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Pigeonpea productivity can be enhanced by optimally matching the physiology of genotypes to environmental conditions. Information on crop responses to the environment has been lacking for the short‐duration pigeonpea genotypes, which are being trialed to develop the Australian pigeonpea industry. The objective of this study was to examine the dynamics of productivity in relation to radiation use efficiency (RUE) and its influence on yield partitioning. Seven field trials, employing three pigeonpea [Cajanus cajan (L.). Millsp.] genotypes, were established at the Gatton Campus, the University of Queensland, Australia, in 2017/2018 and 2018/2019 summer seasons. The study reveals that leaf area development, influenced by growing environment, genotypes, and their interactions, were the key factors for the differences in leaf area duration and RUE. Pigeonpea planted in December had higher seasonal (1.11 g MJ−1) as well as reproductive (0.71 g MJ−1) RUE, resulting in significant differences in total dry matter (TDM) and grain yield (GY). GY was positively associated with seasonal RUE (R2 = 0.62), and the relationship was stronger (R2 = 0.83) for the reproductive phase (RUE(R)). The positive association between GY and RUE(R) suggested that maintaining optimum leaf area during the grain filling period is crucial to achieve higher productivity. Variations in GY were related to amount and rate of TDM accumulation before flowering (R2 = 0.51 and R2 = 0.53, respectively). Hence, achieving greater TDM before flowering was determinant for achieving higher productivity. The present study provided updated information on dynamics of productivity that will enable more comprehensive modelling of pigeonpea adaptation under subtropical conditions. Core Ideas: Productivity in pigeonpea genotypes is positively correlated with leaf area duration and radiation use efficiency.Larger pigeonpea canopies and longer leaf area duration (°Cd) resulted in greater radiation use efficiency.The rate of dry matter production before flowering is instrumental for achieving higher productivity.Variations in grain yield were related to amount of dry matter produced before flowering.Differences in extinction coefficient indicate pigeonpea has an adaptive mechanism to changing environmental conditions. [ABSTRACT FROM AUTHOR]

In the present study, we are able to synthesize flakes of the 3R‐polytypes of MoS2 and WS2 from sodium molybdate and sodium tungstate in the presence of H2S gas by solid‐state reaction. Scanning electron microscopy (SEM), transmission electron microscopy (TEM), Raman spectroscopy, X‐ray photoelectron spectroscopy (XPS), and X‐ray diffraction are utilized to characterize the morphology, structure, and chemical composition of the 3R‐MoS2 and 3R‐WS2 flakes. The electrocatalytic and photocatalytic activities of 3R‐MoS2 and 3R‐WS2 flakes have been measured in hydrogen evolution reactions. [ABSTRACT FROM AUTHOR]

The stress–strain behavior of graded glass fiber reinforced concrete (GGFRC) is a crucial factor in its performance and appropriateness for diverse applications. In the present study, experimental and analytical methods were used to develop a model for the stress–strain behavior of GGFRC under uniaxial loading. The experimental program is designed to investigate the impact of mono glass fibers (3, 6, 12, and 20 mm) with varying volume fractions (0.1%–0.5%) and graded glass fibers (combinations of 3 + 6 + 12 + 20 mm) on the behavior of concrete of M50 grade. By grading glass fiber lengths in the concrete, GGFRC's pre‐peak strength and post‐peak deformation have increased, allowing the composite to control the various scales of cracking. A uniaxial compressive stress–strain model has been developed utilizing the fiber reinforcing index to predict the stress–strain curves of GGFRC in compression. The fiber reinforcing index, which is a measure of the quantity of fiber reinforcement in the material, is used as a variable in the current model to observe how it impacts the material's behavior. This would help evaluate the material's behavior under uniaxial compressive loading conditions and then use that data to develop a mathematical model that can predict the material's response under other conditions. Finally, it can be concluded that there is a significant correlation between the experimental results and the proposed analytical model. [ABSTRACT FROM AUTHOR]

