Photoabsorption and photofragmentation of isolated cationic silver cluster-tryptophan hybrid systems

We present a theoretical study of the size and structure selective absorption properties of cationic silver cluster-tryptophan Trp-Ag(n)(+) (n = 2-5,9) hybrid systems supported by photofragmentation experiments. Our time-dependent density functional theory calculations provide insight into the nature of excitations in interacting nanoparticle-biomolecule subunits and allow to determine characteristic spectral features as fingerprints of two different classes of structures: charge solvated and zwitterionic. Moreover, different types of charge transfer transitions have been identified. Charge transfer from pi system of tryptophan to silver cluster occurs for charge solvated structures while charge transfer from silver to the NH(3) (+) group takes place for zwitterionic structures. This has been confirmed by experimentally measured photofragmentation channels and molecular dynamics simulations. Our findings provide fundamental insight into the structure- and size-dependent mechanism responsible for the enhanced absorption and emission in nanoparticle-biomolecular hybrid systems.     

Homonuclear long-range correlation spectra from HMBC experiments by covariance processing

We present a new application of covariance nuclear magnetic resonance processing based on 1H--13C-HMBC experiments which provides an effective way for establishing indirect 1H--1H and 13C--13C nuclear spin connectivity at natural isotope abundance. The method, which identifies correlated spin networks in terms of covariance between one-dimensional traces from a single decoupled HMBC experiment, derives 13C--13C as well as 1H--1H spin connectivity maps from the two-dimensional frequency domain heteronuclear long-range correlation data matrix. The potential and limitations of this novel covariance NMR application are demonstrated on two compounds: eugenyl-beta-D-glucopyranoside and an emodin-derivative.     

On Weakly Formulated Sylvester Equations and Applications

We use a “weakly formulated” Sylvester equation

A quadratic programming approach to the Randić index

Let G(k, n) be the set of connected graphs without multiple edges or loops which have n vertices and the minimum degree of vertices is k. The Randi? index χ = χ(G) of a graph G   is defined by χ(G)=_∑(uv)(_δuδv)^-1/2$\chi (G)={\sum }_{(\mathit{uv})}({\delta }_u{\delta }_v{)}^{-1/2}$, where δ_u is the degree of vertex u and the summation extends over all edges (uv) of G. Caporossi et al. [G. Caporossi, I. Gutman, P. Hansen, Variable neighborhood search for extremal graphs IV: Chemical trees with extremal connectivity index, Computers and Chemistry 23 (1999) 469–477] proposed the use of linear programming as one of the tools for finding the extremal graphs. In this paper we introduce a new approach based on quadratic programming for finding the extremal graphs in G(k, n) for this index. We found the extremal graphs or gave good bounds for this index when the number n_k of vertices of degree k is between n − k and n. We also tried to find the graphs for which the Randi? index attained its minimum value with given k (k ? n/2) and n. We have solved this problem partially, that is, we have showed that the extremal graphs must have the number n_k of vertices of degree k less or equal n − k and the number of vertices of degree n − 1 less or equal k.     

On the difference equationx_{n + 1} = \frac{{a + bx_{n - k} - cx_{n - m} }}{{1 + g(x_{n - 1} )}}

In this paper we consider the difference equation $$x_{n + 1} = \frac{{a + bx_{n - k} - cx_{n - m} }}{{1 + g(x_{n - 1} )}},$$ wherea, b, c are nonegative real numbers,k, l, m are nonnegative integers andg(x) is a nonegative real function. The oscillatory and periodic character, the boundedness and the stability of positive solutions of the equation is investigated. The existence and nonexistence of two-period positive solutions are investigated in details. In the last section of the paper we consider a generalization of the equation.     

Lie Superalgebras and Irreducibility of $$A_1^{(1)}$$ –Modules at the Critical Level

We introduce the infinite-dimensional Lie superalgebra and construct a family of mappings from a certain category of –modules to the category of –modules at the critical level. Using this approach, we prove the irreducibility of a large family of –modules at the critical level parameterized by . As a consequence, we present a new proof of irreducibility of certain Wakimoto modules. We also give natural realizations of irreducible quotients of relaxed Verma modules and calculate characters of these representations. Partially supported by the MZOS grant 0037125 of the Republic of Croatia     

Preparation of an ion-selective electrode by chemical treatment of copper wire for the measurement of copper(II) and iodide by batch and flow-injection potentiometry

The preparation of an ion-selective electrode by chemical treatment of copper wire and its application for the measurements of copper (II) and iodide ions is described. The proposed reaction mechanism at the sensing surface, which explains the response of the electrode to Cu²⁺ and iodide ions, is discussed. The prepared electrode was suitable for direct potentiometric measurements of iodide and copper (II) in batch experiments down to concentrations of 1 × 10^–5 mol L^–1. A tubular electrode, prepared in the same way, may be used as a potentiometric sensor in a flow-injection analysis for Cu (II) and/or iodide determinations.     

Multiple ionization of argon in coincidence with projectile ions in 60–120 MeV Si q+-Ar collisions

A projectile ion-recoil ion coincidence technique has been employed to study the multiple ionization and the charge transfer processes in collisions of 60–120 MeV Si ^q+ (q = 4−14) ions with neutral argon atoms. The relative contribution of different ionization channels, namely; direct ionization, electron capture and electron loss leading to the production of slow moving multiply charged argon recoil ions have been investigated. The data reported on the present collision system result from a direct measurement in the considered impact energy for the first time. The total ionization cross-sections for the recoil ions are shown to scale as q ^1.7/E _p ^0.5 , where E _p is the energy in MeV of the projectile and q its charge state. The recoil fractions for the cases of total- and direct ionizations are found to decrease with increasing recoil charge state j. The total ionization fractions of the recoils are seen to depend on q and to show the presence of a ‘shell-effect’ of the target. Further, the fractions are found to vary as 1/j ² upto j = 8+. The average recoil charge state 〈j〉 increases slowly with q and with the number of lost or captured electrons from or into the projectile respectively. The projectile charge changing cross-sections σ _qq′ are found to decrease with increasing q for loss ionization and to increase with q for direct-and capture ionization processes respectively. The physics behind various scaling rules that are found to follow our data for different ionization processes is reviewed and discussed.