Antiferromagnetically ordered topological semimetals in Hubbard model with spin-orbit coupling.

We examine the possible existence of Dirac semimetal with magnetic order in a two-dimensional system with a nonsymmorphic symmetry by using the Hartree-Fock mean-field theory within the Hubbard model. We locate the region in the second-neighbor spin-orbit coupling vs Hubbard interaction phase diagram, where such a state is stabilized. The edge states for the ribbons along two orthogonal directions concerning the orientation of in-plane magnetic moments are obtained. Finally, the effect of the in-plane magnetic field, which results in the stabilization of the Weyl semimetallic (WSM) state, and the nature of the edge states corresponding to the WSM state for ribbon geometries are also explored.

Semimetallic spin-density wave state in iron pnictides.

We examine the existence of semimetallic spin-density wave (SDW) states in iron pnictides. In the experimentally observed metallic SDW state, the symmetry-protected Dirac cones are located away from the Fermi surface giving rise to tiny pockets and there are also additional Fermi pockets such as one around Γ. We find that the location of a pair of Dirac points with respect to the Fermi surface exhibits significant sensitivity to the orbital splitting between thedxzanddyzorbitals. Besides, in the presence of orbital splitting, the Fermi pockets not associated with the Dirac cones, can be suppressed so that a semimetallic SDW state can be realized. We explain these findings in terms of difference in the slopes and orbital contents of the bands which form the Dirac cone, and obtain the necessary conditions dependent on these two and other parameters for the coexisting Dirac semimetallic and SDW states. Additionally, the topologically protected edge states are studied in the ribbon geometry when the same are oriented either alongxoryaxes.

Non-Linear Kinetics of The Lithium Metal Anode on Li6 PS5 Cl at High Current Density: Dendrite Growth and the Role of Lithium Microstructure on Creep.

Interfacial instability, viz., pore formation in the lithium metal anode (LMA) during discharge leading to high impedance, current focusing induced solid-electrolyte (SE) fracture during charging, and formation/behaviour of the solid-electrolyte interphase (SEI), at the anode, is one of the major hurdles in the development of solid-state batteries (SSBs). Also, understanding cell polarization behaviour at high current density is critical to achieving the goal of fast-charging battery and electric vehicle. Herein, via in situ electrochemical scanning electron microscopy (SEM) measurements, performed with freshly deposited lithium microelectrodes on transgranularly fractured fresh Li6PS5Cl (LPSCl), the LiǀLPSCl interface kinetics are investigated beyond the linear regime. Even at relatively small overvoltages of a few mV, the LiǀLPSCl interface shows non-linear kinetics. The interface kinetics possibly involve multiple rate-limiting processes, i.e., ion transport across the SEI and SE|SEI interfaces, as well as charge transfer across the LiǀSEI interface. The total polarization resistance RP of the microelectrode interface is determined to be ≈ 0.8 Ω cm2 . It is further shown that the nanocrystalline lithium microstructure can lead to a stable LiǀSE interface via Coble creep along with uniform stripping. Also, spatially resolved lithium deposition, i.e., at grain surface flaws, grain boundaries, and flaw-free surfaces, indicates exceptionally high mechanical endurance of flaw-free surfaces toward cathodic load (>150 mA cm-2 ). This highlights the prominent role of surface defects in dendrite growth.

Evidences suggesting a possible role of Vitamin D in COVID 19: The missing link.