The present work demonstrates the determination of thorium (Th4+), zinc (Zn2+) and fluoride (F−) ions by employing a substituted tripodal terpyridine (TP) as a fluorescence sensor. The distinct fluorescence intensities of the free TP and TP‐M complexes (M=Zn2+or Th4+) with the same emission wavelength at 468 nm were observed in steady‐state photoluminescence (PL) spectra at pH 7.0 with a 1 : 3 ratio of metal to the ligand. A ratiometric dual fluorescence signals for Zn2+ and Th4+ were displayed by the probe TP at varied concentrations. Furthermore, the quantitative determination of F− ions was achieved through the addition of F− to the tripod‐terpyridine‐zinc complex (TP‐Zn2+) where the fluorescence intensity decreases gradually. Notably, the present work facilitates the LOD (limit of detection) as 1.1×10−10 M, 1.01×10−8 M and 3.18×10−10 M and further LOQ (limit of quantification) as 0.37×10−9 M, 0.33×10−7 M and 5.26×10−9 M for Zn2+, Th4+ and F− ions, respectively. The predicted absorption spectra of TP show HOMO to LUMO+2 electronic excitation at 358 nm whereas the complex TP‐Th4+ exhibits HOMO to LUMO+1 electronic excitation at 568 nm. [ABSTRACT FROM AUTHOR]

An unusual set of anomalous functional properties of rocksalt crystals of Group IV chalcogenides were recently linked to a kind of bonding termed as metavalent bonding (MVB) which involves violation of the 8‐N rule. Precise mechanisms of MVB and the relevance of lone pair of Group IV cations are still debated. With restrictions of low dimensionality on the possible atomic coordination, 2D materials provide a rich platform for exploration of MVB. Here, we present first‐principles theoretical analysis of the nature of bonding in five distinct 2D lattices of Group IV chalcogenides MX (M: Sn, Pb, Ge and X: S, Se, Te), in which the natural out‐of‐plane expression of the lone pair versus in‐plane bonding can be systematically explored. While their honeycomb lattices respecting the 8‐N rule are shown to exhibit covalent bonding, their square and orthorhombic structures exhibit MVB only in‐plane, with cationic lone pair activating the out‐of‐plane structural puckering that controls their relative stability. Anomalies in Born‐effective charges, dielectric constants, Grüneisen parameters occur only in their in‐plane behaviour, confirming MVB is confined strictly to 2D and originates from p‐p orbital interactions. Our work opens up directions for chemical design of MVB based 2D materials and their heterostructures. [ABSTRACT FROM AUTHOR]

Since the discovery of graphene, there has been intensive research on other two‐dimensional (2D) analogues. Some of them are elemental 2D materials such as phosphorene and bismuthene. Others are binary compounds fascinating in terms of energy applications are transition metal dichalcogenides (TMDCs: MoS2, MoSe2) and MXenes (Ti3C2, Nb2C3). 1T‐forms of MoS2 and MoSe2 are probably the best materials reported for dye‐sensitized photocatalytic hydrogen evolution reaction (HER). Here, we first highlight the phase engineering in 2D‐TMDCs to enhance hydrogen evolution activity. Generation of hetero‐superlattices of TMDCs with other HER active materials such as graphene, carbon nitride and borocarbonitrides, by utilizing coupling and electrostatic restacking strategies, appears to be advantageous for photocatalytic application. These hetero‐superlattices provide a counterpoint to the van der Waals heterostructures by means of covalent bonds. Ladder‐like networks of heterolayers generated due to cross‐linking enhance the interfacial area and charge‐transfer interactions, thereby improving HER activity. The use of 2D phosphorene as a photocatalytic material is limited by its ambient instability. Covalent functionalization of phosphorene surface with tris(pentafluorophenyl) borane and benzyl group increases ambient stability and dispersibility. The functionalized surface can be further utilized to cross‐link with amine or acid‐modified TMDCs. The HER activity obtained with phosphorene‐MoS2 superlattices is the highest reported among the phosphorene‐based systems, thus setting a new example for metal‐free catalysis. The ambient instability of MXenes and other related 2d materials under photocatalytic conditions can be resolved either by functionalization or by forming hetero‐superlattices. [ABSTRACT FROM AUTHOR]

