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Using first-principles calculations, we report on the structural and electronic properties of bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H2) molecules inside the cavity for potential H2-storage applications. Decrease in binding energies and desorption temperatures with an accompanying increase in the weight percentage (upto 4%) by increasing the H2 molecular concentration hints at the potential applicability of this study. Moreover, we highlight the role of different density functionals in understanding the decreasing energy gaps and effective carrier masses and the underlying phenomenon for molecular adsorption. Furthermore, energy barriers involving H2 diffusion across minimum-energy sites are also discussed. Our findings provide significant insights into the potential of using bilayer h-BN in hydrogen-based energy-storage applications.

Lightweight two-dimensional materials are being studied for hydrogen storage applications due to their large surface area. The characteristics of hydrogen adsorption on the h-BN bilayer under the applied electric field were investigated. The overall storage capacity of the bilayer is 6.7 wt % from our theoretical calculation with Eads of 0.223 eV/H2. The desorption temperature to remove the adsorbed H2 molecules from the surface of the h-BN bilayer system in the absence of an external electric field is found to be ∼176 K. With the introduction of an external electric field, the Eads lies in the range of 0.223-0.846 eV/H2 and the desorption temperature is from 176 to 668 K. Our results show that the external electric field enhances the average adsorption energy as well as the desorption temperature and thus makes the h-BN bilayer a promising candidate for hydrogen storage.

In this work, we present our predictions on lithium niobate LiNbO3 concerning its structural, electronics, thermal and optical properties. These predictions are done by means of first-principles ca...

Non-vitamin K antagonist oral anticoagulants (NOACs) include thrombin inhibitor dabigatran and coagulation factor Xa inhibitors rivaroxaban, apixaban, edoxaban, and betrixaban. NOACs have several benefits over warfarin, including faster time to the achieve effect, rapid onset of action, fewer documented food and drug interactions, lack of need for routine INR monitoring, and improved patient satisfaction. Local hemostatic measures, supportive care, and withholding the next NOAC dose are usually sufficient to achieve hemostasis among patients presenting with minor bleeding. The administration of reversal agents should be considered in patients on NOAC's with major bleeding manifestations (life-threatening bleeding, or major uncontrolled bleeding), or those who require rapid anticoagulant reversal for an emergent surgical procedure. The Food and Drug Administration (FDA) has approved two reversal agents for NOACs: idarucizumab for dabigatran and andexanet alfa for apixaban and rivaroxaban. The American College of Cardiology (ACC), American Heart Association (AHA), and Heart Rhythm Society (HRS) have released an updated guideline for the management of patients with atrial fibrillation that provides indications for the use of these reversal agents. In addition, the final results of the ANNEXA-4 study that evaluated the efficacy and safety of andexanet alfa were recently published. Several agents are in different phases of clinical trials, and among them, ciraparantag has shown promising results. However, their higher cost and limited availability remains a concern. Here, we provide a brief review of the available reversal agents for NOACs (nonspecific and specific), recent updates on reversal strategies, lab parameters (including point-of-care tests), NOAC resumption, and agents in development.

Groundwater is an important source for drinking and irrigation purposes. Due to anthropogenic activities, heavy metals have been leaching due to industrial waste and agricultural activities to the ...

In this study, the electronic and optical properties of the double perovskite (DP) oxides Pb2ScMO6 (M = Sb, Ta) were systematically investigated using the full-potential linearized augmented plane wave model. Calculations were performed using both the generalized gradient approximation and modified Becke–Johnson potentials. The results showed that the O-atom is responsible for the maxima in the density of states (DOS) in the valence band, whereas the Sc-atom contributes to the maximum DOS in the conduction band. The dielectric constants, absorption coefficients, and reflectivity were also calculated for these systems. The results indicated the presence of wide band gaps in both of these DPs, thereby indicating their insulating semiconducting nature.

