ELECTRONIC STRUCTURE AND CHEMICAL BOND IN 9,9,10,10-TETRAETHYNYL-9,10- DIHYDRODISILAANTHRACENE

Journal of Structural Chemistry - Atomic and electronic structures of cyclic organosilicon compound 9,9,10,10-tetraethynyl-9,10-dihydrodisilaanthracene are studied by the density functional theory....     

Highly Proton-Conductive Zinc Metal-Organic Framework Based On Nickel(II) Porphyrinylphosphonate

The design of new solid-state proton-conducting materials is a great challenge for chemistry and materials science. Herein, a new anionic porphyrinylphosphonate-based MOF ( IPCE-1Ni ), which involves dimethylammonium (DMA) cations for charge compensation, is reported. As a result of its unique structure, IPCE-1Ni exhibits one of the highest value of the proton conductivity among reported proton-conducting MOF materials based on porphyrins (1.55×10⁻³ S cm⁻¹ at 75 °C and 80 % relative humidity).     

Stability of O3 + N2, O3 + O2 and O3 + CO2 double hydrates: DFT study

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Statistical Inference with Fractional Brownian Motion

We give a test between two complex hypothesis; namely we test whether a fractional Brownian motion (fBm) has a linear trend against a certain non-linear trend. We study some related questions, like goodness-of-fit test and volatility estimation in these models.     

Electrodynamic properties of nanoporous silicon in the range from terahertz to infrared frequencies

The dielectric response (conductivity and permittivity) spectra of a series of nanoporous silicon samples prepared by anodization of low-resistivity single-crystal silicon are measured, for the first time, using terahertz and IR spectroscopy in the frequency range 7–4000 cm^?1 at room temperature. The spectra obtained are analyzed in terms of the effective medium theory with a size-dependent dielectric response function of nanoinclusions and averaged dielectric characteristics of the surrounding medium. The geometric and dielectric characteristics of silicon nanoinclusions are determined. The dielectric properties of inclusions are found to be affected by nanosize effects, namely, carrier scattering at crystallite boundaries and a broadening of the band gap due to quantum confinement. The spectra of the samples prepared by adding iodine to the electrolyte exhibit a resonance at frequencies of 150–300 cm^?1. The nature of the resonance can be associated with the presence of chemisorbed iodine on the surface of porous silicon. Possible mechanisms responsible for the changes in broadband conductivity and permittivity spectra of single-crystal silicon upon transformation into a nanoporous structure are discussed.     

The influence of glass coating on the single domain wall potential in amorphous glass-coated Fe-based microwires

The effect of the glass coating on the single domain wall potential in amorphous glass-coated Fe-based microwire has been studied by the switching field distribution technique. The thermoactivated mechanism model is used to describe the thermally activated switching through the complex energy barrier in amorphous FeSiB microwires. Glass removal leads to the increase of the probability of the thermally activated switching pointing to the decrease of the energy barrier.     

Asymptotics of solutions of a system of linear inhomogeneous singularly perturbed differential equations

Solutions with asymptotics in integral and fractional powers of the parameter ? are constructed for the vector differential equation $$\varepsilon ^h \dot X = A(t,\varepsilon ) X + \varepsilon ^{\alpha _1 } p(t,\varepsilon ) \exp \left( {\varepsilon ^{ - h} \int\limits_0^t {\lambda (\tau )d\tau } } \right)$$ in the case of resonance and multiple spectrum of the limit matrix. $$\varepsilon ^h \dot X = A(t,\varepsilon ) X + \varepsilon ^{\alpha _1 } p(t,\varepsilon ) \exp \left( {\varepsilon ^{ - h} \int\limits_0^t {\lambda (\tau )d\tau } } \right)$$      

Fast 3D shape screening of large chemical databases through alignment-recycling

Background  

Large chemical databases require fast, efficient, and simple ways of looking for similar structures. Although such tasks are now fairly well resolved for graph-based similarity queries, they remain an issue for 3D approaches, particularly for those based on 3D shape overlays. Inspired by a recent technique developed to compare molecular shapes, we designed a hybrid methodology, alignment-recycling, that enables efficient retrieval and alignment of structures with similar 3D shapes.     

Adsorption studies of organosubstituted laminated silicates

The hysteresis of sorptive deformation of sorbents has been studied for the first time. Based on the results obtained, it is assumed that the deformation of sorbents could be the universal reason for the sorptive hysteresis.For Part 1, see Ref. 1.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1477–1479, August, 1995.