Introduction: Bibliometric analyses are a method of evaluating the quality of research output in a certain domain. Robotic surgery has made vast leaps during the past 20 years and this paper aimed to assess some of the main areas of research using this method. Methods: A search was undertaken for documents published between 2001 and 2021 from the World of Science database, using the keywords 'robotic surgery', 'robotic assisted surgery' and 'robotic-assisted surgery. Results were compared using numerous bibliometric methodologies, and stratified by source-specific metrics, author-specific metrics and country-specific metrics. Results: The search yielded 3839 documents, from 879 different sources. Only 2% of sources were found to be within Bradford's Zone 1 of research and the most relevant sources were from the field of urology. The Journal of Urology and Surgical Endoscopy and other Techniques ranked highly among metrics such as H, G, M index and total citations. The top-rated authors had a H index of 15 in the field of robotic surgery and the total citations reached a peak at 1342. The USA, Japan and Italy were the most productive nations and increased collaborative research is leading to a greater number of multiple-centre publications. Conclusion: Research into robotic surgery is still in its infancy with further reviews of the literature and greater output through large randomised controlled trials in multiple centres through collaborative research needed. [ABSTRACT FROM AUTHOR]

We have synthesized two phases of 2D molybdenum carbides (α‐MoC1‐x, β‐Mo2C) in nanosheets form and use them as electrocatalysts for the hydrogen evolution reaction. The procedure involves the preparation of hexadecylamine intercalated molybdenum oxide (MoO3‐HDA) nanosheets at room temperature, followed by heating at a high temperature for different duration (900 °C) in nitrogen atmosphere. α‐MoC1‐x and β‐Mo2C nanosheets have been characterized by scanning electron microscopy (SEM), X‐ray photoelectron spectroscopy (XPS) and other techniques. α‐MoC1‐x exhibits good HER electrocatalytic performance and is chemically stable for a longer time in acidic conditions. [ABSTRACT FROM AUTHOR]

A narrow genetic base in cultivated pigeonpea (Cajanus cajan (L.) Millsp.) limits the host plant resistance (HPR) to the devastating pest Helicoverpa armigera (Hübner). Earlier research on pod borer resistance in wild Cajanus relatives has mainly explored the tertiary genepool, making breeding for resistance difficult because of linkage drag. Previous investigations on a wide range of Australian native germplasm from the secondary and tertiary gene pools revealed resistance in the secondary gene pool, associated with total phenolic content (TPC). This study reports the application of the extreme phenotype genome‐wide association (XP‐GWAS) to associate single nucleotide polymorphisms (SNPs) with resistance traits. Mapping of 19 accessions, including 12 wild accessions to a reference pigeonpea genome have identified a total of 16,489 and 16,227 nonsynonymous SNPs for the resistance and TPC traits, respectively. These SNPs were subjected to functional analysis, and KEGG pathway analysis revealed the presence of candidate genes coding for the crucial enzymes in five defence‐related pathways that could be contributing to resistance. These pathways involve 'Jasmonic acid synthesis' (palmitoyl‐CoA hydrolase, phospholipase A1 and phospholipase A2), 'insect hormone biosynthesis' (aldehyde dehydrogenase) 'Steroid biosynthesis' (squalene monooxygenase, farnesyl transferase and lanosterol synthase), 'Cutin, suberine and wax synthesis' (O‐acyltransferase) and 'Brassinosteroid biosynthesis' (Det2). Analysis of SNPs associated with the TPC trait led to the identification of a divergent pathway of 'secondary metabolite synthesis' (flavonoid 3′ hydroxylase, l‐rhamnosyltransferase) in wild Cajanus species consistent with a high concentration of isoorientin and the possible presence of its derivative maysin; a strong insecticidal compound in leaves. [ABSTRACT FROM AUTHOR]

