Swainferrell3255

26 eV, while the corresponding electronic bandgap of VO2(B) based on the HSE functional possesses a larger band gap of 0.67 eV. The prediction of optical characteristics of VO2(B) indicated that the optical conductivity of VO2(B) lies in the infrared region of light. This work strongly suggests the combination of GGA/PBEsol with HSE hybrid functionals to carefully describe the physical properties of smart materials exploitable in electronics and optoelectronics applications. The nanostructure of VO2(B) looks promising for IR photodetectors and smart windows applications as a semiconductor material with excellent optical features. It is predicted that in the future VO2(B) will continue to expand the envelope of its capabilities because of its remarkable properties.The design of nonlinear optical (NLO) materials using conjugated molecules via different techniques is reported in the literature to boost the use of these systems in NLO. Therefore, in the current study, designed phenylene based non-fullerene organic compounds with a D-π-A framework were selected for NLO investigation. The initial compound (PMD-1) was taken as a reference and its seven derivatives (PMDC2-PMDC8) were made by introducing different acceptor moieties into the chemical structure of PMD-1. To explain the NLO findings, frontier molecular orbital (FMO), transition density matrix (TDM), density of states (DOS), natural bond orbital (NBO) and UV-Vis study of the title compounds was executed by applying the PBE1PBE functional with the 6-311G(d,p) basis set. The descending order of band gaps (E gap) was reported as PMDC7 (2.656) > PMDC8 (2.485) > PMD-1 (2.131) > PMDC3 (2.103) > PMDC2 (2.079) > PMDC4 (2.065) > PMDC5 (2.059) > PMDC6 (2.004), in eV. Global reactivity parameters (GRPs) were associated with E gap values as PMDC6 with the lowest band gap showed less hardness (0.0368 E h) and high softness (13.5785 E h). The UV-Vis investigation revealed that the maximum λ max (739.542 nm) was exhibited by PMDC6 in dichloromethane (DCM) as compared to other derivatives. Additionally, natural bond orbital (NBO) based findings revealed that PMDC6 exhibited the highest stability value (34.98 kcal mol-1) because of prolonged hyper-conjugation. The dipole moment (μ), average linear polarizability 〈α〉, first hyperpolarizability (β tot) and second hyperpolarizability (γ tot) were evaluated for the reference and its derivatives. Consequently, among the designed compounds, the highest β tot (4.469 × 10-27 esu) and γ tot (5.600 × 10-32 esu) values were shown by PMDC6. Hence, it's concluded from said results that these structural modifications proved PMDC6 as the best second and third order NLO candidate for various applications like fiber optics, signal processing and data storage.Three homopolymers were successfully synthesized by direct CH-CH arylation polymerization of thieno[3,4-c]pyrrole-4,6-dione or pyromellitic diimide derivatives affording highly purified polymers with high molecular weights (43.0-174.7 K). Thieno[3,4-c]pyrrole-4,6-dione and pyromellitic diimide derivatives are considered as electron-withdrawing units. The synthesized homopolymers P1, P2, and P3 showed band gaps in the range of 2.13-2.08 eV, respectively. The electron mobilities of the three homopolymers have been investigated. The thin film transistor for P1 prepared by the eutectic-melt-assisted nanoimprinting method achieved an electron mobility of 2.11 × 10-3 cm2 s-1 V-1. Based on the obtained results, the synthesized polymers can be used as potential electron acceptors in solar cell applications.In this work, the co-immobilization of formate dehydrogenase (FDH) and glycerol dehydrogenase (GlyDH) enzymes is proposed to reduce CO2 into formic acid, an important chemical intermediate. The reduction of carbon dioxide is carried out by FDH to obtain formic acid, simultaneously, the GlyDH regenerated the nicotinamide cofactor in the reduced form (NADH) by the oxidation of glycerol into dihydroxyacetone. Natural zeolite was selected as immobilization support given its good properties and low cost. The natural zeolite was modified with subsequent acid-alkaline attacks to obtain a mesostructurization of the clinoptilolite. The two enzymes were co-immobilized on clinoptilolite, previously hetero-functionalized with amino and glyoxyl groups. compound library chemical The distribution of the enzymes was confirmed by fluorescence microscopy analysis. Furthermore, a great increase in the retained activity for the formate dehydrogenase enzyme was noted, passing from 18% to 89%, when the mesostructured clinoptilolite was used as support. The immobilization yield of formate dehydrogenase and glycerol dehydrogenase is around 100% with all the supports studied. The promising results suggest a possible development of this procedure in enzyme immobilization and biocatalysis. The biocatalysts were characterized to find the optimal pH and temperature. Furthermore, a thermal stability test at 50 °C was carried out on both enzymes, in free and immobilized forms. Finally, it was shown that the biocatalyst is effective in reducing CO2, both by using the cofactor in the reduced form (NADH) or the oxidized form (NAD+), obtaining NADH through the regeneration with glycerol in this latter case.Metamaterials are widely studied in bio-photonics because of their flexible and tunable resonance wavelengths in the near-infrared region and their particular relevance to biological tissues. In this paper, we propose for the first time a perfect absorber that is switchable between triple-band and dual-band absorption. The narrowband metamaterial perfect absorber has a conventional metal-dielectric-metal structure, which consists of an array of silver disks, a silica dielectric layer and a gold substrate. Its working performance is mainly determined by the height, radius