Aligning retention time shifts in HPLC three‐dimensional spectra by icoshift approach combined with data arrangement methods and the release of a graphical user interface

High‐performance liquid chromatography coupled with photodiode array detection has been extensively applied in many fields and the peaks among the analyzed samples can be shifted due to the variations of instrumental and experimental conditions. In multivariate analysis, retention time alignment is an important pretreatment step. Hence, the shifted peaks in high‐performance liquid chromatography coupled with photodiode array detection three‐dimensional spectra should be aligned for further analysis. Being motivated by this purpose, the interval correlated shifting method combined with the proposed data arrangement methods are recommended and employed on high‐performance liquid chromatography coupled with photodiode array detection data as a demonstration. We validate the alignment performance of the proposed method through comparison the consistency of the retention time before and after alignment. The obtained results demonstrated that the proposed method is capable of successful aligning the employed data. Additionally, the interval correlated shifting method combined with the data arrangement modes is implemented in an easy‐to‐use graphical user interface environment and so can be operated easily by users not familiar with programming languages.     

Full spin and spatial symmetry adapted technique for correlated electronic hamiltonians: Application to an icosahedral cluster

One of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non‐Abelian point group. Here, we present a general technique which can utilize all the symmetries of an electronic (magnetic) Hamiltonian to obtain its full eigenvalue spectrum. This is a hybrid method based on Valence Bond basis and the basis of constant z‐component of the total spin. This technique is applicable to systems with any point group symmetry and is easy to implement on a computer. We illustrate the power of the method by applying it to a model icosahedral half‐filled electronic system. This model spans a huge Hilbert space (dimension 1,778,966) and in the largest non‐Abelian point group. The C₆₀ molecule has this symmetry and hence our calculation throw light on the higher energy excited states of the bucky ball. This method can also be utilized to study finite temperature properties of strongly correlated systems within an exact diagonalization approach. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

Recent advances on thermoelectric materials

By converting waste heat into electricity through the thermoelectric power of solids without producing greenhouse gas emissions, thermoelectric generators could be an important part of the solution to today’s energy challenge. There has been a resurgence in the search for new materials for advanced thermoelectric energy conversion applications. In this paper, we will review recent efforts on improving thermoelectric efficiency. Particularly, several novel proof-of-principle approaches such as phonon disorder in phonon-glass-electron crystals, low dimensionality in nanostructured materials and charge-spin-orbital degeneracy in strongly correlated systems on thermoelectric performance will be discussed.      

Biased Diffusion with Correlated Noise

The diffusion of hard-core particles subject to a global bias is described by a nonlinear, anisotropic generalization of the diffusion equation with conserved, local noise. Using renormalization group techniques, we analyze the effect of an additional noise term, with spatially long-ranged correlations, on the long-time, long-wavelength behavior of this model. Above an upper critical dimension d _LR, the long-ranged noise is always relevant. In contrast, for d<d _LR, we find a weak noise regime dominated by short-range noise. As the range of the noise correlations increases, an intricate sequence of stability exchanges between different fixed points of the renormalization group occurs. Both smooth and discontinuous crossovers between the associated universality classes are observed, reflected in the scaling exponents. We discuss the necessary techniques in some detail since they are applicable to a much wider range of problems.     

Parrondo Games as Lattice Gas Automata

Parrondo games are coin flipping games with the surprising property that alternating plays of two losing games can produce a winning game. We show that this phenomenon can be modelled by probabilistic lattice gas automata. Furthermore, motivated by the recent introduction of quantum coin flipping games, we show that quantum lattice gas automata provide an interesting definition for quantum Parrondo games.     

A linear filtering problem in complete correlated actions

In the last paper, the geometry of the Sz.-Nagy-Foia model for contraction operators on Hilbert spaces was used to advantage in several problems of multivariate analysis. The lifting of intertwining operators, one of the basic results from the Sz.-Nagy-Foia theory, is now recognized as the most adequate operatorial form of the deep classical results of the extrapolation theory. The labeling of the exact intertwining dilations given by [1]Acta Sci. Math. (Szeged) 40 9–32] and the recursive methods used there open a broad perspective for using the Sz.-Nagy-Foia model in multivariate filtering theory. In this paper, using the notion of correlated action (see [5 and 6] Rev. Roumaine Math. Pures Appl. 23, No. 9 1393–1423]) as a time domain, a linear filtering problem is formulated and its solution in terms of the coefficients of the analytic function which factorizes the spectral distribution of the known data and the coefficients of an analytic function which describes the cross correlations is given. In some special cases it is shown that the filter coefficients can be determined using recursive methods from the intertwining dilation theory, of the autocorrelation function of the known data and an intertwining operator, interpreted as the initial estimator given by the prior statistics.     

On the numerical evaluation of the distribution of aggregate claims and its stop-loss premiums

The paper develops a method for the numerical evaluation of the distribution of aggregate claims and its stop-loss premiums.     

ESR spectrometer with a loop-gap resonator for cw and time resolved studies in a superconducting magnet

The design and performance of an electron spin resonance spectrometer operating at 3 and 9 GHz microwave frequencies combined with a 9-T superconducting magnet are described. The probehead contains a compact two-loop, one gap resonator, and is inside the variable temperature insert of the magnet enabling measurements in the 0-9T magnetic field and 1.5-400 K temperature range. The spectrometer allows studies on systems where resonance occurs at fields far above the g approximately 2 paramagnetic condition such as in antiferromagnets. The low quality factor of the resonator allows time resolved experiments such as, e.g., longitudinally detected ESR. We demonstrate the performance of the spectrometer on the NaNiO2 antiferromagnet, the MgB2 superconductor, and the RbC60 conducting alkaline fulleride polymer.