TiCnp reinforced AA7150 nanocomposites were prepared through a novel fabrication process (a combination of Vortex/Two‐step Stir Casting/Ultrasonication). The effect of TiCnp (0.5, 1.0, 1.5, and 2.0 wt.%) and ultrasonication on both microstructure behavior as well as mechanical properties were investigated at room temperature. Microstructural studies were analyzed through optical and scanning electron microscopy for grain size refinement, nanoparticle distribution and failure analysis. Grain refinement and homogeneous distribution of nanoparticles were achieved due to the ultrasonication effect. The mechanical properties increase with the increase of TiCnp wt.%. The optimal peak value at 175 MPa in tensile strength, 177.05 HV in microhardness, and 41.07 µm in grain size reduction were achieved at 1.5 wt.% of TiCnp content, which was around 48.31% and 17.4% enhanced in strength, in microhardness and 52.37% in grain size reduction. These peculiar achievements resulted from the homogeneous dispersion of TiC nano‐particulates in the nanocomposite material through a novel fabrication process. [ABSTRACT FROM AUTHOR]

A series of bisphosphoramides of the type R2P(O)NHCH2CH2NHP(O)R2 (L) (where R=n‐butyl, n‐hexyl, n‐octyl, ethoxy, phenyl) is synthesized in two‐steps by Atherton‐Todd reaction of ethylenediamine and H‐phosphonate derived from the reaction of diethylphosphite and the Grignard reagent. These ligands were employed in the preparation of La(III) and Th(IV)complexes of the general type [LaCl3(L)2]n and [Th(NO3)4Th(IV)2]. Notably, La(III) complexes of bisphosphoramides are found as infinite coordination polymers with bridging phosphine oxide ligands in an intermolecular fashion. In contrast, Th(IV) complexes are formed with two chelating bisphosphoramide ligands around the metal center intramolecularly. All these ligands and the corresponding metal complexes are characterized by spectroscopic and analytical data. The single‐crystal X‐ray analyses of lanthanum and thorium complexes each confirm the coordination modes. Further, these ligands were evaluated to check the extraction behavior with Am(III), U(VI), Th(IV), and Pu(IV) as a function of nitric acid concentration. [ABSTRACT FROM AUTHOR]

Summary: Gastrointestinal diseases including diarrhoea constitute a major cause of morbidity and mortality in infants and young children especially in developing countries. Worldwide deaths among all ages due to diarrhoea during 2015 were estimated to be about 1.31 million, diarrhoeal deaths in children below 5 years of age being 499 000. Rotavirus accounted for about 200 000 deaths. Although diarrhoeal deaths decreased significantly during the last two decades, they still represent the third largest cause of infantile deaths. Several bacterial, viral, parasitic, fungal and non‐infectious diarrhoea causing agents have been identified, but 30% to 40% of diarrhoeal cases remain undiagnosed. Enteroviruses transmit by the faecal‐oral route and replicate first in intestinal cells before spreading to the target organ. They have been associated with diarrhoea in a few studies, but their causative role in diarrhoea in humans has not been systematically demonstrated. In view of the recent demonstration that enteroviruses cause diarrhoea in newborn mice pups, thus validating Koch's postulates, the purpose of this review is to emphasise the importance of recognising enteroviruses as major gastrointestinal pathogens associated with acute and persistent diarrhoea and non‐diarrhoeal increased frequency of bowel movements in infants, young children and adults. Our studies and several other subsequent studies reported from different countries should stimulate strategies to reduce the burden of infantile gastrointestinal disease, which has hitherto remained unaddressed. [ABSTRACT FROM AUTHOR]

The recently discovered twisted graphene has attracted considerable interest. A simple chemical route was found to prepare twisted graphene by covalently linking layers of exfoliated graphene containing surface carboxyl groups with an amine‐containing linker (trans‐1,4‐diaminocyclohexane). The twisted graphene shows the expected selected area electron diffraction pattern with sets of diffraction spots out with different angular spacings, unlike graphene, which shows a hexagonal pattern. Twisted multilayer graphene oxide could be prepared by the above procedure. Twisted boron nitride, prepared by cross‐linking layers of boron nitride (BN) containing surface amino groups with oxalic acid linker, exhibited a diffraction pattern comparable to that of twisted graphene. First‐principles DFT calculations threw light on the structures and the nature of interactions associated with twisted graphene/BN obtained by covalent linking of layers. [ABSTRACT FROM AUTHOR]