and period of the top silver disks. By adjusting these parameters, the perfect absorber can be switched between triple-band and dual-band absorption with the peaks showing close to 100% absorbance. This makes it possible to use it as a multifunctional absorber in various applications, such as filters and sensors.Transfer-dominated Branching Radical Telomerisation (TBRT) enables the production of branched polymers with step-growth backbones using radical telomerisation chemistry. By conducting identical TBRTs over a broad temperature range, the role of temperature in telomer formation and branching has been evaluated. Elevated temperature limits telomer length, thereby allowing a >10% reduction in the amount of telogen required to produce near identical high molecular weight branched polymers.As a narrow band-gap semiconductor, cuprous oxide (Cu2O) has a relatively high conduction band that can exhibit high driving force for the photocatalytic generation of hydrogen under visible light. Besides, its adjustable morphologies and abundant source also make it possible to be employed as a theoretically optimal photocatalyst. However, the low charge migration and poor stability commonly limit its practical application, and various strategies have been explored in previous studies. In this study, we have novelly utilized Au nanorod (NR) and nanobipyramid (NBP) nanocrystallites as well as rGO nanosheets to boost the photocatalytic activity of Cu2O over hydrogen generation. The ternary rGO wrapped Au@Cu2O with a yolk-shelled structure (y-Au@Cu2O/rGO) was synthesized by a handy and controllable method. When excited by solar light (λ > 400 nm), it was found that the H2 yields of Cu2O/rGO, y-Au nanoparticle@Cu2O/rGO, y-Au NR@Cu2O/rGO, and y-Au NBP@Cu2O/rGO were increased in the order of 248, 702, 1582 and 1894 μmol g-1 in 4 h. The outstanding photocatalytic performances of y-Au NR@Cu2O/rGO and y-Au NBP@Cu2O/rGO could be attributed to the combination function of quick electron transfer of rGO and abundant near-infrared-light-driven hot carriers on Au NRs and NBPs that could inject into Cu2O and then a quick transfer to rGO to participate in H2 reduction. Besides the above results, it was also found that Cu2O maintained good stability after several cycling photocatalysis tests, which could be ascribed to the migration of holes from Cu2O to Au that prevented the photooxidation of Cu2O. This study may give a guide to fabricating controllable and effective photocatalysts based on plasmonic metals, semiconductors, or two-dimensional nanosheets, which possess full-solar-light-driven photocatalytic activities in the future.An effective method based on the pyridine ionic liquid functionalized bimetallic MOF solid-phase extractant (Cu/Co-MOF@[PrPy][Br]) coupled with high performance liquid chromatography (HPLC) for the separation/analysis sunset yellow was established. Cu/Co-MOF@[PrPy][Br] was characterized by FTIR, XRD, SEM and TEM. Several important factors, such as pH, amount of extractant, extract time, and types of eluents were investigated in detail. Under the optimal conditions, linear range of the method was 0.05-40.00 μg mL-1, the detection limit was 0.02 μg mL-1, and the linear correlation was good (R 2 = 0.9992). The analysis of sunset yellow in soda, effervescent tablet and jelly proved that the method was simple and effective.Abnormal activation of microglia promotes neuroinflammation (NI) in Alzheimer's disease (AD). Callicarpa nudiflora Hook et Arn. (CN) is a traditional Chinese herb with a wide range of clinical applications and definite anti-inflammatory effects. However, the anti-inflammatory action and mechanism of NI are not known. The purpose of this research was to survey whether CN could inhibit lipopolysaccharide (LPS)-induced inflammatory activation in BV-2 microglia. This study used a network pharmacology and pharmacophore model-based approach to explore the molecular mechanism of CN anti-NI by combining molecular docking and experimental validation. First, we screened the key active components and targets of CN anti-NI by network pharmacology. Then, the common structural features of these functional molecules in the treatment of neuroinflammation were predicted by 3D-QSAR pharmacodynamic modeling. Finally, the molecular mechanism of the active ingredient 5-hydroxy-3,7,4'-trimethoxyflavone (THF) against neuroinflammation was validated by molecular docking and in vitro experiments. In conclusion, this study established the structure-activity relationships of the active components of CN anti-NI and provided new insights into the pharmacological mechanisms of CN anti-NI at an integrative level.A tandem cell consisting of a Mo-BiVO4/TiO2/FeOOH photoanode-Cu2O/TiO2/MoS2 photocathode was prepared for unassisted solar water splitting. The protective TiO2 layer was prepared by a cost-effective spin coating technique. The individual Mo-BiVO4/TiO2/FeOOH photoanode and the Cu2O/TiO2/MoS2 photocathode yielded a current density of ∼0.81 mA cm-2 at 1.23 V vs. RHE and ∼-1.88 mA cm-2 at 0 V vs. RHE, respectively under 100 mW cm-2 xenon lamp illumination. From the individual photoelectrochemical analysis, we identify the operating points of the tandem cell as 0.66 V vs. RHE and 0.124 mA cm-2. The positive current density from the operating points proves the possibility of non-zero operation of the tandem cell. Finally, a two-electrode Mo-BiVO4/TiO2/FeOOH-Cu2O/TiO2/MoS2 tandem cell was constructed and analysed for unassisted operation. The obtained unassisted current density of the tandem cell was ∼65.3 μA cm-2 with better stability compared to the bare BiVO4-Cu2O tandem cell. The results prove that the spin coated TiO2 protective layer can be a viable approach to protect the photoelectrodes from photocorrosion with better stability and enhanced photoelectrochemical (PEC) performance.