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We present the results of terahertz generation studies under excitation via femtosecond lasers pulses epitaxial films of InAs, which were synthesized on semi-insulating and highly doped GaAs substrates. It is shown that a terahertz emitter based on epitaxial InAs film grown on a heavily doped GaAs n-type substrate, has the same terahertz generation efficiency as the InAs-film emitter grown on a semi-isolating GaAs substrate, but it has a significantly better spectral resolution, which is mainly determined by the parameters of the optical delay line and the femtosecond laser's stability. Keywords: coherent terahertz emitter, InAs epitaxial film, molecular beam epitaxy

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© 2017, Springer International Publishing AG. Generative topographic mapping (GTM) approach is used to visualize the chemical space of organic molecules (L) with respect to binding a wide range of 41 different metal cations (M) and also to b uild predictive models for stability constants (logK) of 1:1 (M:L) complexes using “density maps,” “activity landscapes,” and “selectivity landscapes” techniques. A two-dimensional map describing the entire set of 2962 metal binders reveals the selectivity and promiscuity zones with respect to individual metals or groups of metals with similar chemical properties (lanthanides, transition metals, etc). The GTM-based global (for entire set) and local (for selected subsets) models demonstrate a good predictive performance in the cross-validation procedure. It is also shown that the data likelihood could be used as a definition of the applicability domain of GTM-based models. Thus, the GTM approach represents an efficient tool for the predictive cartography of metal binders, which can both visualize their chemical space and predict the affinity profile of metals for new ligands.

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© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, WeinheimIn this work, we report QSPR modeling of the free energy ΔG of 1 : 1 hydrogen bond complexes of different H-bond acceptors and donors. The modeling was performed on a large and structurally diverse set of 3373 complexes featuring a single hydrogen bond, for which ΔG was measured at 298 K in CCl4. The models were prepared using Support Vector Machine and Multiple Linear Regression, with ISIDA fragment descriptors. The marked atoms strategy was applied at fragmentation stage, in order to capture the location of H-bond donor and acceptor centers. Different strategies of model validation have been suggested, including the targeted omission of individual H-bond acceptors and donors from the training set, in order to check whether the predictive ability of the model is not limited to the interpolation of H-bond strength between two already encountered partners. Successfully cross-validating individual models were combined into a consensus model, and challenged to predict external test sets of 629 and 12 complexes, in which donor and acceptor formed single and cooperative H-bonds, respectively. In all cases, SVM models outperform MLR. The SVM consensus model performs well both in 3-fold cross-validation (RMSE=1.50 kJ/mol), and on the external test sets containing complexes with single (RMSE=3.20 kJ/mol) and cooperative H-bonds (RMSE=1.63 kJ/mol).

© 2016 Wiley-VCH Verlag GmbH & Co. KGaA.Halogen bonding (XB) strength assesses the ability of an electron-enriched group to be involved in complexes with polarizable electrophilic halogenated or diatomic halogen molecules. Here, we report QSPR models of XB of particular relevance for an efficient screening of large sets of compounds. The basicity is described by pKBI2, the decimal logarithm of the experimental 1 : 1 (B :I2) complexation constant K of organic compounds (B) with diiodine (I2) as a reference halogen-bond donor in alkanes at 298K. Modeling involved ISIDA fragment descriptors, using SVM and MLR methods on a set of 598 organic compounds. Developed models were then challenged to make predictions for an external test set of 11 polyfunctional compounds for which unambiguous assignment of the measured effective complexation constant to specific groups out of the putative acceptor sites is not granted. At this stage, developed models were used to predict pKBI2 of all putative acceptor sites, followed by an estimation of the predicted effective complexation constant using the ChemEqui program. The best consensus models perform well both in cross-validation (root mean squared error RMSE=0.39-0.47logKBI2 units) and external predictions (RMSE=0.49). The SVM models are implemented on our website (http://infochim.u-strasbg.fr/webserv/VSEngine.html) together with the estimation of their applicability domain and an automatic detection of potential halogen-bond acceptor atoms.

© 2016, Pleiades Publishing, Ltd.The necessity to transfer from the paper-based Dialectological Atlas of the Russian Language, published 30 years ago, to an electronic database is substantiated. This would make the information contained in the atlas available to a large number of users and ensure on-the-fly information retrieval, isogloss plotting, and finding dialects with a specified set of properties. It would also be possible to use state-of-the-art analytical tools for dialectological data, including mathematical methods, particularly cluster algorithms and multidimensional scaling, widely used in dialectometric studies in the West.

A new approach to the growth of diluted magnetic semiconductors with two dimensional electron gas in InAs quantum well has been developed. The method is based on molecular-beam epitaxy of coherent "hybrid" AlSb/InAs/(Zn,Mn)Te heterostructures with a III-V/II-VI interface inside. The giant Zeeman splitting of the InAs conduction band caused by exchange interaction with Mn2+ ions has been proved by measuring the microwave radiation induced spin polarized electric currents., Comment: 4 pages and 3 figures

The Tc -mapping method using low temperature scanning electron microscopy (LTSEM) has been developed to study the spatial distribution of the critical temperature in high temperature superconducting (HTSC) films with a spatial resolution approaching 2 μm. To achieve so high a spatial resolution, a numerical deconvolution method was applied that eliminated distorting effects associated with the thermal diffusion and with the contribution from the absorbed beam current. The Tc -mapping method was used to investigate modification by water of YBa2Cu3O7-x films grown on (100) MgO and (110) LaAIO3 substrates. The rate of modification of a [110]-oriented YBa2Cu3O7-x/LaAIO3 film is found to be 40 times that of a c-axis oriented YBa2Cu3O7-x/MgO epitaxial film. It is argued that water-initiated modification of the films results from penetration of hydrogen into the films, rather than from out-diffusion of oxygen.