Salicylic acid (SA) and root associated Pseudomonas fluorescens are known inducers of systemic resistance and influence plant defense responses including reprogramming of cellular mechanisms in response to biotic stress. However, integration of SA, tricyclazole and bioagent P. fluorescens in the integrated disease management practices is not clearly understood. With this rationale the present study was carried out to understand the effects of integration of an anti-penetrant tricyclazole, signaling molecule SA and P. fluorescens UBSPF-10 in modulation of defense cascades and enhancing suppression of Bipolaris sorokiniana in bread wheat (Triticum aestivum L.). Results showed that exogenous application of SA (100 mg L−1) alone and in combination with tricyclazole (750 mg L−1) and P. fluorescens UBSPF-10 significantly increased activation and accumulation of phenylalanine ammonia lyase (PAL), peroxidase, β 1,3-glucanase and chitinase activities in wheat leaves challenged with B. sorokiniana compared to individually treated and control plants. The influence of combined applications of SA, tricyclazole and P. fluorescens UBSPF-10 on lignin content in plant leaves was investigated and it was observed that the combined treatment resulted significant increase in the acid-soluble lignin content in wheat possibly leading to enhanced suppression of disease progression and severity. Furthermore, correlation analysis clearly indicated that enhanced accumulation of lignin in plant cells significantly reduces pathogen infection and invasion of tissue leading to reduction in disease development compared to other treatments. Therefore, it is concluded that combined application of SA, tricyclazole and P. fluorescens UBSPF-10 played an important role in suppression of B. sorokiniana development in wheat plants in a cooperative manner and thus, could be used in the integrated disease management practices of wheat.

Fluoride (F–) pollution in groundwater of the Older Alluvial Plain (OAP) of Delhi has been reported as a major problem. About 34% of the groundwater samples collected for this study had F– level beyond the permissible limit; with F– concentration in the range of 0.14–3.15 mg/L (average 1.20 mg/L). In this context, this article for the first time attempts on the genesis of major ions chemistry and F– pollution in groundwater of OAP Delhi by going beyond the statistical analysis to sediment geochemistry, chemical weathering processes and understanding of the processes using stable environmental isotopes (2H and 18O). The XRD of the OAP sediments revealed the dominance of fluor-biotite, albite, calcite, quartz, and chlorite. Whereas, the separated clay revealed the dominance of chlorite, kaolinite, and illite minerals. The saturation index (SI) values indicated that the groundwater chemistry is in the process of further F– enrichment by way of sediment groundwater interaction. With the given mineralogy of the sediments, the dominance of major ions like Na+, K+, Mg2+, Ca2+, Cl– and F– has been attributed to chemical weathering of biotites, phlogopites, albite, and calcite during sediment–water interaction. While the dominance of SO42– has been attributed to anthropogenic sources and confirmed by its association with heavier stable isotopes of hydrogen (δ2H: −50.44 to −40.02‰) and oxygen (δ18O: −7.19 to −5.62‰) indicating evaporative enrichment during isotopic fractionation.

We have investigated the electronic and optical properties of bilayer AA′ stacked hexagonal Boron Nitride (h-BN) with B and N vacancy defects by using density functional theory (DFT). The two single layers of h-BN are stacked in layers to form the h-BN bilayer. The inter-layer interaction between the two layers of h-BN bilayer is governed by the introduction of van der Waals potential (vdW). The calculated energy band gap for the pristine h-BN bilayer is found to be ~4.56 eV. The density of states (DOS) and electronic band structure showed that both Boron and Nitrogen vacancies in bilayer h-BN results in magnetic ground state. Considering the presence of 1,3,4-Boron vacancies, half-metallic character is observed. However, the 2 Boron vacancy resulted in metallic character. The bilayer with 1,2,3,4-Nitrogen vacancies preserved the semiconducting band gaps of different width in both the spin channels which are significantly less than the pristine band gap. Also, B and N vacancy induces ferromagnetism in the h-BN bilayer. The maximum total magnetic moment for the Boron vacant system is 6.583μB in case of 4-Boron vacancy defects. In case of Nitrogen vacancy system it is found to be 3.926 μB for 4-Nitrogen vacancy defects. The optical response of the system is presented in terms of the absorption coefficient, refractive index and dielectric constant for pristine as well as for the defective configurations. Negative value of dielectric constant for Boron vacant system has been observed in the energy range 0.9–1.4 eV and for Nitrogen vacant system the energy range 0.5–0.8 eV. These results open an opportunity for it's utilization in the negative index optical materials. The current study shows that B and N vacancies in bilayer h-BN could have potential applications in nano-structure based electronics, optoelectronics and spintronic devices.

