Variational construction of diabatic states

The previously proposed local variational algorithm for generating diabatic states from adiabatic states is tested numerically for the simplest case of avoided potential curve crossing in a diatomic. The obtained results fully agree with those found by an interpolation scheme.     

Mixing of generalized parity in molecular orbitals

The concept of generalized parity is introduced. It allows mixing of different symmetries in molecular orbitals in the framework of the Parity Mixing in Orbitals method. An extension of this SCF calculational scheme is also discussed and the relevant secular equations are reported.Alexander von Humboldt Fellow. On leave from the Institute Rudjer Bokovi, Zagreb, Croatia, Yugoslavia.     

Proteomic analysis of detergent-resistant membrane rafts

A combined, detergent- and organic solvent-based proteomic method for the analysis of detergent-resistant membrane rafts (DRMR) is described. These specialized domains of the plasma membrane contain a distinctive and dynamic protein and/or lipid complement, which can be isolated from most mammalian cells. Lipid rafts are predominantly involved in signal transduction and adapted to mediate and produce different cellular responses. To facilitate a better understanding of their biology and role, DRMR were isolated from Vero cells as a Triton X-100 insoluble fraction. After detergent removal, sonication in 60% buffered methanol was used to extract, solubilize and tryptically digest the resulting protein complement. The peptide digestate was analyzed by microcapillary reversed-phase liquid chromatography-tandem mass spectrometry. Gas-phase fractionation in the mass-to-charge range was employed to broaden the selection of precursor ions and increase the number of identifications in an effort to detect less abundant proteins. A total of 380 proteins were identified including all known lipid raft markers. A total of 91 (24%) proteins were classified as integral alpha-helical membrane proteins, of which 51 (56%) were predicted to have multiple transmembrane domains.     

Derivation of the Linear Elastic String Model from Three-Dimensional Elasticity

We derive a one-dimensional model for the displacement and torsion of an elastic string starting from a cylindrical three-dimensional linearized prestressed elastic body with small diameter. The prestress is due to the prior elastic deformation of an isotropic, homogenous, elastic body. We deduce the scaling of forces by a formal asymptotic expansion. Then we prove that the family of solutions of three-dimensional problems converges to a limit that is the unique solution of the string model. Coefficients of the string model depend on the three-dimensional elasticity coefficients and the tension due to the predeformation.     

On summability of pairs of convolution sequences of probability measures on locally compact semigroups

In this paper we study the problem of convergence in the weak and the vague topology of the sequence

$$\left( {\mathop \Sigma \limits_{i = 1}^\infty \mathop \Sigma \limits_{j = 1}^\infty a_{ij}^{(n)} \mu ^i *v^j ,n \in \mathbb{N}} \right)$$     

Estimates on solutions of some new nonlinear retarded Volterra–Fredholm type integral inequalities

Some new explicit bounds on solutions to a class of new nonlinear retarded Volterra–Fredholm type integral inequalities are established, which can be used as effective tools in the study of certain integral equations. Applications examples are also indicated.     

Polyhedral magnetite nanocrystals with multiple facets: facile synthesis, structural modelling, magnetic properties and application for high capacity lithium storage

Polyhedral magnetite nanocrystals with multiple facets were synthesised by a low temperature hydrothermal method. Atomistic simulation and calculations on surface attachment energy successfully predicted the polyhedral structure of magnetite nanocrystals with multiple facets. X-ray diffraction, field emission scanning electron microscopy, and high resolution transmission microscopy confirmed the crystal structure of magnetite, which is consistent with the theoretical modelling. The magnetic property measurements show the superspin glass state of the polyhedral nanocrystals, which could originate from the nanometer size of individual single crystals. When applied as an anode material in lithium ion cells, magnetite nanocrystals demonstrated an outstanding electrochemical performance with a high lithium storage capacity, a satisfactory cyclability, and an excellent high rate capacity.