Hoganmcgowan2203

In this work we investigate the mechanism of photodesorption of water from a WO3(001) surface by theoretical calculations, applying an embedded cluster model. Using the CASSCF method, we have calculated both the ground state as well as the energetically preferred charge-transfer state in three degrees of freedom of the water molecule on the surface. The calculated potential energy surfaces were afterwards fitted with a neural network optimized by a genetic algorithm. A final quantum dynamic wave packet study provided insight into the photodesorption mechanism.Prussian white analogue nanoparticles were connected internally by a composite consisting of poly(butyl methacrylate) (PBMA) nano-gel and a conducting polymer layer via a one-step route. The powder falling problems have been mitigated by the intrinsic good binding strength of PBMA organogel; meanwhile, the conducting polymer provides extra transfer paths for electrons.Correction for 'A vessel subtype beneficial for osteogenesis enhanced by strontium-doped sodium titanate nanorods by modulating macrophage polarization' by Shuo Guo et al., J. Mater. Chem. B, 2020, 8, 6048-6058. DOI .As a rare typical p-channel layered oxide semiconductor, two-dimensional tin monoxide has attracted great attention due to its wide promising applications in nano-electronics. Using the first-principles calculation, we studied the effects of multi-hydrogen-tin/oxygen vacancy complex impurities on the electronic properties of the p-type monolayer SnO. The calculation results indicated that O vacancy (VO) is a donor and Sn vacancy (VSn) acts as a double acceptor. VSn should be the source of p-type in undoped SnO in an O-rich environment. When hydrogen is introduced, the more stable nH-VSn (n = 1, 2, and 3) complex defects can be formed. These complex impurities can affect the p-type SnO monolayer in the following three main ways (i) the p-type H-VSn compensates the deeper acceptor level of VSn and enhances the majority carrier mobility. (ii) The more stable 2H-VSn neutralizes the p-type dopant nature of VSn and H-VSn. 1-NM-PP1 Src inhibitor (iii) The 3H-VSn converts the defect to be an n-type dopant. Our results indicated that limitation of hydrogen is necessary for the preparation of high-quality p-type two-dimensional SnO, as a small amount of hydrogen produces positive effect on p-type SnO; however, the higher concentration of hydrogen is destructive to the p-type character of monolayer SnO.The fact that the wounds infected by bacteria are difficult to heal is a major health issue. Herein, we synthesized silver nanoparticle-loaded polypeptide nanogels via an in situ method using UV irradiation, which is a relatively green and simple method. The size of the nanogel and silver nanoparticles could be regulated by changing the concentrations of the polypeptide and silver ions, respectively. Because the polypeptide PC10ARGD was histidine-rich and biodegradable, the as-synthesized silver nanogels exhibited low toxicity and good biocompatibility. The in vitro antibacterial experiments showed that the silver nanogels presented excellent antibacterial activity against both Gram-negative and Gram-positive bacteria. Moreover, silver nanogels had a good effect as an antibacterial and wound healing agent in vivo. These findings provide a new strategy and theoretical basis for the synthesis and application of silver nanoparticles.Gold intermetallic chemistry is very rich, covering different classes of compounds ranging from the Hume-Rothery to Zintl phases to polar intermetallics to quasicrystals. Au's relativistic effects are frequently mentioned as responsible for the peculiar structural and physical properties of its compounds, nonetheless the aspects of chemical bonding are far to be clearly understood. In this work, the La-Au-Mg system was targeted for the discovery of new gold intermetallics and their structural and chemical bonding characterization. Studies on solid state interactions resulted in the construction of a partial La-Au-Mg isothermal section at 400 °C. The high reactivity between the constituents is reflected by the formation of five intermetallic compounds in the concentration range of less than 50 at% of Au. A complete crystallographic study was conducted for four of them, namely La1.82Au3+xMg14.36-x (0 ≤ x ≤ 0.90, hP42-3.64-CeMg10.3), La3Au4-xMg12+x (0 ≤ x ≤ 0.75, hP38-Gd3Ru4Al12), LaAuMg2 (oS16-MgCuAl2) and LaAu1+xMg1-x (0 ≤ x ≤ 0.15, hP9-ZrNiAl). A unifying description based on the different stacking sequences of equal slabs along the c-axis is proposed for these intermetallics. Chemical bonding in LaAuMg2 was studied by following the position space approach and including relativistic effects. Among the peculiarities of this LaMg2Au auride, there are two-atomic La-Au bonds showing a classical polar covalent character and that form distorted hexagonal planar layers and multi-atomic bonds involving Mg species. One of these is interpreted as a Mg-Mg bond supported by the neighbouring La and Au atoms, explaining the Mg reduced oxidation state (close to +1) in this compound.Two-dimensional (2D) transition-metal dichalcogenides (TMDs) hold great potential for many important device applications, such as field effect transistors and sensors, which require a robust control of defect type, density, and distribution. However, how to control the defect type, density, and distribution in these materials is still a challenge. In this study, we explore the kinetics and dynamics of four types of grain boundaries (GBs) in monolayer MoS2, which are composed of S-polar dislocation (S5|7), Mo-polar dislocation (Mo5|7), dislocation-double S vacancy complex (S4|6), and dislocation-double S interstitial complex (S6|8), respectively. Our study shows that these four GBs in monolayer MoS2 exhibit a great disparity