Research in the area of coatings focuses primarily on the mechanism for the formation of film on different substrates. Because of environmental hazards related to solvent evaporation and its cost, the ambient cured waterborne systems are emerging as one of the better option for achieving superior properties in high performance applications. The properties like adhesion, gloss, hardness, water resistance, and so on may also get affected by incorporating higher acrylate in the formation of copolymers based on methyl methacrylate (MMA). The swelling behavior of any polymer network depends upon the nature of the polymer, polymer solvent compatibility, and degree of cross-linking. The swelling kinetics of emulsion polymerization of monomers MMA/butyl acrylate was studied to investigate the effect of cross-linkable monomer polypropylene glycol diacrylate (PPGDA). The prepared latex was coated on glass panels and cured at appropriate temperature. According to diffusion-controlled mechanism, the diffusion coefficient for these films varied with degree of cross-linking of the films. From the above discussed swelling behavior of different polymer films, it has been observed that PPGDA content improved the water resistivity of films. This may be due to the cross-linking nature of PPGDA molecule, which increased the cross-link density of the films.

In this study, first-principles investigations were performed using the full-potential linearized augmented plane-wave method of the structural and optoelectronic properties of thorium germinate (ThGeO4), a high-K dielectric material. Under ambient conditions, the structural properties calculated for ThGeO4 in the zircon phase were in excellent agreement with the available experimental data. Furthermore, using the modified Becke -Johnson correction method, the calculated band gaps and optical constants accurately described this compound. Finally, the thermal properties were predicted over a temperature range of 0–700 K and pressures up to 11 GPa using the quasi-harmonic Debye model, where the variations in the heat capacity, primitive cell volume, and thermal expansion coefficients were determined successfully.

Experimental and theoretical studies of the electronic structure of Pr2LiRuO6 (PLR), Nd2LiRuO6 (NLR) and Sm2LiRuO6 (SLR) crystals are reported. The linear optical properties of these compounds have been investigated using density functional theory calculations. The optical anisotropy in these compounds is revealed from their computed optical properties, such as their complex dielectric functions and refractive indices. The calculations show that SLR has a relatively large birefringence (Δn = 0.06) compared to NLR and PLR, which is important for mid-infrared nonlinear optical applications. We propose that the O 2p to Ru 4d transition is primarily responsible for the origin of optical activity in these materials while the origin of the optical anisotropy in these materials results from the asymmetrically oriented Ru–O bonds in the RuO6 octahedra of the unit cell. The evolution of the Ru 3d core-level signals as obtained from the X-ray photoemission spectroscopy measurements provide confirmation of a dynamic increment in the electron correlations as we move from PLR and NLR to SLR.

Background. Sarcomatoid squamous cell carcinoma is a rare and aggressive form of cervical cancer. We report a case of metastatic sarcomatoid squamous cell carcinoma (SSCC) of cervix that presented with an anterior chest wall mass. Case. A 43-year-old Hispanic female presented with a two-month history of a central chest wall mass. The patient’s only past medical history was SSCC of the cervix, stage IIB, diagnosed two years priorly. She underwent neoadjuvant chemoradiation therapy (CRT) with cisplatin followed by radical hysterectomy. Surgical margins were positive which led to adjuvant CRT with carboplatin and paclitaxel. PET scan 4 months after the postoperative treatment was negative for recurrence and metastatic disease. On current presentation, the CT chest revealed anterior mediastinal destructive soft tissue mass involving sternum, and the biopsy showed SSCC. The patient received palliative radiation therapy to her chest with improvement in pain and ability to swallow. After discussing the prognosis she refused further chemotherapy and decided on hospice care. Conclusion. Despite good response to first-line therapy, SSCC tends to recur early and does not respond to second-line therapy. Radiation therapy seems to be the most effective modality for treatment, but randomized controlled trials of therapy are impractical.