Graphene is a well‐known 2D material with potential applications. In recent years, 2D materials of other elements have come to the fore. These are borophene in group III, silicene, germanene and stanene in group IV and phosphorene, arsenene, antimonene and bismuthene in group V. In this article, we discuss the synthesis, structure and properties of the elemental 2D materials beyond graphene. Of the various elemental 2D materials, borophene, silicene and phosphorene are interesting in terms of stability and properties leading to possible applications. We have described potential applications of other 2D materials as well. [ABSTRACT FROM AUTHOR]

Substitution of aliovalent anions in metal oxides imparts significant changes to the electronic structure of the materials. We have been able to fully substitute N3– and F– in place of O2– to obtain Hg2NF. Hg2NF is isostructural with orthorhombic HgO (mineral montroydite). The bond lengths of Hg2NF obtained by Rietveld refinement are dissimilar and the optical band gap of Hg2NF (2.56 eV) is higher than that of HgO (2.2 eV). The elemental composition of Hg, N, and F were obtained by X‐ray photoelectron spectroscopy and found to be 2:1:1. First‐principles calculations show Hg2NF to be a direct band gap semiconductor with the valence band consisting mainly of N (2p) orbitals. The conduction band minimum (CBM) has a mixed contribution from Hg‐6s and N‐2p orbitals. The lowest energy band has a dominant contribution from Hg‐5d states in all the configurations. [ABSTRACT FROM AUTHOR]

We have carried out a combined experimental and theoretical investigation of the structures and properties of a family of cadmium phosphochlorides with varying Cl/Cd and P/Cd ratios, Cd2P3Cl, Cd4P2Cl3, Cd3PCl3, and Cd7P4Cl6. Their optical band gaps are in the visible region and the values are sensitive to the Cl/Cd and P/Cd ratios, leading to an increase and decrease, respectively. First‐principles calculations were used to understand the bonding and electronic structures. All phosphochlorides except Cd2P3Cl possess direct band gaps. The calculated dielectric constants and Born effective charges illustrate the bonding, hybridization, and ionic character in these compounds. The band positions indicate the thermodynamic feasibility to perform water splitting. All systems can be used in the hydrogen evolution reaction (HER), where Cd7P4Cl6 has the highest activity and Cd3PCl3 the lowest. The apparent quantum yield is highest in Cd7P4Cl6 (20.1 %) even without the assistance of a co‐catalyst. The HER activity can be understood on the basis of photoelectrochemical measurements. [ABSTRACT FROM AUTHOR]

van der Waals heterostructures formed by 2D materials have attracted much attention in the last few years. Recently, 2D nanosheets linked by covalent bonds have been found to exhibit novel properties. In the present study we have investigated supramolecular layered heterostructures formed by nanosheets of MoS2 with BC7N, g‐C3N4 and graphene. These materials have been synthesized via a non‐covalent host–guest synthetic design using cucurbit[8]uril (CB[8]) hosts. In addition to offering reversible disassembly, these heterostructures show good visible‐light‐driven hydrogen evolution reaction (HER) activity as well as reasonable gas adsorption and other properties. [ABSTRACT FROM AUTHOR]

Producing hydrogen from water in an efficient manner could significantly reduce consumption of fossil fuels. In this regard the abundant presence of water in oceans offers an important alternative approach for water splitting using seawater. Direct use of seawater for the generation of hydrogen is a difficult and complex process due to the presence of various ions in seawater, which affect the activity of the catalysts and makes the selectivity towards efficient water splitting a challenging task. Herein various ways are reported to efficiently reduce seawater to hydrogen under visible light irradiation by various catalysts already reported by this group. A better performance than pure water was observed in some cases, and in a few cases the opposite was observed, implying that with a proper approach seawater can be efficiently reduced to generate hydrogen. Sea power: Producing hydrogen from water in an efficient manner could significantly reduce consumption of fossil fuels. The abundant presence of water in oceans offers an important alternative approach for water splitting using seawater. Herein various ways are reported to efficiently reduce seawater to hydrogen. [ABSTRACT FROM AUTHOR]

