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Two highly active and stable Pd-based intermetallic nanocrystals with early d-metals Pd3Ti and Pd3Zr have been developed. The nanocrystals are synthesized by co-reduction of the respective salts of Pd and Ti/Zr. Hard X-ray photoemission Spectroscopy (HAXPES) analysis of the nanocrystals indicates that the electronic properties of Pd are modified significantly, as evident from the lowering of the d-band center of Pd. The intermetallic nanocrystals dispersed in Vulcan carbon, Pd3Ti/C and Pd3Zr/C, exhibit improved electrocatalytic activity towards methanol and ethanol oxidation in an alkaline medium (0.5 M KOH), compared to those of commercially available catalysts such as Pd/C, Pt/C, and Pt3Sn/C. In addition, Pd3Ti/C and Pd3Zr/C show significantly higher activity towards the oxidation of formic acid in an acidic medium (0.5 M H2SO4), compared to those of Pd/C and Pt/C. The modification of the d-band center of Pd as a result of the alloying of Pd with the early d-metals Ti and Zr may be responsible for the enhanced catalytic activity.This study proposes to develop a dual-acting antibacterial film of porous chitosan (Cs) embedded with small molecular compound, which possesses photosensitive characteristics with bactericidal efficacy, to promote the accelerated recovery of infectious wounds. The Cs/small molecular compound (Cs-cpd.2) dressing was prepared using the freeze-drying method. Characterization of the synthesized Cs-cpd.2 indicated that it has high porosity and moisture absorption effect, hence enhancing the absorption of wound exudate. Experimental results showed that Cs-cpd.2 dressing has good bactericidal and bacteriostatic effects on Staphylococcus aureus under visible-light irradiation and has antibacterial effect in the dark. It was also found that the small molecular compound does not have cytotoxicity at a dose of 0-5 μM. Furthermore, Cs-cpd.2 that contained small molecular compound with a concentration of 0.3-1 μM has positive effect on both the cell viability rate and cell proliferation rate of human fibroblast CG1639. Cs-cpd.2 can significantly promote cell proliferation when the small molecular compound and the basic fibroblast growth factor bFGF were added together. Therefore, the proposed Cs-cpd.2 dressing is feasible for photodynamic therapy (PDT) and clinical wound dressing applications.Nuclear magnetic resonance (NMR) spectroscopy is an effective tool for identifying molecules in a sample. Although many previously observed NMR spectra are accumulated in public databases, they cover only a tiny fraction of the chemical space, and molecule identification is typically accomplished manually based on expert knowledge. Herein, we propose NMR-TS, a machine-learning-based python library, to automatically identify a molecule from its NMR spectrum. NMR-TS discovers candidate molecules whose NMR spectra match the target spectrum by using deep learning and density functional theory (DFT)-computed spectra. As a proof-of-concept, we identify prototypical metabolites from their computed spectra. After an average 5451 DFT runs for each spectrum, six of the nine molecules are identified correctly, and proximal molecules are obtained in the other cases. This encouraging result implies that de novo molecule generation can contribute to the fully automated identification of chemical structures. NMR-TS is available at https//github.com/tsudalab/NMR-TS.The relations between the mechanical properties, heat treatment, and compositions of elements in aluminum alloys are extracted by a materials informatics technique. In our strategy, a machine learning model is first trained by a prepared database to predict the properties of materials. The dependence of the predicted properties on explanatory variables, that is, the type of heat treatment and element composition, is searched using a Markov chain Monte Carlo method. From the dependencies, a factor to obtain the desired properties is investigated. Using targets of 5000, 6000, and 7000 series aluminum alloys, we extracted relations that are difficult to find via simple correlation analysis. Our method is also used to design an experimental plan to optimize the materials properties while promoting the understanding of target materials.We report the effect of the synthesis route of starch-functionalized magnetite nanoparticles (NPs) on their adsorption properties of As(V) and As(III) from aqueous solutions. NP synthesis was achieved by two different routes implying the alkaline precipitation of either a mixed Fe2+/Fe3+ salt solution (MC samples) or a Fe2+ salt solution in oxidative conditions (MOP samples). Syntheses were carried out with starch to Fe mass ratio (R) ranging from 0 to 10. The crystallites of starch-free MC NPs (14 nm) are smaller than the corresponding MOP (67 nm), which leads to higher As(V) sorption capacity of 0.3 mmol gFe-1 to compare with respect to 0.1 mmol gFe-1 for MOP at pH = 6. MC and MOP starch-functionalized NPs exhibit higher sorption capacities than a pristine one and the difference in sorption capacities between MOP and MC samples decreases with increasing R values. Functionalization tends to reduce the size of the magnetite crystallites and to prevent their agglomeration. Size reduction is more pronounced for MOP samples (67 nm (R0) to 12 nm (R10)) than for MC samples (14 nm (R0) to 9 nm (R10)). Therefore, due to close crystallite size, both MC and MOP samples, when prepared at R = 10, display similar As(V) (respectively, As(III)) sorption capacities close to 1.3 mmol gFe-1 (respectively, 1.0 mmol gFe-1). Additionally, according to the effect of pH on arsenic trapping, the electrostatic interactions appear as a major factor controlling As(V) adsorption while surface complexation may control As(III) adsorption.We report on a highly sensitive gallium nitride (GaN) micro-electromechanical (MEMS) resonator with a record quality factor (Q) exceeding 105 at the high resonant frequency (f) of 911 kHz by the strain engineering for the GaN-on-Si structure. The f of the double-clamped GaN beam bridge is increased from 139 to 911 kHz when the tensile stress is increased to 640 MPa. Although it is usually regarded that the energy dissipation increases with increasing resonant frequency, an ultra-high Q-factor which is more than two orders of magnitude higher than those of the other reported GaN-based MEMS is obtained. The high Q-factor results from the large tensile stress which can be intentionally introduced and engineered in the GaN epitaxial layer by utilizing the lattice mismatch between GaN and Si, leading to the stored elastic energy and drastically decreasing the energy dissipation. AZD0156 research buy The developed GaN MEMS is further demonstrated as a highly sensitive mass sensor with a resolution of 10-12 g/s through detecting the microdroplet evaporation process.