TIMP-3 is one of four tissue inhibitors of matrix metalloproteinases, the endogenous inhibitors of the matrix metalloproteinase enzymes. These enzymes have an important role in metastasis, in the invasion of cancer cells through the basement membrane and extracellular matrix. TIMP-1, -2 and -4 both promote and inhibit tumour development, in a context-dependent manner, however TIMP-3 is consistently anti-tumourigenic. TIMP-3 is also the only insoluble member of the family, being either bound to the extracellular matrix or the low density lipoprotein-related protein-1, through which it can be endocytosed. Levels of TIMP-3 have also been shown to be regulated by micro RNAs and promoter hypermethylation, resulting in frequent silencing in many tumour types, to the extent that its expression has been suggested as a prognostic marker in some tumours, being associated with lower levels of metastasis, or better response to treatment. TIMP-3 has been shown to have anti-metastatic effects, both through inhibition of matrix metalloproteinases and ADAM family members and downregulation of angiogenesis. This occurs via interactions with receptors including VEGF, via modulation of signaling pathways and due to protease inhibition. TIMP-3 has also been shown to reduce tumour growth rate, most often by inducing apoptosis by stabilisation of death receptors. A number of successful mechanisms of delivery of TIMP-3 to tumour or inflammatory sites have been investigated in vitro or in animal studies. It may therefore be worthwhile further exploring the use of TIMP-3 as a potential anti-metastatic or anti-tumorigenic therapy for many tumour types.

The aim of the present study was to evaluate the impact of Trichoderma harzianum UBSTH-501- and methyl jasmonate-induced systemic resistance and their integration on the spot blotch pathogen, Bipolaris sorokiniana through enhanced phenylpropanoid activities in bread wheat (Triticum aestivum L.). It was found that the application of MeJA (>100 mg L–1) inhibits the germination of B. sorokiniana spores under controlled laboratory conditions. To assess the effect of MeJA (150 mg L–1) in combination with the biocontrol agent T. harzianum UBSTH-501 in vivo, a green house experiment was conducted. For this, biocontrol agent T. harzianum UBSTH-501 was applied as seed treatment, whereas MeJA (150 mg L–1) was applied 5 days prior to pathogen inoculation. Results indicated that application of MeJA (150 mg L–1) did not affect the root colonization of wheat by T. harzianum UBSTH-501 in the rhizosphere. The combined application of T. harzianum UBSTH-501 and MeJA also enhanced indole acetic acid production in the rhizosphere (4.92 μg g–1 of soil) which in turn helps in plant growth and development. Further, the combined application found to enhance the activities of defense related enzymes viz. catalase (5.92 EU min–1 g–1 fresh wt.), ascorbate peroxidase [μmol ascorbate oxidized (mg prot)–1 min–1], phenylalanine ammonia lyase (102.25 μmol cinnamic acid h–1 mg–1 fresh wt.) and peroxidase (6.95 Unit mg–1 min–1 fresh wt.) significantly in the plants under treatment which was further confirmed by assessing the transcript level of PAL and peroxidase genes using semi-quantitative PCR approach. The results showed manifold increase in salicylic acid (SA) along with enhanced accumulation of total free phenolics, ferulic acid, caffeic acid, coumaric acid, and chlorogenic acid in the leaves of the plants treated with the biocontrol agent alone or in combination with MeJA. A significant decrease in the disease severity (17.46%) and area under disease progress curve (630.32) were also observed in the treatments with biocontrol agent and MeJA in combination as compared to B. sorokiniana alone treated plant (56.95% and 945.50, respectively). Up-regulation of phenylpropanoid cascades in response to exogenous application of MeJA and the biocontrol agent was observed. It was depicted from the results that PAL is the primary route for lignin production in wheat which reduces cell wall disruption and tissue disintegration and increases suberization and lignification of the plant cell as seen by Scanning Electron microphotographs. These results clearly indicated that exogenous application of MeJA with T. harzianum inducing JA- and/or SA-dependent defense signaling after pathogen challenge may increase the resistance to spot blotch by stimulating enzymatic activities and the accumulation of phenolic compounds in a cooperative manner. This study apparently provides the evidence of biochemical cross-talk and physiological responses in wheat following MeJA and biocontrol agent treatment during the bio-trophic infection.