The severe acute respiratory syndrome coronavirus 2 is spreading like wildfire with no specific recommended treatment in sight. While some risk factors such as the presence of comorbidities, old age, and ethnicity have been recognized, not a lot is known about who the virus will strike first or impact more. In this hopeless scenario, exploration of time-tested facts about viral infections, in general, seems to be a sound basis to prop further research upon. The fact that immunity and its various determinants (e.g., micronutrients, sleep, and hygiene) have a crucial role to play in the defense against invading organisms, may be a good starting point for commencing research into these as yet undisclosed territories. Herein, the excellent immunomodulatory, antiviral, and anti-inflammatory roles of Vitamin D necessitate thorough investigation, particularly in COVID-19 perspective. This article reviews mechanisms and evidence suggesting the role Vitamin D plays in people infected by the newly identified COVID-19 virus. For this review, we searched the databases of Medline, PubMed, and Embase. We studied several meta-analyses and randomized controlled trials evaluating the role of Vitamin D in influenza and other contagious viral infections. We also reviewed the circumstantial and anecdotal evidence connecting Vitamin D with COVID-19 emerging recently. Consequently, it seems logical to conclude that the immune-enhancing, antiviral, anti-inflammatory, and lung-protective role of Vitamin D can be potentially lifesaving. Hence, Vitamin D deserves exhaustive exploration through rigorously designed and controlled scientific trials. Using Vitamin D as prophylaxis and/or chemotherapeutic treatment of COVID-19 infection is an approach worth considering. In this regard, mass assessment and subsequent supplementation can be tried, especially considering the mechanistic evidence in respiratory infections, low potential for toxicity, and widespread prevalence of the deficiency of Vitamin D affecting many people worldwide.

Sodium Cobalt Metaphosphate as an Efficient Oxygen Evolution Reaction Catalyst in Alkaline Solution.

Sodium cobalt metaphosphate [NaCo(PO3 )3 ] has CoO octahedra (CoO6 ) and shows superior oxygen evolution reaction (OER) activity in alkaline solution, comparable with the state-of-the-art precious-metal RuO2 catalyst. OER catalysts of this metaphosphate are prepared by combustion (Cb) and solid-state (SS) methods. The combustion-assisted method offers a facile synthesis and one-step carbon composite formation. Unusually high catalytic activity was observed in NCoM-Cb-Ar and could be due to chemical coupling effects between NaCo(PO3 )3 and partially graphitized carbon. This novel electrocatalyst exhibits very small overpotential of 340 mV with high mass activity of 532 A g-1 . Good charge transfer abilities and chemical coupling between NaCo(PO3 )3 and amorphous carbon gives the OER activity in NCoM-Cb-Ar.

Encapsulation of Silver Nanoparticles in an Amine-Functionalized Porphyrin Metal-Organic Framework and Its Use as a Heterogeneous Catalyst for CO2 Fixation under Atmospheric Pressure.

A new porphyrin-based compound, [Zn3 (C40 H24 N8 )(C20 H8 N2 O4 )2 (DEF)2 ](DEF)3 (1; DEF=N,N-diethylformamide), has been synthesized by employing 5,10,15,20-tetrakis(4-pyridyl)porphyrin, 1,2-diamino-3,6-bis(4-carboxyphenyl)benzene, and Zn2+ salt at 100 °C under solvothermal conditions. The structure, as determined by single-crystal XRD studies, is three-dimensional with threefold interpenetration. The usefulness of free -NH2 groups in the ligand was exploited for anchoring silver nanoparticles through a simple solution-based route. The silver-loaded sample, Ag@1, was characterized by powder XRD, energy-dispersive X-ray spectroscopy, high-resolution TEM, SEM, X-ray photoelectron spectroscopy, and inductively coupled plasma MS analysis, which clearly indicated that silver nanoparticles with a size of 3.83 nm were uniformly distributed within the metal-organic framework (MOF). The Ag@1 sample was evaluated for possible catalytic activity for the carboxylation of a terminal alkyne by employing CO2 under atmospheric pressure; this gave excellent results. The Ag@1 catalyst was found to be robust, active, and recyclable. The present studies suggest that porphyrin MOFs not only exhibit interesting structures, but also show good heterogeneous catalytic activity towards the fixation of CO2 .

Mycosynthesis of bactericidal silver and polymorphic gold nanoparticles: physicochemical variation effects and mechanism.

AIM: Extracellular synthesis of silver and gold nanoparticles using aqueous cell-free filtrate (CFF) of endophytic Chaetomium globosum and characterization of its bioactive proteins. METHODS: Temperature and pH gradients were used to assess their effects on dimensions of NPs. NPs were tested in vivo for antibacterial activity. MALDI-TOF-MS/MS was used for characterization of CFF proteins. RESULTS: Fungal CFF fabricated nanoparticles of various shape under varied physicochemical conditions. Silver nanoparticles showed significantly (p ≤ 0.5) enhanced antibacterial activity against Staphylococcus aureus and Klebsiella pneumoniae compared with AgNO3. Two prominent CFF proteins showed homology with benzoate 4-monooxygenase cytochrome P450 and ubiquinol-cytochrome c reductase. CONCLUSION: The study achieved controlled mycosynthesis of NPs and explains the hitherto poorly known mechanism of reduction, stabilization and antibacterial activity of nanoparticles.

