A parameter-free smoothness indicator for high-resolution finite element schemes

This paper presents a postprocessing technique for estimating the local regularity of numerical solutions in high-resolution finite element schemes. A derivative of degree p ≥ 0 is considered to be smooth if a discontinuous linear reconstruction does not create new maxima or minima. The intended use of this criterion is the identification of smooth cells in the context of p-adaptation or selective flux limiting. As a model problem, we consider a 2D convection equation discretized with bilinear finite elements. The discrete maximum principle is enforced using a linearized flux-corrected transport algorithm. The deactivation of the flux limiter in regions of high regularity makes it possible to avoid the peak clipping effect at smooth extrema without generating spurious undershoots or overshoots elsewhere.     

Decacyclene Radical Anions Showing Strong Low‐energy Intramolecular Absorption and Magnetic Coupling of Spins in a Hexagonal Network

Two salts of the aromatic hydrocarbon decacyclene, {cryptand[2.2.2](Cs⁺)} (decacyclene^.?) ( 1 ) and {Bu₃MeP⁺}(decacyclene^.?) ( 2 ), were obtained. In both salts, decacyclene^.? radical anions formed channels occupied by cations. However, corrugated hexagonal decacyclene^.? layers could be outlined in the crystal structure of 1 with several side‐by‐side C???C approaches. The decacyclene^.? radical anions showed strong distortion in both salts, deviating from the C₃ symmetry owing to the repulsion of closely arranged hydrogen atoms and the Jahn‐Teller effect. Radical anions showed intense unusually low energy absorption in the IR‐range, with maxima at 4800 and 6000 cm^?1. According to the carculations, these bands can originate from the SOMO‐LUMO+1 and SOMO‐LUMO+2 transitions, respectively. Radical anions exhibited a S=1/2 spin state, with an effective magnetic moment of 1.72 μ_B at 300 K. The decacyclene^.? spin antiferromagnetically coupled with a Weiss temperature of ?11 K. Spin ordering was not observed down to 1.9 K owing to spin frustration in the hexagonal decacyclene^.? layers.     

Redox Activation of Hydrogen Sulfide,Thiols, and Sulfur in Electrosynthesis of Organic Di- and Polysulfides

Russian Journal of General Chemistry - A novel and efficient method for the synthesis of biologically active organic di-, tri- and tetrasulfides has been proposed. Different methods of redox...     

Spectral,Luminescent, and Photochemical Properties of Derivatives of Hydrogenated Furo- and Thienoquinolines

High Energy Chemistry - New derivatives of hydrogenated furo- and thioenoquinolines have been synthesized, and their spectral and luminescent properties and photochemical transformations have been...     

Laser spectroscopy and chemometric study of the specific features of air exhaled by patients with lung cancer and chronic obstructive pulmonary disease

The specificity of exhaled air spectra in the range from 9.2 to 10.6 µm for patients with lung cancer and chronic obstructive pulmonary disease has been analyzed by laser spectroscopy and chemometrics methods. The informativeness of the absorption spectra of exhaled air is compared with that of clinical analysis data.     

Molecular Structure,Thermodynamic and Spectral Characteristics of Metal-Free and Nickel Complex of Tetrakis(1,2,5-thiadiazolo)porphyrazine

The Knudsen effusion method with mass spectrometric control of the vapor composition was used to study the possibility of a congruent transition to the gas phase and to estimate the enthalpy of sublimation of metal-free tetrakis(1,2,5-thiadiazolo)porphyrazine and its nickel complex (H₂TTDPz and NiTTDPz, respectively). The geometrical and electronic structure of H₂TTDPz and NiTTDPz in ground and low-lying excited electronic states were determined by DFT calculations. The electronic structure of NiTTDPz was studied by the complete active space (CASSCF) method, following accounting dynamic correlation by multiconfigurational quasi-degenerate second-order perturbation theory (MCQDPT2). A geometrical structure of D_2h and D_4h symmetry was obtained for H₂TTDPz and NiTTDPz, respectively. According to data obtained by the MCQDPT2 method, the nickel complex possesses the ground state ¹A_1g, and the wave function of the ground state has the form of a single determinant. Electronic absorption and vibrational (IR and resonance Raman) spectra of H₂TTDPz and NiTTDPz were studied experimentally and simulated theoretically.     

Observation of a charmoniumlike state produced in association with a J/psi in e+e- annihilation at sqrt[s] approximately equal to 10.6 GeV

We report the first observation of a charmoniumlike state recoiling from the J/psi in the inclusive process e+e- -->J/psi+anything at a mass of (3.943+/-0.006+/-0.006) GeV/c{2}. We also observe the decay of this state into D*D[over ] and determine its intrinsic width to be less than 52 MeV/c{2} at the 90% C.L. These results are obtained from a 357 fb{-1} data sample collected with the Belle detector near the Upsilon(4S) resonance, at the KEKB asymmetric-energy e+e- collider.