The hydrogen storage capacity of Boron Nitride nanosheet has been performed by using density functional theory (DFT). All the structural and electronic properties of a monolayer BN nanosheet are in well agreement with the previously reported results. Out of the four possible adsorption sites, centre is the most favourable adsorption site for H 2 molecule with binding energy ∼ 0.212 eV/H 2 . We have proceeded our calculations considering this adsorption site. The calculated direct band gap within GGA and HSE for pristine h -BN monolayer are found to be 4.669 eV and 5.63 eV, respectively. In our calculation the Hydrogen storage capacity of BN nanosheet was found to be 6.7 wt.% well within benchmark value (6.0%) with an average adsorption energy of ( ∼ 0.128 eV/H 2 ). Bader analysis revealed that the charge transfer from BN nanosheet to the H 2 molecule is very low (0.004–0.065 ∣ e ∣ ) leading to weak binding of the H 2 molecule. The calculated desorption temperature was found to be low due to low average adsorption energy of the H 2 molecule. Also, upon increasing the number of H 2 molecule adsorption a feeble tuning of the band gap has been observed due to the contribution of the 1 s orbital of H 2 molecule.

The band structure calculation was performed using the Full Potential Linearized Augmented Plane Wave Method (FP-LAPW) within a frame work of Density Functional Theory (DFT). We have observed a band gap in cubic bulk Silicon where as a Silicon atomic chain shows a Dirac cone like features along the ∆-symmetry, ~3.0 eV above Fermi energy (EF). An indirect band gap of about 1.16 eV is observed in case of bulk Si crystal. The narrow band gap has been shifted in case of Si-atomic wire to the conduction region. The shifted band gap in Si-nano structure indicates the semi-metal type behaviour, thereby increasing its electrical conductivity. The Boltzmann semi-classical transport theory is used to calculate the thermoelectric properties. The ZT value of Si atomic chain is ~1.55 at 120 K, which is higher than the experimental value, 1.2.

The structural, electronic and magnetic properties of Fe bulk and the monatomic Fe-nano wire has been theoretically investigated within the full potential linearized augmented plane wave (FP-LAPW) based on density functional theory (DFT). This work is a comparative study of Fe-bulk and the 1D Fe chain. A most commonly adopted GGA approximation is use for electron exchange correlation. In our calculation the property of bulk is predicted to be magnetic metal. Though there is no significant band gap at the Fermi level (EF) in Fe-wire, whereas the presence of deep valley (Spin up) and a peak(Spin down) at the EF shows the phenomenon of high antisymmetric density of states (DOS). The presence of high antisymmetric DOS may lead to spin polarization at the EF. Also the two anti-symmetric sharp peaks at two different energies give the exchange splitting. The exchange splitting between the degenerated d-states is dispersed and not much effective in the bulk system but the splitting between t2g states is very prominent in Fe-chain which enhanced the magnetic moment.

The field experiment was conducted at Agronomy Research Farm of N.D.U.A. and T., Kumarganj, Faizabad during Rabi season of 2013-14 to study the performance of lentil varieties under rainfed condition in respect of growth and development, yield and yield contributing characters, quality and economics. Twelve varieties of lentil IPL-81, K-75, NDL-1, IPL-406, DPL-15, PL-5, PL-234, PL-4, DPL-62, PL-406, PL-63 and HUL-57 were tested in Randomized Block Design (RBD) with three replications. The soil of the experimental field was silty loam in texture, having pH 8.3, organic carbon 0.35 per cent, available nitrogen 175 kg ha -1 , phosphorus 14.50 kg ha -1 , potassium 248.50 kg ha -1 and electrical conductivity 0.41dSm -1 . The performance of PL-406 variety of lentil was found significantly superior over rest of the varieties in respect of all growth, yield and yield contributing characters except plant height and test weight. The maximum plant height was recorded in IPL-406 variety while the higher test weight (g) was recorded in DPL-62 variety. The highest net return (Rs. 73743 ha -1 ) and B:C ratio (4.3) was obtained with PL-406 variety of lentil under the rainfed condition.

