few steps of the reduction, the largest singular values are already computed with a precision depending on the gaps between the singular values. An implicit QR–method for upper triangular semiseparable matrices is derived and applied to the latter matrix for computing its singular values. The numerical tests show that the proposed method can compete with the standard method (using an intermediate bidiagonal matrix) for computing the singular values of a matrix.Mathematics Subject Classification (2000): 65F15, 15A18The research of the first two authors was partially supported by the Research Council K.U.Leuven, project OT/00/16 (SLAP: Structured Linear Algebra Package), by the Fund for Scientific Research–Flanders (Belgium), projects G.0078.01 (SMA: Structured Matrices and their Applications), G.0176.02 (ANCILA: Asymptotic aNalysis of the Convergence behavior of Iterative methods in numerical Linear Algebra), G.0184.02 (CORFU: Constructive study of Orthogonal Functions) and G.0455.0 (RHPH: Riemann-Hilbert problems, random matrices and Padé-Hermite approximation), and by the Belgian Programme on Interuniversity Poles of Attraction, initiated by the Belgian State, Prime Ministers Office for Science, Technology and Culture, project IUAP V-22 (Dynamical Systems and Control: Computation, Identification & Modelling). The work of the third author was partially supported by MIUR, grant number 2002014121. The scientific responsibility rests with the authors.Acknowledgments.We thank the referees for their suggestions which increased the readability of the paper.     

Symmetry in a free boundary problem for degenerate parabolic equations on unbounded domains

We use the method of Alexandroff-Serrin to establish the spherical symmetry of the ground domain and of the weak solution to a free boundary problem for a class of quasi-linear parabolic equations in an unbounded cylinder , where , with a simply connected bounded domain. The equations considered are of the type , with modeled on . We consider a solution satisfying the boundary conditions: for , and , as . We show that the overdetermined co-normal condition for , with 0$"> for at least one value , forces the spherical symmetry of the ground domain and of the solution.

     

3-Sasakian manifolds, 3-cosymplectic manifolds and Darboux theorem

We present a compared analysis of some properties of 3-Sasakian and 3-cosymplectic manifolds. We construct a canonical connection on an almost 3-contact metric manifold which generalises the Tanaka–Webster connection of a contact metric manifold and we use this connection to show that a 3-Sasakian manifold does not admit any Darboux-like coordinate system. Moreover, we prove that any 3-cosymplectic manifold is Ricci-flat and admits a Darboux coordinate system if and only if it is flat.     

Synthesis and Antiproliferative Effect of Halogenated Coumarin Derivatives

A series of 6- and 6,8-halocoumarin derivatives have been investigated as potential antiproliferative compounds against a panel of tumor and normal cell lines. Cytotoxic effects were determined by the MTT method. To investigate the potential molecular mechanism involved in the cytotoxic effect, apoptosis assay, cell cycle analysis, reactive oxygen species (ROS), and reduced glutathione analysis were performed. Among the screened compounds, coumarins 6,8-dibromo-2-oxo-2H-chromene-3-carbonitrile 2h and 6,8-diiodo-2-oxo-2H-chromene-3-carbonitrile 2k exhibited the most antiproliferative effect in thyroid cancer-derived cells TPC-1. The apoptosis assay showed that both 2h and 2k induced apoptosis in TPC-1 thyroid cancer cells. According to these experiments, both coumarins induced a slight increase in TPC-1 cells in the G2/M phase and a decrease in the S phase. A significant increase in ROS levels was observed in TPC-1 treated with diiodocoumarin 2k, while the dibromocoumarin 2h induced a decrease in ROS in a dose and time-dependent manner.