Spin-wave excitations in the spin-density wave state of doped iron pnictides.

We investigate spin-wave excitations in the spin-density wave state of doped iron pnictides within a five-orbital model. We find that the excitations along ([Formula: see text]) → ([Formula: see text]) are very sensitive to dopings whereas they do not exhibit a similar sensitivity along ([Formula: see text]) → ([Formula: see text]). Secondly, the ellipticity of the elliptical ring-like excitations around ([Formula: see text]) is also very much dependent on doping. Thirdly, the spin-wave spectral weight shifts towards the low-energy region as it moves away from zero doping. We find several features to be in qualitative agreement with the inelastic neutron-scattering measurements for the doped pnictides.

Hypolipidaemic Effects of Gymnema sylvestre on High Fat Diet Induced Dyslipidaemia in Wistar Rats.

INTRODUCTION: Hyperlipidaemia is a well known risk factor for cardiovascular diseases. Lifestyle modification can be the initial step to reduce cholesterol levels. There are various drugs which are used to control dyslipidaemia. Treatment of lipid abnormalities is a lifelong battle. Moreover, the safety and effectiveness of long term lipid lowering treatment are questionable. Gymnema Sylvestre (GS) is a well known herb with various medicinal properties. AIM: To explore the hypolipidaemic activity of GS leaves extract. MATERIALS AND METHODS: Adult healthy female wistar rats, 30 in number, divided into five groups, weighing 150- 200 g were used. Dyslipidaemia was induced in rats by feeding them on high fat diet for four weeks. For the next four weeks GS extract was used as test drug while Atorvastatin was used as standard drug. Blood sample was collected for estimation of lipid profile on day 0, week 4 and week 8. Data was recorded as mean±SEM (Standard error of mean). Paired t-test and one way Analysis of Variance (ANOVA) followed by Dunnett's post hoc test was used for comparison. A p-value <0.05 was considered statistically significant. SPSS Statistics 20 (IBM software) was used for the analysis. RESULTS: Feeding rats with high fat diet for four weeks led to obesity and dyslipidaemia in rats. GS at both the doses (100mg/kg and 200mg/kg) significantly improved the lipid profile. Total Cholesterol (TC), Triglycerides (TG), Very Low Density Lipoprotein (VLDL) and Low Density Lipoprotein (LDL) values reduced significantly while that of High Density Lipoprotein (HDL) increased significantly. GS 200 mg/kg was found more effective than GS 100 mg/kg. GS improved the value of lipid profile significantly but the effect was found inferior to Atorvastatin. CONCLUSION: From the present study it can be concluded that GS possess an effective hypolipidaemic effect. Hence it can be included as an add on therapy in dyslipidaemia after further confirmatory studies.

No More HF: Teflon-Assisted Ultrafast Removal of Silica to Generate High-Surface-Area Mesostructured Carbon for Enhanced CO2 Capture and Supercapacitor Performance.

An innovative technique to obtain high-surface-area mesostructured carbon (2545 m(2) g(-1)) with significant microporosity uses Teflon as the silica template removal agent. This method not only shortens synthesis time by combining silica removal and carbonization in a single step, but also assists in ultrafast removal of the template (in 10 min) with complete elimination of toxic HF usage. The obtained carbon material (JNC-1) displays excellent CO2 capture ability (ca. 26.2 wt % at 0 °C under 0.88 bar CO2 pressure), which is twice that of CMK-3 obtained by the HF etching method (13.0 wt %). JNC-1 demonstrated higher H2 adsorption capacity (2.8 wt %) compared to CMK-3 (1.2 wt %) at -196 °C under 1.0 bar H2 pressure. The bimodal pore architecture of JNC-1 led to superior supercapacitor performance, with a specific capacitance of 292 F g(-1) and 182 F g(-1) at a drain rate of 1 A g(-1) and 50 A g(-1) , respectively, in 1 m H2 SO4 compared to CMK-3 and activated carbon.

