Selective hydrogenation of the C=O bond in acrolein through the architecture of bimetallic surface structures

In the current study we have performed experimental studies and density functional theory (DFT) modeling to investigate the selective hydrogenation of the C=O bond in acrolein on two bimetallic surface structures, the subsurface Pt-Ni-Pt(111) and surface Ni-Pt-Pt(111). We have observed for the first time the production of the desirable unsaturated alcohol (2-propenol) on Pt-Ni-Pt(111) under ultra-high vacuum conditions. Furthermore, our DFT modeling revealed a general trend in the binding energy and bonding configuration of acrolein with the surface d-band center of Pt-Ni-Pt(111), Ni-Pt-Pt(111), and Pt(111), suggesting the possibility of using the value of the surface d-band center as a parameter to predict other bimetallic surfaces for the selective hydrogenation of acrolein.     

Structure of the inhibitor complex of old yellow enzyme from Trypanosoma cruzi

Old yellow enzyme (OYE) is an NADPH oxidoreductase which contains flavin mononucleotide as prosthetic group. The X-ray structures of OYE from Trypanosoma cruzi (TcOYE) which produces prostaglandin (PG) F(2α) from PGH(2) have been determined in the presence or absence of menadione. The binding motif of menadione, known as one of the inhibitors for TcOYE, should accelerate the structure-based development of novel anti-chagasic drugs that inhibit PGF(2α) production specifically.     

Construction of scrambled polynomial lattice rules over \mathbb{F}_{2} with small mean square weighted \mathcal{L}_{2} discrepancy

The \(\mathcal{L}_{2}\) discrepancy is one of several well-known quantitative measures for the equidistribution properties of point sets in the high-dimensional unit cube. The concept of weights was introduced by Sloan and Wo?niakowski to take into account the relative importance of the discrepancy of lower dimensional projections. As known under the name of quasi-Monte Carlo methods, point sets with small weighted \(\mathcal{L}_{2}\) discrepancy are useful in numerical integration. This study investigates the component-by-component construction of polynomial lattice rules over the finite field \(\mathbb{F}_{2}\) whose scrambled point sets have small mean square weighted \(\mathcal{L}_{2}\) discrepancy. An upper bound on this discrepancy is proved, which converges at almost the best possible rate of N ^?2+δ for all δ>0, where N denotes the number of points. Numerical experiments confirm that the performance of our constructed polynomial lattice point sets is comparable or even superior to that of Sobol’ sequences.     

Generation of a stable low-frequency squeezed vacuum field with periodically poled KTiOPO4 at 1064 nm

We report the generation of a stable continuous-wave low-frequency squeezed vacuum field with a squeezing level of 7.4+/-0.1 dB at 1064 nm, the wavelength at which laser-interferometric gravitational wave (GW) detectors operate, using periodically poled KTiOPO4 (PPKTP) in a subthreshold optical parametric oscillator. The squeezing was observed in a broad band of frequencies above 700 Hz where the sensitivity of the currently operational GW detectors is limited by shot noise. PPKTP has the advantages of higher nonlinearity, smaller pump-induced seed absorption, and wider temperature tuning range than alternative nonlinear materials such as MgO-doped or periodically poled LiNbO3, and is, therefore, an excellent material for generation of squeezed vacuum fields for application to laser interferometers for GW detection.     

One-pot hydrothermal preparation of hierarchical manganese oxide nanorods for high-performance symmetric supercapacitors

An eco-friendly, new, and controllable approach for the preparation of manganese oxide(a-MnO₂) nanorods has been introduced using hydrothermal reaction for supercapacitor application. The in-depth crystal structure analysis of α-MnO₂ is analyzed by X-ray Rietveld refinement by using Full Prof program with the help of pseudo-Voigt profile function. The developed a-MnO₂ electrode attains a remarkable capacitance of 577.7 F/g recorded at a current density value of 1...