Novel Etodolac-Based 1,2,4-Triazole Derivatives as Antimicrobial Agents: Synthesis,Biological Evaluation,and Molecular Docking Study

Russian Journal of Organic Chemistry - A series of novel 1,2,4-triazole nonsteroidal anti-inflammatory drugs (NSAIDs) derived from etodolac were designed and synthesized. The synthesized compounds...     

Spatial DIC Errors due to Pattern-Induced Bias and Grey Level Discretization

Digital image correlation (DIC) is an optical metrology method widely used in experimental mechanics for full-field shape, displacement and strain measurements. The required strain resolution for engineering applications of interest mandates DIC to have a high image displacement matching accuracy, on the order of 1/100th of a pixel, which necessitates an understanding of DIC errors. In this paper, we examine two spatial bias terms that have been almost completely overlooked. They cause a persistent offset in the matching of image intensities and thus corrupt DIC results. We name them pattern-induced bias (PIB), and intensity discretization bias (IDB). We show that the PIB error occurs in the presence of an undermatched shape function and is primarily dictated by the underlying intensity pattern for a fixed displacement field and DIC settings. The IDB error is due to the quantization of the gray level intensity values in the digital camera. In this paper we demonstrate these errors and quantify their magnitudes both experimentally and with synthetic images.

     

Variable cant angle winglets for improvement of aircraft flight performance

Meccanica - Traditional winglets are designed as fixed devices attached at the tips of the wings. The primary purpose of the winglets is to reduce the lift-induced drag, therefore improving...     

Nonlinear AC and DC Conductivities in a Two-Subband n-GaAs/AlAs Heterostructure

JETP Letters - The DC and AC conductivities of the n-GaAs/AlAs heterostructure with two filled size quantization levels are studied within a wide magnetic field range. The electron spectrum of such...     

Atom—Field Correlations in the Weak-Excitation Limit of Absorptive Optical Bistability

We calculate the steady-state and first-order time varying atom—field correlation functions in the weak-excitation limit of absorptive optical bistability from a linearized theory of quantum fluctuations. We formulate a Fokker—Planck equation in the positive P representation following the phase-space analysis in [H. J. Carmichael, Phys. Rev. A 33, 3262 (1986)], which is suitable for the determination of cross-correlations as it does not resort to adiabatic elimination. Special emphasis is placed on the limit of collective strong coupling as attained from a vanishing photon-loss rate. We compare to the cavity-transmission spectrum with reference to experimental results obtained for macroscopic dissipative systems, discussing the role of anomalous correlations arising as distinct nonclassical features.

     

B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study

ABSTRACT

Using density functional theory calculations, we investigate the gas sensing performance of B-, N-doped and BN-codoped C₆₀ fullerenes towards NO and NO₂ molecules. The calculated adsorption energies and net charge-transfer values indicate that NO and NO₂ molecules have a stronger interaction with the BN-codoped fullerenes compared to the B- or N-doped ones. It is also found that the electronic properties of the BN-codoped C₆₀ exhibit a larger sensitivity towards NO and NO₂ molecules. An increase in the concentration of doped/co-doped B and N atoms tends to weaken the gas sensing ability of these systems.     

Barriers to internal rotation and tunnelling splittings of the torsional states in the HO(CH2)OH,DO(CH2)OH and DO(CH2)OD molecules

Torsional states caused by vibrations of hydroxyl groups in the methanediol molecule and its two deuterated analogues – DO(CH₂)OH and DO(CH₂)OD were analysed at MP2/cc-pVTZ and CCSD(T)/cc-pVQZ levels of theory. In the first case, 2D PES and 2D surfaces of kinematic coefficients were calculated with geometry optimisation for all other geometric parameters, and in the second case, only the energy of optimised configurations at the MP2/cc-pVTZ level of theory was determined. Then 2D PES was recounted to the complete basis set (CBS) limit by extrapolating the results of calculations at the MP2/cc-pVTZ and MP2/cc-pVQZ levels of theory The calculated values were then averaged over four equivalent points on the coordinate plane. Hamiltonian matrices were constructed using DVR and Fourier methods. After their subsequent diagonalization, the energies of the stationary torsional states were computed. Their classification by C_2V(M) and C_S(M) molecular symmetry groups has been performed. The splitting values due to the tunnelling of the thirty most deeply located torsional states in the three studied molecules were also determined. The torsional states, internal rotation barriers, and tunnelling frequencies in the molecules of methanediol and hydrogen trioxide were compared.     

Application of the Method of Continued Boundary Conditions to the Solution of the Problem of Wave Diffraction on Scatterers of Complex Geometry Located in Homogeneous and Heterogeneous Media

Optics and Spectroscopy - A method that allows modeling the scattering characteristics of bodies of arbitrary geometry has been proposed on the basis of the method of continued boundary conditions....     

Transfer and Trapping of Resonance Radiation in a Two-Level System

Optics and Spectroscopy - The population kinetics of a two-level system has been theoretically investigated taking into account the transfer of spontaneous radiation under continuous optical...     

An Elementary Dipole Emitter Located Either on the Boundary of a Layered Structure or Inside It

Optics and Spectroscopy - A rigorous theory of radiation of an elementary dipole that is located either on the boundary of a plane-layered structure or inside it is considered. For a particular...