Reversible control of pore size and surface chemistry of mesoporous silica through dynamic covalent chemistry: philicity mediated catalysis.

Here, we report the synthesis of adaptive hybrid mesoporous silica having the ability to reconfigure its pore properties such as pore size and philicity in response to the external environment. Decyl chains were reversibly appended to the pore walls of silica through imine motifs as dynamic covalent modules to switch the pore size and philicity in response to pH. This switching of pore properties was used to gate the access of reactants to the gold nanoparticles immobilized inside the nanopores, thus enabling us to turn-on/turn-off the catalytic reaction. The use of such dynamic covalent modules to govern pore properties would enable the realization of intelligent hybrids capable of controlling many such chemical processes in response to stimuli.

2-Thio-ureido-1H-benzimidazol-3-ium chloride monohydrate.

In the title compound, C8H9N4S(+)·Cl(-)·H2O, the cation is approximately planar, with a dihedral angle of 7.71 (8)° between the mean planes of the benzo-imidazole ring system and the thio-urea unit. In the crystal, cations, anions and water molecules of crystallization are linked by O-H⋯Cl, N-H⋯O, N-H⋯Cl and N-H⋯S hydrogen bonds into a three-dimensional network. π-π stacking is observed between the benzene and imidazole rings of neighbouring mol-ecules, the centroid-centroid distance being 3.5774 (11) Å.

Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study.

Raman spectra of neat pyrrole (C(4)H(5)N) and its binary mixtures with dichloromethane (CH(2)Cl(2), DCM) with varying mole fractions of C(4)H(5)N from 0.1 to 0.9 were recorded in order to monitor the influence of molecular interaction on spectral features of selected vibrational bands of pyrrole in the region 600-1600 cm(-1). Only 1369 cm(-1) vibrational band of pyrrole shows a significant change in its peak position in going from neat pyrrole to the complexes. The 1369 cm(-1) band shows (∼6 cm(-1)) blue shift upon dilution and the corresponding linewidth shows the maximum shift at C = 0.5 mole fraction of pyrrole upon dilution which clearly indicates that the concentration fluctuation model plays major role. Quantum chemical calculation using density functional theory (DFT) and ab-initio (MP2 and HF) methods were performed employing high level basis set, 6-311++G(d,p) to obtain the ground state geometry of neat pyrrole and its complexes with DCM in gas phase. Basis set superimpose error (BSSE) correction was also introduced by using the counterpoise method. In order to account for the solvent effect on vibrational features and changes in optimized structural parameters of pyrrole, polarizable continuum model (PCM) (bulk solvations) and PCM (specific plus bulk solvations) calculations were performed. Two possible configurations of pyrrole + DCM complex have been predicted by B3LYP and HF methods, whereas the MP2 method gave only single configuration in which H atom of DCM is bonded to π ring of the pyrrole molecule. This affects significantly the ring vibrations of pyrrole molecule, which was also observed in our experimental results.

Onset and melting of local orbital order.

The onset and melting of locally staggered charge/orbital correlations is investigated within a two-orbital correlated electron model with inter-orbital and inter-site Coulomb interactions. The CE-type orbital correlation exhibits a sharp onset close to the Curie temperature and rapid thermal melting thereafter, which provides quantitative understanding of the (π/2,π/2,0) feature observed in neutron scattering experiments on La(0.7)(Ca(y)Sr(1-y))(0.3)MnO(3) single crystals. In the zig-zag AF state, the CE-type orbital correlations are found to be even more readily stabilized, but only within a narrow doping regime around x = 0.5.

Spin-charge and spin-orbital coupling effects on spin dynamics in ferromagnetic manganites.

Correlation-induced spin-charge and spin-orbital coupling effects on spin dynamics in ferromagnetic manganites are calculated with realistic parameters in order to provide a quantitative comparison with experimental results for spin stiffness, magnon dispersion, magnon damping, anomalous zone-boundary magnon softening and Curie temperature. The role of orbital degeneracy, orbital ordering and orbital correlations on spin dynamics in different doping regimes is highlighted.