On the Leverrier-Faddeev algorithm for computing the Moore-Penrose inverse

We present an improvement in the implementation of the Leverrier-Faddeev algorithm for symbolic computation of the Moore-Penrose inverse of one-variable polynomial matrices, introduced in Linear Algebra Appl. 252, 35–60 (1997). Complexity analysis of the original algorithm and its improvement is presented. Algorithm and its improvement are implemented and compared in the symbolic computational package MATHEMATICA. We compare CPU time required for computation of some test matrices by means of the original algorithm and its improvement.     

A tight Hermite–Hadamard inequality and a generic method for comparison between residuals of inequalities with convex functions

Periodica Mathematica Hungarica - We present a tight parametrical Hermite–Hadamard type inequality with probability measure, which yields a considerably closer upper bound for the mean value...     

Graph-theoretical analysis of molecular properties. Isomeric variations in nonanes

Paths of length two and three appear to dominate variations in isomers of alkanes when various physical and chemical molecular properties are compared. The regularities previously observed for octanes have been fully examined for the set of 35 nonane isomers C₉H₂₀. Such examinations are facilitated by construction of appropriate grid graphs with paths of length two and three, respectively, representing molecules and connecting such points along the grid axes. By ordering structures in the two-dimensional coordinate plane, various trends and regular changes in the relative magnitudes for the selected thermodynamic properties have been traced to molecular connectivity and topology.     

A sharp condition for existence of an inertial manifold

It is shown that a perturbation argument that guarantees persistence of inertial (invariant and exponentially attracting) manifolds for linear perturbations of linear evolution equations applies also when the perturbation is nonlinear. This gives a simple but sharp condition for existence of inertial manifolds for semi-linear parabolic as well as for some nonlinear hyperbolic equations. Fourier transform of the explicitly given equation for the tracking solution together with the Plancherel's theorem for Banach valued functions are used.     

Macrodefect-Free Materials: Modification of Interfaces in Cement Composites by Polymer Grafting

MDF materials are chemically bonded ceramic materials free of the macrodefects typical of hydraulic cement-based materials. MDF materials arising through reactions of sulfo-aluminate-ferrite belitic (SAFB) clinkers and/or Portland cements (PC) with two types of water-soluble polymer (hydroxy-propylmethyl cellulose {HPMC}, polyphosphate glass {poly-P}) are discussed. Mixes of low energy SAFB clinkers with Portland cement, HPMC and, especially poly-P comprise promising cross-linked compositions additional to the better known MDF materials formed from high alumina cement with polyvinylalcohol/acetate. The principles of co-ordination of P and C atoms (of the polymer) with Al and Fe atoms (originating from the cement) are highlighted from spectroscopic information on next-nearest-neighbour interactions, along with the effects of second co-ordination spheres. Polymers modify the interface through functional bonding/grafting of polymer chains onto the surfaces of cement grains. Both the cross-linked atomic structure and the interface coincide well with the model of functional polymers and represent a new type of atomic-level structure in polymer-modified cements. Interpretation is based on previous magnetic resonance and thermal analysis studies. The compactness of Al(Fe)-O-P cross-links reduces transport through the interfaces, increasing the interfacial interactions and resisting the unfavourable uptake of moisture and carbonation.     

Theoretical study of the helio hydrogen cyanide dication HeCNH2+

The structure and stability of the helio hydrogen cyanide molecular ion, HeCNH²⁺, is investigated by standard quantum chemical methods. Single reference calculations are carried out using second-order perturbation theory (MP2), the coupled cluster expansion in the CCSD approximation, and the hybrid approach using a perturbative estimate of the triple excitation energy component designated CCSD(T). Multireference calculations using a complete active space (CASSCF) and a second-order perturbation theory estimate of correlation effects (CASPT2) are reported.     

Optical properties of semiconducting iron disilicide thin films

The iron silicides samples were prepared by annealing of iron films evaporated onto silicon wafers and capped with amorphous silicon thin overlayers. Semiconducting FeSi₂ phase is formed by annealing at the temperatures from 550°C to 850°C. The optical properties of the FeSi₂ layers have been deduced from reflectance and transmittance measurements carried out in the temperature range of (77–380) K. The spectral dependence of the absorption coefficient favours direct allowed transitions with forbidden energy gap of 0.87eV at the room temperature. The application of a simple three-parameter semiempirical formula to the temperature dependence of the direct energy gaps leads to the following best fit parameters: the band gap at zero temperature E _g (0) = (0.895 ± 0.004)eV, the dimensionless coupling parameter S = 2.0 ± 0.3, and the average phonon energy <hw> = (46 ± 8)meV. By examining all the reported triplets of parameters for -FeSi₂ fabricated by different techniques and thermal processes, an obvious discrepancy can be found for the lattice coupling parameter and average phonon energy, although the bandgaps at 0 K are very similar. Unlike the theoretical prediction and the earlier reported result, our results do not show any evidence of a particularly strong electron-phonon interaction, which would give the lower carrier mobilities. -FeSi₂ seems to be an intriguing material where states with energies near the band edges permit ambiguous interpretation of the character of transitions. From optical model for the thin film-substrate system we found the index of refraction to be (5–5.9) in the photon energy interval from 0.65 to 1.15eV. There is also indication of an additional higher-energy absorption edge at l.05eV.