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We demonstrate experimentally and theoretically the presence of the post-collision interaction (PCI) effect in sulfur KL_{2,3}L_{2,3} Auger electron spectra measured in the gas-phase thiophene and in solid-state organic polymers: polythiophene (PT) and poly(3-hexylthiophene-2,5-diyl), commonly known as P3HT. PCI manifests itself through a distortion and a blueshift of the normal Auger S KL_{2,3}L_{2,3} spectrum when S 1s ionization occurs close to the ionization threshold. Our investigation shows that the PCI-induced shift of the Auger spectra is stronger in the solid-state polymers than in the gas-phase organic molecule. Theoretical modeling within the framework of the eikonal approximation provides good agreement with the experimental observations. In a solid medium, two effects influence the interaction between the photoelectron and the Auger electron. In detail, stronger PCI in the polymers is attributed to the photoelectron scattering in the solid, which overcompensates the polarization screening of electron charges which causes a reduction of the interaction. Our paper demonstrates the general nature of the PCI effect occurring in different media.

The present work addresses the quantitative structure–antioxidant activity relationship in a series of 148 sulfur-containing alkylphenols, natural phenols, chromane, betulonic and betulinic acids, and 20-hydroxyecdysone using GUSAR2019 software. Statistically significant valid models were constructed to predict the parameter logk7, where k7 is the rate constant for the oxidation chain termination by the antioxidant molecule. These results can be used to search for new potentially effective antioxidants in virtual libraries and databases and adequately predict logk7 for test samples. A combination of MNA- and QNA-descriptors with three whole molecule descriptors (topological length, topological volume, and lipophilicity) was used to develop six statistically significant valid consensus QSPR models, which have a satisfactory accuracy in predicting logk7 for training and test set structures: R2TR > 0.6; Q2TR > 0.5; R2TS > 0.5. Our theoretical prediction of logk7 for antioxidants AO1 and AO2, based on consensus models agrees well with the experimental value of the measure in this paper. Thus, the descriptor calculation algorithms implemented in the GUSAR2019 software allowed us to model the kinetic parameters of the reactions underlying the liquid-phase oxidation of organic hydrocarbons.

Abstract A new type of dipole plasmon excitations in colloidal highly doped ZnO nanocrystals has been studied by means of many-body quantum mechanical approach. We demonstrate that in photodoped ZnO nanocrystals, the conduction band electrons are localized close to the surface and the plasmon oscillations are induced by their angular motion. The transition of this plasmon mode from classical to quantum regime is defined by the nanocrystal size. The size dependence of the resonance frequency which results from quantum effects is in remarkable agreement with experimental observations.

Using the GUSAR 2013 program, the quantitative structure–antioxidant activity relationship has been studied for 74 phenols, aminophenols, aromatic amines and uracils having lgk7 = 0.01–6.65 (where k7 is the rate constant for the reaction of antioxidants with peroxyl radicals generated upon oxidation). Based on the atomic descriptors (Quantitative Neighborhood of Atoms (QNA) and Multilevel Neighborhoods of Atoms (MNA)) and molecular (topological length, topological volume and lipophilicity) descriptors, we have developed 9 statistically significant QSAR consensus models that demonstrate high accuracy in predicting the lgk7 values for the compounds of training sets and appropriately predict lgk7 for the test samples. Moderate predictive power of these models is demonstrated using metrics of two categories: (1) based on the determination coefficients R2 (R2TSi, R20, Q2(F1), Q2(F2), RmTSi2¯) and based on the concordance correlation coefficient (CCC)); or (2) based on the prediction lgk7 errors (root mean square error (RMSEP), mean absolute error (MAE) and standard deviation (S.D.)) The RBF-SCR method has been used for selecting the descriptors. Our theoretical prognosis of the lgk7 for 8-PPDA, a known antioxidant, based on the consensus models well agrees with the experimental value measure in the present work. Thus, the algorithms for calculating the descriptors implemented in the GUSAR 2013 program allow simulating kinetic parameters of the reactions underling the liquid-phase oxidation of hydrocarbons.

The aim is to analyze transients in inter-aircraft navigation system with hierarchical timing that com.prises the sequential rank override that determines access sequence to a single com.munication channel. On the analysis of specific cases of changing the stru.cture of user connections (reconfigurations) refined rank calculation function and local synchronizing user select function at each step of work. As result the transients gain finiteness that provides the mobile units collaboration stability under the reconfiguration.