Composition-closed ?-groups of almost-piecewise-linear functions

In the present work, we shall construct some non-essential H-closed epireflections of W that are not comparable with any other known H-closed epireflections of W other than the divisible hull and the epicompletion. We show first that the free objects in any H-closed epireflective subcategory must be closed under composition (see Section 2 for a precise definition), and that any epic extension of a free W-object on n generators that is closed under composition is actually the free object on n generators in some H-closed epireflective subcategory of W. We then apply these results to certain ?-groups of almost-piecewise-linear Baire functions on R. By definition, a function f:R→R is almost-piecewise-linear if there is a finite point set S⊂R such that f is piecewise-linear on the complement of any neighborhood of S.     

Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling

Nowadays nanotechnology is one of the most promising areas of science. The number and quantity of synthesized nanomaterials increase exponentially, therefore it is reasonable to expect that comprehensive risk assessment based only on empirical testing of all novel engineered nanoparticles (NPs) will very soon become impossible. Hence, the development of computational methods complementary to experimentation is very important. Quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models widely used in pharmaceutical chemistry and environmental science can also be modified and adopted for nanotechnology to predict physico-chemical properties and toxicity of empirically untested nanomaterials. All QSPR/QSAR modelling activities are based on experimentally derived data. It is important that, within a given data set, all values should be consistent, of high quality and measured according to a standardized protocol. Unfortunately, the amount of such data available for engineered nanoparticles in various data sources (i.e. databases and the literature) is very limited and seldom measured with a standardized protocol. Therefore, we have proposed a framework for collecting and evaluating the existing data, with the focus on possible applications for computational evaluation of properties and biological activities of nanomaterials.     

On the effect of anharmonicity in the H+H2 reaction

Close-coupling calculations in natural collision coordinates on the reactive scattering of H + H₂ are reported. A procedure for allowing for anharmonic motion perpendicular to the reaction path is described. The results suggest that the discrepancy between results obtained by Wu and Levine [1] and by other workers is not due to a failure of their method but to their neglect of anharmonic terms in the potential surface.