in their migration behavior. More specifically, the S4|6 and S6|8 GBs possess a much higher migration mobility than the S5|7 and Mo5|7 GBs under the same thermal fluctuations or temperature gradient. Interestingly, the S4|6 and S6|8 GBs follow an abnormal relationship with temperature, due to the change in defect configurations with temperature. Our study further shows that the remarkably high mobilities of the S4|6 and Mo6|8 GBs may enable the reactions of GBs, leading to the annihilation and reduction of defect density. In addition, the movement of GBs in MoS2 under a temperature gradient field can cause defect redistribution, which in turn changes the thermal conductivity. The present study not only deepens our understanding of the dynamic evolution of GBs in TMDs, but also presents new opportunities to engineer GBs for novel electronic applications.Poly(3,4-ethylenedioxythiophene) (PEDOT) is an important material widely used in electronics for its hole conducting property. A novel strategy for the synthesis of nanoparticulate PEDOT was developed by emulsion droplet electrochemistry. Taking advantage of the space confinement in emulsions, PEDOT nanoparticles were size controllable without use of a separate template. Potential applications were investigated by implementing the PEDOT nanoparticle decorated electrodes as a supercapacitor and a hole transport layer in an organic light emitting diode.Since the development of bacterial resistance, the decreasing effectiveness of antibiotics is becoming one of the most critical problems worldwide. Novel antibacterial agents are urgently needed to prevent humanity from falling back into the "post-antibiotic era". As an important part of the innate immune system, antimicrobial peptides (AMPs) are one of the most promising antibacterial agents showing broad-spectrum activity against bacteria and low propensity for drug resistance. However, the shortcomings of AMPs, such as high toxicity and easy digestion by proteases, limit their clinical application. This review mainly focuses on the effect of the secondary structure on the antimicrobial activity and cytotoxicity of AMPs and the strategies of designing conformationally transitionable AMPs with improved selectivity towards bacteria.A supramolecular photosensitizer was constructed using a tetra-adamantane-functionalized porphyrin and a dimer of permethyl-β-cyclodextrin through host-guest interaction and self-assembly. The porphyrin/cyclodextrin alternating structure of supramolecular photosensitizers not only enhances the water solubility of the photosensitizers, but also effectively inhibits the aggregation-induced quenching of porphyrin photosensitizers.We report the biosynthesis of size confined palladium nanoparticles (Pd-NPs). The 2-3 nm size Pd-NPs were grown in 12-mer protein stable protein 1 (SP1), which serves as a template for the NP formation. We further show that by controlling the protein expression levels in the cells we can alter the cells' catalytic activity. The in vivo grown Pd-NPs were utilized in a hydrogenation reaction, converting acetylene feedstock into ethylene and ethane. The presented concept can be further used for a wide range of applications by exploiting the synergetic effect of the biotic elements with the abiotic ones.Uranium tris(imido) species have been synthesized using different imido groups in the axial and equatorial positions by treating [(MesPDIMe)U(THF)]2 (1-THF), which is a uranium(iv) dimer that is supported by MesPDIMe tetraanions, with mixed organoazide solutions. While the origin of the geometric preference isn't clear, both steric and electronic factors are likely at play.A different rice/white bean-based gluten-free fettuccine (rice 0-100%, bean 0-100%) fortified with 10% carob fruit has been developed. The proximate composition, total and resistant starch, and total, soluble and insoluble dietary fibre content as well as the cooking and sensorial quality of uncooked and cooked pasta were determined. All the novel gluten-free fettuccine forms showed good cooking quality (cooking loss less then 10%) highlighting that those containing the carob fruit had better nutritional and healthy profiles than the commercial gluten-free rice pasta; they were low in fat (10-fold) and high in protein (on average 3.6-fold) with resistant starch (16%) and dietary fibres (2.4-fold). The cooking process increased (p less then 0.05) the protein and total dietary fibre content but reduced the total and resistant starch. The addition of carob fruit increased the total dietary fibre content, thus improving the functional value of fettuccine. Considering the sensorial analysis, fettuccine produced with 40% bean and 10% carob could be well accepted by consumers and can be advised as a functional food.We studied the homogeneous nucleation of carbon dioxide in the carrier gas argon for concentrations of CO2 ranging from 2 to 39 mole percent using three experimental methods. Position-resolved pressure trace measurements (PTM) determined that the onset of nucleation occurred at temperatures between 75 and 92 K with corresponding CO2 partial pressures of 39 to 793 Pa. Small angle X-ray scattering (SAXS) measurements provided particle size distributions and aerosol number densities. Number densities of approximately 1012 cm-3, and characteristic times ranging from 6 to 13 μs, resulted in measured nucleation rates on the order of 5 × 1017 cm-3 s-1, values that are consistent with other nucleation rate measurements in supersonic nozzles. Finally, we used Fourier transform infrared (FTIR) spectroscopy to identify that the condensed CO2 particles were crystalline cubic solids with either sharp or rounded corners. Molecular dynamics simulations, however, suggest that CO2 forms liquid-like critical clusters before transitioning to the solid phase.