We have prepared borocarbonitride (BxCyNz) nanotubes of various compositions by a simple, template‐ and catalyst‐free procedure. The procedure involves heating borocarbonitride nanosheets at a high temperature (≈ 900 °C), having prepared the nanosheets by heating a mixture of boric acid and glycine at 475 °C. The nanotubes have been characterized by electron microscopy, X‐ray photoelectron spectroscopy and other techniques. Supercapacitor performance of the nanotube with high carbon content, BC3N, is noteworthy, with a specific capacitance of 164 F/g at a current density of 1.0 A/g. [ABSTRACT FROM AUTHOR]

Phosphonates have shown promising specificity and remarkable extractability towards actinide elements. Among all the organophosphorous compounds, phosphonates have the dual advantage of simplicity in preparation coupled with the flexibility to tailor‐make their carbon chain structure. In the present work the relationship between structure and metal binding affinity of phosphonates has been examined both experimentally and quantum mechanically. Symmetrical Diisobutylisobutyl, Diisoamylisoamyl and unsymmetrical Diisoamylhexyl and Diisoamylbutyl branched phosphonates were synthesised and characterised by NMR and GC‐MS. These ligands were used to bind Th(IV), U(VI), Pu(IV) and Am(III) at the liquid‐liquid interface. The ligands also were examined for their physicochemical properties of density, viscosity, aqueous solubility and dielectric constant which are significantly affected by changes in the alkyl chain structure. A combination of physico‐chemical parameters, as well as the structure modulated chemical nature of the extractants, cause variations in the distribution ratios towards metal ions. These effects have been probed in detail using Th(IV), U(VI), Pu(IV) and Am(III) ion extractions and found to correlate with the carbon chain length of the organic groups on the phosphoryl centre. Further, density functional theory was employed to understand the electronic structure of the extractants and metal complexes. The computed complexation energies in the formation of metal‐ligand complexes compared well with the trends observed in the experiments. Both experiment and quantum chemistry emphasizes the importance of the carbon chain structure on the actinide binding ability of phosphonate ligands. Effect of the phosphonate carbon chain structure on their complexation ability towards actinides has been investigated both experimentally and by density functional theory. Minor structural variations produce significant changes in the metal complexation behaviour. These effects are manifested in experimentally derived extraction parameters as well as in the theoretical metal‐ligand binding energetics. The structure‐modulated control on metal binding creates avenues towards tailor‐making extractants for the desired application. [ABSTRACT FROM AUTHOR]

Summary: In this study, methanolic extract of Saraca asoca bark was evaluated for its aphrodisiac potential using male and female Wistar albino rats. Male rats were dosed daily for 54 days at a dose of 100 mg/kg p.o. Sexual activity of male rats was assessed after 14, 28, 42 and 54 days of the study. Male rats were placed in a glass chamber lit with a dim red light (10W) followed by the introduction of sexually receptive female rats in a ratio of 1:1. Improvement in sexual behaviour of male rats was characterised by an increase in both mount frequency and intromission frequency and decrease or reduction in mount latency and intromission latency compared to normal control. After completion of the study, the effect of the S. asoca extract on sperm count, sperm motility and sperm morphology was also assessed. The extract of S. asoca bark was found to be safe as it did not affect these sperm parameters. From this study, it was found that methanolic extract of S. asoca bark plays a role in enhancing sexual behaviour and potential without causing reproductive toxicity. [ABSTRACT FROM AUTHOR]

Abstract: A novel phosphoramidate‐functionalized polymeric resin was synthesized by anchoring diethyl (3‐(1H‐imidazol‐1‐yl)propyl)phosphoramidate group with chloromethylated polystyrene divinylbenzene resin. The grafted resin was characterized using elemental analysis, Fourier transform infrared, solid‐state 31P NMR energy‐dispersive X‐ray spectroscopies, and thermogravimetric analysis. The surface morphology of the functionalized resin was investigated using scanning electron microscopy and the surface area was measured with Brunauer–Emmett–Teller analysis. Sorption affinities of the functionalized resin towards actinides such as Th(IV) and U(VI) were determined under various concentrations of nitric acid solution (0.01–6 mol L−1). Desorption of the actinides from the loaded resin was performed using a solution of 0.01 mol L−1 nitric acid. Reusability of the grafted resin was studied over various successive cycles and the stability of the functional groups on the synthesized resin was monitored using various analytical techniques. © 2017 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