The hypothesis underlying this current work is that fresh juice expressed from Papua New Guinea (PNG) medicinal plants (succus) will inhibit human Cytochrome P450s (CYPs). The CYP inhibitory activity identified in fresh material was compared with inhibition in methanol extracts of dried material. Succus is the most common method of traditional medicine (TM) preparation for consumption in PNG. There is increasing concern that TMs might antagonize or complicate drug therapy. We have previously shown that methanol extracts of commonly consumed PNG medicinal plants are able to induce and/or inhibit human CYPsin vitro. In this current work plant succus was prepared from fresh plant leaves. Inhibition of three major CYPs was determined using human liver microsomes and enzyme-selective model substrates. Of 15 species tested, succus from 6/15 was found to inhibit CYP1A2, 7/15 inhibited CYP3A4, and 4/15 inhibited CYP2D6. Chi-squared tests determined differences in inhibitory activity between succus and methanol preparations. Over 80% agreement was found. Thus, fresh juice from PNG medicinal plants does exhibit the potential to complicate drug therapy in at risk populations. Further, the general reproducibility of these findings suggests that methanol extraction of dried material is a reasonable surrogate preparation method for fresh plant samples.

First, we have considered the two structures of MoS2: one with the hole as no atom is present in the center of the hexagonal cage termed as 1H-MoS2 and the second one with the presence of an atom at the center of the hexagonal cage is 1T-MoS2. We started the calculation employing generalized gradient approximation (GGA) and modified Becke Johnson (mBJ) within a framework of density functional theory (DFT). Interestingly, both GGA and mBJ have given the same low value of band gaps. Therefore, further calculation has been proceeded with the computationally more expensive hybrid functionals like Heyd-Scuseria-Ernzerhof (HSE) and Becke-Lee-Yang-Par (BLYP) within the LCAO-DFT approach. The calculated value of band gap from HSE is found to be 2.35 eV, compared with the previously reported band gap from GW method. However, the direct band gap calculated by BLYP method is 1.83 eV which is consistent with some of the experimental results. The presence of the direct band gap along K - K symmetry in UV–vis range predicts that 1H-MoS2 is a potential candidate for the optoelectronic applications.

The present investigation was aimed at evaluating the impact of earthworm grazed and Trichoderma harzianum biofortified spent mushroom substrate (SMS) on natural antioxidant and nutritional properties of tomato. Results of the investigation reveal that earthworm grazing and T. harzianum bio-fortification led to significant improvement in the physico-chemical properties of fresh SMS and its application increased the accumulation of natural antioxidants and mineral content in tomato as compared to either T. harzianum biofortified SMS or fresh SMS. In particular, the earthworm grazed, T. harzianum biofortified SMS (EGTHB-SMS) was found to inhibit lipid peroxidation and protein oxidation with significant increase in total polyphenol and flavonoid content in tomato. Further, it increased Fe2+/Fe3+ chelating activity, superoxide anion radical scavenging activity compared to other treatments. The results thus suggest an augmented elicitation of natural antioxidant properties in tomato treated with EGTHB-SMS, resulting in a higher radical scavenging activity, that is highly desirable for human health. In addition, the use of SMS to enhance the nutritional value of tomato fruits becomes an environment friendly approach in sustainable crop production.

A density functional theory (DFT) employing generalized gradient approximation (GGA) and modified Becke Johnson (TB-mBJ) potential have been used to study the electronic, magnetic and optical properties of A 2 FeReO 6 (AFRO). The presence of indirect band gap of majority electrons at E F and the conducting behaviour of minority electrons predicts these materials to be a half metallic ferrimagnets. The GGA band gaps are enhanced with the implementation of a new electron exchange semilocal potential called TB-mBJ. The real and imaginary parts of dielectric function, refractive index, absorption coefficient and reflectivity are calculated. The inter-band transitions to the optical properties are analyzed with the band structures.

