C D : a computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density

A program to compute many functions dependent on the electron density ρ(r) from the results of ab initio molecular calculations is presented. The program allows the generation of different one-, two-, and three-dimensional grids for further graphical representation or numerical analysis. Other options like extracting separate atom contributions to the function computed or locating maximum and minimum values are also implemented. A number of illustrative applications regarding different ρ(r)-dependent functions are presented and the performance and portability of the program is discussed.     

<Emphasis FontCategory="NonProportional">L</Emphasis>-Matrices and solvability of linear complementarity problems by a linear program-Matrices and solvability of linear complementarity problems by a linear program

The classes ofL ₁-matrices,L ₂-matrices,L ₃-matrices andW-matrices are introduced to study solvability of a linear complementarity problem via solving a linear program. Three sufficient conditions are presented to guarantee that a linear complementarity problem is solvable via a linear program. The new sufficient conditions are weaker than the ones introduced by Mangasarian. This fact is also illustrated by an example. Partially supported by NSFC. This author is also with College of Business Administration of Human University as a Lotus chair professor.     

A new technique for obtaining the activation energy distribution of a relaxing system

This paper describes a robust and fast fitting procedure applicable for relaxing processes that cannot be understood as a discrete sum of single processes but require an activation energy distribution. The method is based on a set of closed-form expressions that allow the computation of the relaxation parameters directly from the isochronal curves obtained experimentally. The usefulness of this method is checked by analyzing the isochronal curves given by a theoretical energy distribution and the magnetic disaccommodation spectra observed in yttrium iron garnet (YIG) samples. PACS 02.60.Ed; 75.60.Lr; 75.50.Gg     

Dihydropyridine-based MCRs. New reaction pathways in the interaction with ethyl glyoxalate and non-aromatic amines

The Lewis acid-catalyzed interaction of dihydropyridines with ethyl glyoxalate and primary aliphatic amines yields, depending on the reaction conditions, bicyclic aminals or rearranged tetrahydropyridines in one-pot multicomponent reactions.     

On the evolution of sharp fronts for the quasi‐geostrophic equation

We consider the problem of the evolution of sharp fronts for the surface quasi‐geostrophic (QG) equation. This problem is the analogue to the vortex patch problem for the two‐dimensional Euler equation. The special interest of the quasi‐geostrophic equation lies in its strong similarities with the three‐dimensional Euler equation, while being a two‐dimen‐sional model. In particular, an analogue of the problem considered here, the evolution of sharp fronts for QG, is the evolution of a vortex line for the three‐dimensional Euler equation. The rigorous derivation of an equation for the evolution of a vortex line is still an open problem. The influence of the singularity appearing in the velocity when using the Biot‐Savart law still needs to be understood. We present two derivations for the evolution of a periodic sharp front. The first one, heuristic, shows the presence of a logarithmic singularity in the velocity, while the second, making use of weak solutions, obtains a rigorous equation for the evolution explaining the influence of that term in the evolution of the curve. Finally, using a Nash‐Moser argument as the main tool, we obtain local existence and uniqueness of a solution for the derived equation in the C^∞ case. © 2004 Wiley Periodicals, Inc.     

Quasi-free divisors and duality

We prove a duality theorem for some logarithmic $\text{D}$-modules associated with a class of divisors. We also give some results for the locally quasi-homogeneous case. To cite this article: F.J. Castro-Jiménez, J.M. Ucha-Enr??quez, C. R. Acad. Sci. Paris, Ser. I 338 (2004).     

Simultaneous determination of cloramphenicol, salicylic acid and resorcinol by capillary zone electrophoresis and its application to pharmaceutical dosage forms

This study demonstrates the separation of active ingredients in acne formulations (salicylic acid, cloramphenicol and resorcinol in presence of azulene) by capillary zone electrophoresis. Factors affecting their separations were the buffer pH and concentration, applied voltage, sample preparation, and presence of additives. Optimun results were obtained with a 50 mM sodium tetraborate-50 mM sodium phosphate, pH 9.0. The carrier electrolyte gave baseline separation with good resolution, short migration times (<6 min), great reproducibility and accuracy. Calibration plots were linear over at least three orders of magnitude of analyte concentrations, the lower limits of detection being within the range 0.39-1.25 μg ml⁻¹. The procedure was fast and reliable and commercial pharmaceuticals could be analysed without prior sample clean-up procedure.     

A simple Markov chain structure for the evolution of credit ratings

We focus on continuous Markov chains as a model to describe the evolution of credit ratings. In this work it is checked whether a simple, tridiagonal type of generator provides a good approximation to a general one. Three different tridiagonal approximations are proposed and their performance is checked against two generators, corresponding to a volatile and a stable period, respectively. Copyright © 2007 John Wiley & Sons, Ltd.     

A transport model for the evolution of urban systems

When comparing an urban system to an elasto-plastic lattice, an analogy to the solid state of matter can be exploited using the concepts of the band theory similarly. Thereafter, the population dynamics – in a region of certain stability in the state space and within appropriate energy bands – can be described in terms of Cellular Automata, with two mobile agents or pseudo particles: the inhabitant (representative of an average individual) and the recurson (representative of its multidimensional resources). As in the solid state, transition rules take the form of two coupled transport equations, comprising the terms equivalent to the generation-recombination and circulation processes. The first process can be compared to a predator–prey growth model, typical of Ecology; whereas the circulation process – composed of a drift component and a diffusion component – should be compared to the concentration-sprawl demographic balance seen in urban occupation and dynamics. Thus, it needs to be defined and determined an urban potential function, an equivalent population charge, mobility and diffusion parameters, as well as net growth factors. This analogy, discussed within the context of a case study for Great Mendoza, plausibly explains the varied growth rates of the political departments, as well as the principal urban trends for spatial occupation.     

Estimation of the aggregation number and core radius of microemulsions

Summary A simple working method for the estimation of the aggregation numbers and core radii from weight measurements of sodium bis-2-ethylhexylsulphosuccinate (aerosol-OT orAOT)/decane/water microemulsions of several compositions is proposed.Starting out from the hypotheses that (i) the density of the water inside the droplets is the same as that of free water, (ii) all the surfactant is localized as interface, and (iii) the penetration of the organic phase into the interface is negligible, values for the aggregation number and core radii comparable to those determined using more sophisticated methods were obtained.The results/methodological simplicity ratio may be of great advantage in kinetic work on reaction mechanisms in microemulsions.

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Abschätzung von Aggregationszahl und Radius von Mikroemulsionen

Zusammenfassung Es wird eine einfache Methode zur Abschätzung von Aggregationszahl und Core-Radius von Mikroemulsionen aus Gewichtsmessungen von Natriumbis-2-ethylhexylsulphosuccinat (aerosol-OT oderAOT)/Decan/Wasser-Mikroemulsionen verschiedener Zusammensetzung vorgeschlagen. Unter den Annahmen, daß (i) die Dichte von Wasser innerhalb der Aggregationen die gleiche als bei freiem Wasser ist, (ii) das ganze Emulsionsmittel in der Grenzfläche vorliegt und (iii) das Eindringen der organischen Phase in die Grenzfläche vernachlässigbar ist, können Werte für Aggregationszahlen und Core-Radien erhalten werden, die durchaus mit entsprechenden Werten aus aufwendigeren Methoden vergleichbar sind. Das Leistungsverhältnis (Ergebnisse/geringer Aufwand) ist sehr vorteilhaft und macht die Methode für kinetische Arbeiten zur Bestimmung von Reaktionsmechanismen in Mikroemulsionen interessant.