Microscopic theory of vitrification of metallic solutions

A Green's function technique is developed for describing compositional ordering and vitrification of solid solutions with arbitrary composition. It is shown that the proposed approach is related with the standard theory of ordering of regular solid solutions. Peculiarities of the diagrammatic technique are studied. Explicit expressions are derived for the spectrum of solitary excitations, which are responsible for the ordering. Equations are derived for determining the temperature-concentration dependences of the compositional order parameter, the vitrification parameter, and the chemical potential.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 60–65, May, 1991.     

Anisotropy of optical phonons in semiconductor superlattices: Raman scattering experiments

Experiments on Raman scattering in the “forward” geometry, permitting observation of anisotropy of the optical phonons, are performed on specially prepared short-period GaAs/AlAs superlattice structures with the substrates removed and the surfaces covered with an antireflective layer. The experimental data agree well with the computational results obtained for the angular dispersion of optical phonons in superlattices on the basis of a modified continuum model. Pis’ma Zh. éksp. Teor. Fiz. 68, No. 1, 50–55 (10 July 1998)     

QSPR Modeling of the Reactivity Parameters of Monomers in Radical Copolymerizations

For a series of monomers, QSPR test analysis is performed by optimizing the correlation weights of the local invariants of molecular graphs representing monomer structures in order to construct models of the reactivity parameters of monomers Q and e. This approach may be used as a tool in reactivity predictions for monomers for which no experimental data on Q and e are available.Original Russian Text Copyright © 2004 by A. A. Toropov, V. O. Kudyshkin, N. L. Voropaeva, I. N. Ruban, and S. Sh. Rashidova__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 6, pp. 994–998, November–December, 2004.     

Extended molecular connectivity: Prediction of boiling points of alkanes

It is shown that extended molecular connectivity may be used for “structure-property” studies. The statistical parameters of the correlation relations of boiling points with extended molecular connectivity indices found for a sample of alkanes (n = 74) are the following: the best two-parameter correlation r = 0.9948, s = 4.7; the best three-parameter correlation r = 0.9971, s = 3.5. Translated fromZhurnal Strukturnoi Khimii, Vol. 38, No. 6, pp. 1154–1159, November–December, 1997.     

QSPR Modeling of Gibbs Free Energy of Organic Compounds by Weighting of Nearest Neighboring Codes

We examine the encoding of chemical structure of organic compounds by Labeled Hydrogen-Filled Graphs (LHFGs). Quantitative Structure-Property Relationships (QSPR) for a representative set of 150 organic molecules have been derived by means of the optimization of correlation weights of local invariants of the LHFGs. We have tested as local invariants Morgan extended connectivity of zero- and first order, numbers of path of length 2 (P2) and valence shells of distance of 2 (S2) associated with each atom in the molecular structure, and the Nearest Neighboring Codes (NNC). The best statistical characteristics for the Gibbs free energy has been obtained for the NNC weighting. Statistical parameters corresponding to this model are the following n = 100, r² = 0.9974, s = 5.136 kJ/mol, F = 38319 (training set); n = 50, r² = 0.9990, s = 3.405 kJ/mol, F = 48717 (test set). Some possible further developments are pointed out.     

Two-Dimensional Excitons in Multiple GaN/AlN Monolayer Quantum Wells

JETP Letters - The decay kinetics of low-temperature exciton photoluminescence in a heterostructure with multiple GaN/AlN monolayer quantum wells, which is prepared by molecular beam epitaxy, is...     

Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization

The Index of Ideality of Correlation (IIC) is a new criterion of the predictive potential for quantitative structure–property/activity relationships. The value of the IIC is a mathematical function sensitive to the value of the correlation coefficient and dispersion (expressed via mean absolute error). The IIC has been applied to develop QSAR models for skin sensitization achieving good predictive potential. The ‘ideal correlation’ is based on elementary fragments of simplified molecular input-line entry system (SMILES) and on the taking into account of the total numbers of nitrogen, oxygen, sulphur and phosphorus in the molecule.     

QSAR models for biocides: The example of the prediction of Daphnia magna acute toxicity

ABSTRACT

Biocides are multi-component products used to control undesired and harmful organisms able to affect human or animal health or to damage natural and manufactured products. Because of their widespread use, aquatic and terrestrial ecosystems could be contaminated by biocides. The environmental impact of biocides is evaluated through eco-toxicological studies with model organisms of terrestrial and aquatic ecosystems. We focused on the development of in silico models for the evaluation of the acute toxicity (EC₅₀) of a set of biocides collected from different sources on the freshwater crustacean Daphnia magna, one of the most widely used model organisms in aquatic toxicology. Toxicological data specific for biocides are limited, so we developed three models for daphnid toxicity using different strategies (linear regression, random forest, Monte Carlo (CORAL)) to overcome this limitation. All models gave satisfactory results in our datasets: the random forest model showed the best results with a determination coefficient r² = 0.97 and 0.89, respectively, for the training (TS) and the validation sets (VS) while linear regression model and the CORAL model had similar but lower performance (r² = 0.83 and 0.75, respectively, for TS and VS in the linear regression model and r² = 0.74 and 0.75 for the CORAL model).