Heavy metals are natural constituents of the environment, but indiscriminate use for human purposes has altered their geochemical cycles and biochemical balance. This results in excess release of heavy metals such as cadmium, copper, lead, nickel, zinc etc. into natural resources like the soil and aquatic environments. Prolonged exposure and higher accumulation of such heavy metals can have deleterious health effects on human life and aquatic biota. The role of microorganisms and plants in biotransformation of heavy metals into nontoxic forms is well-documented, and understanding the molecular mechanism of metal accumulation has numerous biotechnological implications for bioremediation of metal-contaminated sites. In view of this, the present review investigates the abilities of microorganisms and plants in terms of tolerance and degradation of heavy metals. Also, advances in bioremediation technologies and strategies to explore these immense and valuable biological resources for bioremediation are discussed. An assessment of the current status of technology deployment and suggestions for future bioremediation research has also been included. Finally, there is a discussion of the genetic and molecular basis of metal tolerance in microbes, with special reference to the genomics of heavy metal accumulator plants and the identification of functional genes involved in tolerance and detoxification.

In this work, we have theoretically investigated the band structure of antiperovskite chromium-based carbides and nitrides Cr 3 PX (X = C and N) using the first-principles calculation based on the FP-APW+LO method. The principal structural properties i.e., lattice constants ( a , b , c ) and internal parameters are in accordance with the experimental results. The calculated values of elastic constants indicated that the mechanical strength for both Cr 3 PC and Cr 3 PN compounds at (001) plane is higher than the (100) and (010) planes. Moreover, the Cr 3 PX compounds are expected to be hard materials with ductile nature. In addition, we have found that the FM ground state of herein materials Cr 3 PC and Cr 3 PN are energetically favorable with low magnetic moments of about 2.27 and 2.94 μ B , respectively, confirming that these are weak ferromagnets. Based on the spin-polarized electronic band structure we have found that both alloys have metallic behavior, such behavior has been shown in the calculated electrical conductivity. We have also estimated other thermoelectric constants like the Seebeck coefficient, thermal conductivity, power factor and electrical resistivity of Cr 3 PC and Cr 3 PN compounds.

The present investigation was made with an attempt to develop shrikhand by partial addition of different level of sapota pulp and cocoa powder and to evaluate its effect on nutritional and microbial quality. The sapota pulp was incorporated at 7,14 and 21 percent levels . The cocoa powder at the rate of 2% was incorporated in all samples including control. Physico-chemical analysis, total solids, acidity, carbohydrate, moisture, fat, protein, ash, antioxidant and TPA, was done for estimating nutritional content safety. The shrikhand with 14% level sapota pulp was found to be highly acceptable. Physico-chemical and nutritional quality has been evaluated.

Stabilty constant of binary complexes of Fe(III) and Mn(II) with medicinally important ligand chloramphenicol antibiotics in solution were determined by paper electrophoretic technique. Stability constant of the complexes were determined at 25°C temperature and 0.1M (HClO4) ionic strength. Our study is based upon the migration of a spot of metal ions on a paper strip at different pH against mobility gives information about the binary complexes and permits to calculate their stability constant. The stability constant data revealed that chloramphenicol may be used as chelating agent in chelation for medical treatment of metal overload or poisoning.

Quantitative studies of complex formation from the determination of stability constants of the binary complexes of metal (II)/(III)alizarin and also the mixed complexes of metal (II)/(III)alizarin-NTA have been described using paper electrophoretic technique. The stability constant of metal-(II)/(III)-alizarin are found to be 105.14, 104.84, 104.44 and 104.14 and mixed complexes of metal (II)/(III) have been found 105.40,105.10,105.00 and 104.70 for Cr(III), Cu(II),Ni(II) and Zn(II) respectively at 350C and ionic strength I=0.1 mol dm-3 (HClO4).

