Effects of substituents on molecular devices

The current–voltage characteristics of small aliphatic chains of alkanes, alkenes, alkynes, and oligophenylene‐ethylenes, with and without substituents and terminated in sulfur attached nanosized gold electrodes are determined using ab initio procedures for discrete and extended systems in a density functional theory‐Green function's approach where most of the chemistry is considered. It is found that the current–voltage characteristics of small molecules can be tailored by the addition of substituents. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

Network Simulation Method for the evaluation of perturbed supply chains on a finite horizon

Due to lead times and other delays in a chain, the Net Present Value (NPV) can be easily estimated if Laplace transforms in MRP models are employed. This leads to the estimation of NPV on an infinite horizon. However, for the simultaneous perturbations of several parameters in a supply chain and activities running on the finite horizon, NPV could be overestimated. Therefore, we suggest the parallel use of the Network Simulation Method (NSM) with the MRP theory to reduce these overestimations. This paper aims to present the NSM to evaluate supply chains on a finite horizon when stochastic behaviour of time delays and other perturbations of parameters are also essential, which is typical for food and drug supply chains. The circuit simulator NGSPICE, which was previously used by certain authors in thermodynamics, also evaluates the financial consequences of simultaneous perturbations in a finite chain. This approach holds better for the stochastic processes of simultaneous perturbations, compared to our results achieved using MRP theory without these corrections. As presented in the numerical example, the shorter the horizon and lower the interest rate, the more important it is to use the correction factors obtained from the NGSPICE simulator.

     

Meta-B-entacenes: new polycyclic aromatics incorporating two fused borepin rings

The synthesis of new boron-containing acenes (meta-B-entacenes) is reported. These compounds exhibit slightly non-planar core geometries with blue-shifted spectral properties and more negative electrochemical reduction potentials relative to known para isomers. Polarizable π-extended architectures were realized via cross-coupling procedures with chloro-functionalized precursors.     

High temperature powder diffraction and solid state DFT study of β‐cryolite (Na3AlF6)

Neutron and synchrotron powder diffraction data for β‐cryolite were collected within 550‐800(880) °C. Atomic coordinates of Al, F and Na atoms were obtained by both neutron Rietveld refinement and energy minimization in solid state at DFT level of theory. It was shown that although Rietveld refinements with fluorine atoms statically displaced from the 24e to the 96k special position of the Fm‐3m space group provide a reasonable fit to the experimental data, the refined structure differ from that obtained by the total energy minimization. The structure with the minimum of the total energy corresponds to the low temperature α‐phase with a zigzag arrangement of the polyhedra built around the Al and Na atoms. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Spin-lattice coefficients of Mn2+ in II–VI compounds

The spin-lattice coefficients of Mn²⁺ in CdTe and ZnTe have been measured. Our data allow us to evaluate the random stress distribution within the samples. Our results are compared with values obtained for Mn²⁺ in MgO and CaO.     

Spectral inequalities and G-functions

The results of Ostrowski on nonsingularity of matrices through diagonal dominance are generalized to the case of monotonic norms. From these results, combined with a basic theorem of Ky Fan, one obtains refinements and generalizations of the classical inequalities of Carleman and Schur.