Poletskiĭ Type Inequality for Mappings from the Orlicz-Sobolev Classes

We study the distortion of \(p\)-module under non-homeomorphic mappings \(f\) from Orlicz-Sobolev classes \(W^{1,\varphi }_\mathrm{loc}\) and established a strengthened form of Poletskii’s inequality. This inequality was known for quasiregular mappings and conformal moduli. In addition, our estimates involve the \(p\)-outer dilatation (instead of the classical inner dilatation) and the multiplicity function. In the case of the planar domains, the condition \(f\in W^{1,\varphi }_\mathrm{loc}\) can be replaced by \(f\in W^{1,1}_\mathrm{loc}\).     

Crystal structure and interaction dependence of the crystal-melt interfacial free energy

We examine via molecular simulation the dependence of the crystal-melt interfacial free energy gamma on molecular interaction and crystal structure (fcc vs bcc) for systems interacting with inverse-power repulsive potentials, u(r)=epsilon(sigma/r)(n), 6< or =n< or =100. Both the magnitude and anisotropy of gamma are found to increase as the range of the potential increases. Also we find that gamma(bcc)相似文献   

Synthesis and molecular structure of spirocyclic 2-oxindole derivatives of 2-amino-4H-pyran condensed with the pyrazolic nucleus

4,3′-Spiro[(6-amino-5-R-3-methyl-2H,4H-pyrano[2,3-c]pyrazolo)-2′-oxindoles] were synthesized based on the three-component condensation of isatins with 3-methyl-pyrazolone-5 and respective methylene active nitriles in the presence of basic catalysts. The molecular structure of the resulting compounds was proved unambiguously by X-ray diffraction.     

Design and validation of an STR hexaplex assay for DNA profiling of grapevine cultivars

Although the analysis of length polymorphism at STR loci has become a method of choice for grape cultivar identification, the standardization of methods for this purpose lags behind that of methods for DNA profiling in human and animal forensic genetics. The aim of this study was thus to design and validate a grapevine STR protocol with a practically useful level of multiplexing. Using free bioinformatics tools, published primer sequences, and nucleotide databases, we constructed and optimized a primer set for the simultaneous analysis of six STR loci (VVIi51, scu08vv, scu05vv, VVMD17, VrZAG47, and VrZAG83) by multiplex PCR and CE with laser‐induced fluorescence, and tested it on 90 grape cultivars. The new protocol requires subnanogram quantities of the DNA template and enables automated, high‐throughput genetic analysis with reasonable discriminatory power. As such, it represents a step toward further standardization of grape DNA profiling.     

Fast Efficient and General PASE Approach to Medicinally Relevant 4H,5H‐Pyrano‐[4,3‐b]pyran‐5‐one and 4,6‐Dihydro‐5H‐pyrano‐[3,2‐c]pyridine‐5‐one Scaffolds

The general ‘on‐solvent’ PASE approach was found to be medicinally relevant for 4H,5H‐pyrano[4,3‐b]pyran‐5‐one and 4,6‐dihydro‐5H‐pyrano[3,2‐c]pyridine‐5‐one scaffolds. Ammonium acetate‐catalyzed multicomponent reaction of aldehydes and two different C–H acids in the presence of small amounts of EtOH results in fast (3 – 15 min) and efficient formation of scaffolds, promising for many diverse oriented medical applications.     

Geometric and electronic structures of silicon fluorides (N = 4 – 6) and potential energy surfaces for dissociation reactions → SiF4 + F– and → + F–

The geometric and electronic structures of a series of silicon fluorides (n = 4 ? 6) were computationally studied with the aid of density functional theory (DFT) method with B3LYP and M06‐2X functionals and coupled cluster (CCSD and CCSD(T)) methods with 6‐311++G(d,p) basis set. The nature of the Si‐F bonds in these compounds was analyzed in the framework of the natural bond orbital theory and natural resonance theory. Energy characteristics (heats of reactions and energy barriers) of the dissociation reactions → SiF₄ + F^– and → + F^– were calculated using the DFT and CCSD methods. The potential energy surface of elimination of a fluoride anion from has a specific topology with valley‐ridge inflection points corresponding to bifurcations of the minimal energy reaction path. © 2016 Wiley Periodicals, Inc.     

A 2H NMR study of order and dynamics in the cubic I1 phase of the dodecyltrimethylammonium chloride/water system

The micellar cubic phase I₁ of the dodecyltrimethylammonium chloride (C₁₂TACl)/water system has been studied by ²H NMR spectroscopy. Relaxation rates of selectively deuteriated surfactant were measured at several frequencies down to 0.5 MHz in the temperature range 25-61°C. The results are interpreted within models for the reorientational dynamics in I1 phases and it is concluded that the remaining order after surface diffusion and aggregate rotation is small and does not vary substantially with temperature. The results are discussed in relation to the two prevailing models for the structure of these phases as suggested (separately) by Fontell and Vargas. At 0°C the ²H NMR spectrum from perdeuteriated n-dodecane solubilized in this phase shows static quadrupole splittings with a magnitude that is in good agreement with the results obtained from the analysis of the relaxation data.     

Thermochemistry of drugs: experimental and theoretical study of analgesics

Structural Chemistry - Acetanilides are broadly used in the pharmaceutical industry. Thermochemical data on vapor pressures, solid-gas, liquid-gas, and solid-liquid phase transitions, as well as on...