Covalent functionalization of the semiconducting chalcogenide nanoparticles ZnS, ZnSe and CdS by reaction with organic halides, specifically iodobenzenes, has been demonstrated. DFT calculations have thrown light on the electronic structure of the functionalized chalcogenides. Chalcogenides with bonded phenyl groups exhibit a long wavelength charge-transfer band as predicted by theory. Functionalization has been carried out with fluorophores as well. Functionalization of semiconducting chalcogenide particles offers many possibilities for study of their properties and application. [ABSTRACT FROM AUTHOR]

Novel (1-(substituted phenyl)-1 H-1,2,3-triazol-4-yl)methyl-2-(4-oxo-5,6,7,8-tetrahydrobenzo[1,2]thieno[2,3- d]pyrimidin-3(4 H)-yl)acetate derivatives were synthesized. All the compounds showed significant antibacterial activity against Gram-negative ( Escherichia coli and Klebsiella pneumonia) and Gram-positive ( Bacillus subtilis and Bacillus cereus) bacteria. Particularly, (1-(3-nitrophenyl)-1 H-1,2,3-triazol-4-yl)methyl-2-(4-oxo-5,6,7,8-tetrahydrobenzo[1, 2]thieno[2,3- d]pyrimidin-3(4 H)-yl)acetate was found to be most potent against E. coli, K. pneumonia, and B. subtilis with MIC 25 μg/ml . Molecular docking was also performed on purine riboswitch of B. subtilis and thiamine pyrophosphate riboswitch of E. coli . [ABSTRACT FROM AUTHOR]

Aliovalent anion substitution in ZnO, CdS, and related materials brings about drastic changes in their electronic structure and properties, making them colored, with a narrow band gap. Progressive substitution of N and F in ZnO leads to the formation of Zn2NF, with complete replacement of O with N and F. The band gaps of Zn2NF and O-doped Zn2NF are smaller than the band gap in ZnO, because N 2p states create a new sub-band above the valence band. Band-edge energies of these compounds are thermodynamically favorable for water splitting. First-principles calculations of P- and Cl-substituted CdS and ZnS show the presence of a band just above the valence band, due to the p orbitals of the trivalent dopant, resulting in a noticeable reduction in the band gap of these materials. Such substitution of anions can be quite effective in engineering the valence band, and hence, in tuning the related properties of materials. Complete substitution of S with P and Cl in CdS should result Cd2PCl, but the resulting material is Cd2PCl1.5 or Cd4P2Cl3. Cd4P2Cl3 shows a band gap of 2.36 eV and a photoluminescence band at 580 nm. First-principles calculations show it to be an effective photocatalyst for water splitting; it is shown experimentally to exhibit photocatalytic hydrogen evolution in the presence and absence of a sacrificial agent. Moreover, resilience to photocorrosion is a unique property of Cd4P2Cl3. [ABSTRACT FROM AUTHOR]

Aliovalent anion substitution in metal oxides and other inorganic materials has a remarkable effect on the electronic structures of these materials as recently demonstrated in N- and F-cosubstituted ZnO. We have examined ZnO where O is partially substituted with N and Cl and found significant changes in the bond lengths by single-crystal X-ray crystallography in the case of ZnO0.6N0.2Cl0.2. Moderate substitution of N and Cl brings the band gap of ZnO down to 1.93 eV and ren-ders ZnO coloured. These materials are photocatalytically active for hydrogen production. Complete substitution of O by N and Cl results in Zn2NCl, a colourless insulator. First-principles calculations have shown how the presence of a band originating from N-2p states occupying the top of the valence band is responsible for the reduction in the band gap in ZnO. The calculations have also thrown light on the stability and electronic structures of the N- and Cl-cosubstituted ZnO compounds. [ABSTRACT FROM AUTHOR]

