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.     

Resonant light delay in GaN with ballistic and diffusive propagation

We report on a strong delay in light propagation through bulk GaN, detected by time-of-flight spectroscopy. The delay increases resonantly as the photon energy approaches the energy of a neutral-donor bound exciton (BX), resulting in a velocity of light as low as 2100 km/s. In the close vicinity of the BX resonance, the transmitted light contains both ballistic and diffusive components. This phenomenon is quantitatively explained in terms of optical dispersion in a medium where resonant light scattering by the BX resonance takes place in addition to the polariton propagation.     

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...     

Quasi-SMILES: quantitative structure–activity relationships to predict anticancer activity

Molecular Diversity - Reliable prediction of anticancer potential of different substances for different cells using unambiguous algorithms is attractive alternative of experimental investigation of...