The electronic, optical and elastic properties of BeX were performed within full potential liberalized augmented plane wave method based on density functional theory (DFT). Generalized gradient approximation (GGA) and modified Becke Johnson (TB-mBJ) potential were used for exchange correlation. The mBJ gives improved band gap as compare to GGA and in close agreement with the experimental results. The present band gaps of BeS, BeSe and BeTe calculated within mBJ are 4.40, 4.0 and 2.40 eV respectively.

The ground state electronic properties of bulk (W) were studied within the density functional theory (DFT). We have also analyzed the momentum- (q-) dependent loss function, dielectric constant, and optical conductivity (OC) within TD-DFT random-phase approximation (RPA). The loss function is plotted in the energy range 0–55 eV. The energy loss function spectrum shows four prominent peaks, two lower peaks below along with two sharp peaks above 30 eV. The different nature of peaks depends on the momentum transfer q. The peak caused by interband transition showed a less pronounced dispersion. From the dielectric function curve we have predicted the plasmon excitation at around 1.75 eV and calculated the corresponding plasma frequency (ωp)=26.585×1014 s−1.

Aqueous emulsions used as binders in solvent-free paint formulations have to cope with the challenge to guarantee an excellent film formation and appearance as well as good properties. One strategy to fulfill these contradictory requirements is the employment of pure poly(acrylate) resins synthesized by emulsion polymerization. Kinetic studies involving free radical emulsion polymerization of methyl methacrylate (MMA)- co- n-butyl acrylate (BA) are carried out, so that the effect of BA on polymerization of MMA can be interpreted. In this study, the effect of emulsifier and initiator on the kinetics of polymerization was studied. The polymers were characterized using different analytical tools. The surface tension and contact angle of latexes were also measured by varying the concentration of monomer feed ratios. The results indicated that the incorporation of comonomer enhances the properties of coating formulation of polyacrylates.

In search of half-metallic ferromagnetism, we have studied the electronic and magnetic properties of Co2VSb by using the different tools like GGA, LSDA+U and mBJ potential based on density functional theory (DFT). The compound Co2VSb is analogous to Co2VAl, Co2VSn and Co2VGa , these compounds were studied theoretically and experimentally by Buschow and Engen. We expect the similar kind of properties from Co2VSb as that of Co2VAl, Co2VSn and Co2VGa. The mBJ potential is considered to be more effective as compared to LDA and GGA which gives higher value of band gap. The theoretical lattice constant obtained from volume optimization is 6.072 A. The calculated value of energy gaps was found to be 0.20 eV, 1.00 eV and 1.30 eV for GGA, LSDA+U and mBJ respectively. Our results of band gap calculation predicts that mBJ overestimate the results of GGA, LSDA and LSDA+U.

A recently developed successful approach to achieve the balanced properties involves the copolymerization of film forming monomers like acrylate and methacrylates with crosslinkable monomers. The crosslinker used in the copolymerization of acrylates are basically compound with at least two non-conjugated ethylenic double bonds in their molecule. The kinetics of esterification of multifunctional monomers were investigated using poly(propylene glycol) diacrylates. The effect of methyl group on reaction kinetics was investigated. The diacrylate / dimethacrylate based on polypropylene glycol (molecular weight 400) were synthesized by reacting with acrylic / methacrylic acid in presence of a catalyst. The decrease in acid value and the presence of prominent peak, –C = O stretching, at 1,731 cm−1 showed the formation of diacrylate and dimethacrylate. The value of rate constant for PPGDA at all temperatures were higher than that for PPGDA, indicating that the reactivity of PPG towards acrylic acid is more than methacrylic acid.

The electronic band structures and magnetic moments of filled skutterudite EuRu 4 P 12 has been studied by using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). Local spin density approximation (LSDA) is used for the exchange–correlation potential. The spin–orbit interaction has significant influence on the band structures causing the splitting of f -band showing the ferromagnetic nature of this type of compound with effective magnetic moment of 5.98 μ B . Optical constants including dielectric function, optical reflectivity, refractive index, electron energy loss and optical conductivity are calculated for photon energy radiation. The study of electronic band structures near the Fermi energy level shows the compound to be suitable for effective thermoelectric application.