Abstract: The covalent functionalization of transition metal dichalcogenides (TMDs) has attracted significant interest because of their novel physicochemical properties for various applications. Herein, we report on amino acid (AA)‐induced solution‐processed simultaneous exfoliation and in situ covalent functionalization of exfoliated molybdenum disulfide (MoS2). Covalent functionalization of MoS2 with AAs was experimentally validated by various spectrochemical characterization and density functional theory calculations. We find that N terminal binding (NH2) of AAs with sulfur defects on exfoliated MoS2 is much more favorable than the C terminal binding (COOH). Notably, the MoS2 flakes have significantly improved biocompatibility with normal intestinal epithelial cell‐6. This exfoliation technique is presented here as general strategy; it is not limited to MoS2 and may apply to exfoliating other MX2 compounds of TMDs. [ABSTRACT FROM AUTHOR]

Covalent functionalization has been effectively employed to attach benzene functionalities to MoS2 and MoSe2 nanosheets by the reaction with para-substituted iodobenzenes bearing −OCH3, −H, and −NO2 as the substituents, where the electron-donating and electron-withdrawing power of the para substituent varies significantly. The functionalization is based on the formation of a C−S or C−Se linkage at the expense of the C−I bond on reaction of the iodobenzene with electron-rich 1T-MoS2 or 1T-MoSe2. The degree of functionalization is in the range 4-24 % range, the value increases with the electron-withdrawing power of the para substituent. Semiconducting 2H-MoS2 and 2H-MoSe2 nanosheets can also be functionalized with iodobenzene by carrying out the reaction in the presence of a Pd0 catalyst. We have also carried out functionalization of 1T-MoS2 with pyrene, coumarin, and porphyrin derivatives. By using first-principles density functional calculations, we show that the bonding of the functional groups with the 1T phase is stronger than with the 2H phase. This is reflected in notable changes in the electronic structure of the former upon functionalization; a gap opens up in the electronic spectrum of the 1T phase. Functionalization with para-substituted benzenes leads to a change in the work function. [ABSTRACT FROM AUTHOR]

We present experimental measurements and first-principles theoretical analysis of high-temperature electron-transport properties of polycrystalline Te-deficient 2H- and 1T′-MoTe2- x. Electron transport measurements in the temperature range 300-673 K show that polycrystalline 2H-MoTe2- x exhibits two regimes of activated conduction: hopping of defect-induced localized carriers at lower temperatures and an extended state conduction at higher temperatures. Its Seebeck coefficient changes from p-type to n-type around 497 K peaking near 370 K, which is ascribed to mixed conduction of carriers. In contrast, 1T′-MoTe2- x exhibits metallic conduction up to 300 K beyond which conductivity slightly increases due to thermal excitation of the minority carriers. 2H- and 1T′ forms of MoTe2- x exhibit thermal conductivity with opposite temperature-dependence due to dominant electronic thermal conductivity in the latter. Using first-principles calculations based on density functional theory, we determine the nature of defect states associated with Te-vacancies in 2H-, 1T′- and Td-MoTe2- x. The defect bands associated with Te vacancies appear within the gap of 2H-MoTe2 and in the pseudo gap of 1T′-MoTe2, thereby reducing the bandgap of the former and making the latter more metallic. These defect states are crucial to understanding the observed trends in the temperature-dependent transport properties of Te-deficient 2H- and 1T′-MoTe2- x. [ABSTRACT FROM AUTHOR]

The standardised extract of root of safed musli ( Chlorophytum borivilianum) was evaluated for its aphrodisiac potential and safety profile on reproductive system. Wistar albino rats were trained to provide sexual experience under a dim red light (10 W) in a glass tank. Male and female rats were placed periodically in the glass tank in a particular order , that is male followed by introduction of the receptive female. Dosing of extract was carried out for 54 days at 125 and 250 mg kg−1 p.o to male rats. On 14th and 28th days, the animals were observed from the cage side for sexual behaviours. Safed musli at both dose levels enhanced sexual vigour and libido which might be useful for treatment of sexual dysfunction in male till 28th day. Safety profile was assessed after 54 days of drug treatment, where both doses showed an increase in sperm count and increase in sperm motility. Thus, it can be stated that both doses possessed the spermatogenic potential, which would be highly beneficial in treating oligospermia or low sperm count. After 54 days of study, there was increase in sperm abnormality (%) at both doses, but not more than 10%, which indicated that this formulation will not induce infertility. [ABSTRACT FROM AUTHOR]