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.

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 theandorbitals.

Non-Linear Kinetics of The Lithium Metal Anode on Li PS 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.

Effect of isopropyl side chain branching and different anions on electronic structure, vibrational spectra, and hydrogen bonding of isopropyl-imidazolium-based ionic liquids: Experimental and theoretical investigations.

In the present work, four branched methylated, 1,2-dimethyl-3-isopropyl-imidazolium (i-[CDmim]) and protonated,1-methyl-3-isopropyl-imidazolium (i-[Cmim])-based ionic liquids (ILs) with varying anion (Br, BF, PF, and NTf) were synthesized and investigated by NMR, infrared (IR) and Raman spectroscopy. Based on infrared and Raman spectroscopy, complete vibrational assignments have been performed. The IR and Raman analysis revealed that the vibrational spectra are virtually unaffected upon methylation, while significant frequency changes were observed by changing anion.

Decreasing toxicity and increasing photoconversion efficiency by Sn-substitution of Pb in 5-ammonium valeric acid-based two-dimensional hybrid perovskite materials.

The toxicity of Pb in halide-based hybrid perovskite materials stands in the way of their more extensive use, despite their excellent optical properties, high stability and very good photoconversion efficiency. The presented work focuses on addressing the toxicity issues in 2D perovskites. We use 5-ammonium valeric acid (AVA) as an organic spacer and partially or completely eliminate Pb by Sn and apply first principles-based density functional theory (DFT) calculations to determine the properties of these systems.

Glucose-induced self-assembly and phase separation in hydrophilic triblock copolymers and the governing mechanism.

Poly(ethylene oxide, EO)-poly(propylene oxide, PO)-poly(ethylene oxide, EO)-based triblock copolymers (BCPs) with 80% hydrophilicity stay molecularly dissolved as Gaussian chains at ambient temperature, even at fairly high concentrations (>5 %w/v). This study presents the plausible micellization behaviour of such very-hydrophilic Pluronics® - F38, F68, F88, F98, and F108 - incited upon the addition of glucose at low concentrations and temperatures. The outcomes obtained from phase behaviour and scattering studies are described.

Strong-field ionization of CHCl: proton migration and association.

Strong-field ionization of CHCl using femtosecond laser pulses, and the subsequent two-body dissociation of CHCl along H ( = 1-3) and HCl forming pathways, have been experimentally studied in a home-built COLTRIMS (cold target recoil ion momentum spectrometer) setup. The single ionization rate of CHCl was obtained experimentally by varying the laser intensity from 1.6 × 10 W cm to 2.

Mobility driven thermoelectric and optical properties of two-dimensional halide-based hybrid perovskites: impact of organic cation rotation.

The pivotal impact of organic cation rotation may result in structural complexity in two-dimensional (2D) halide-based hybrid perovskites. The crucial role of the orientation of the organic cation (MA = CHNH) in the 2D Ruddlesden-Popper phase (2DRP) is explored using density functional theory (DFT) calculations. Our results propose that the MA cation rotation imposes the structural distortion in the PbI network, which is further responsible for the changes in nature and value of the electronic bandgap, charge density and optical absorption.

Improvement in metal vapor laser performance with reduction in localized electric field at electrodes.

Electrode geometry plays a vital role in metal vapor laser performance. It has been observed that by modifying the electrode geometry, the electric field enhancement near the electrode can be reduced. Reduction in the localized electric field causes reduction in the phantom current in the metal vapor laser.

A comprehensive multidisciplinary investigation on CO capture from diesel engine.

Climate change and global warming are the visible consequences of the increased amount of carbon dioxide (CO) in the atmosphere. Among the various sources of anthropogenic CO emission, the diesel engine has a significant contribution. The development of a reliable system to efficiently minimize CO emissions from diesel engines to the safest level is lacking in the open literature.

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.

Sequential and cellular detection of copper and lactic acid by disaggregation and reaggregation of the fluorescent panchromatic fibres of an acylthiourea based sensor.

We report, for the first time, the self-assembly of an acyl-thiourea based sensor, N-{(6-methoxy-pyridine-2-yl) carbamothioyl}benzamide (NG1), with panchromatic fluorescent fibres and its dual-sensing properties for the sequential detection of Cu2+ ions and lactic acid. The panchromatic fibres formed by NG1 were disrupted in the presence of Cu2+ ions and this was accompanied by a visible colour change in the solution from colourless to yellow. The addition of lactic acid to the NG1 + Cu2+ solution, on the other hand, induced re-aggregation to fibrillar structures and the colour of the solution again changed to colourless.

Hybrid Structure of Ionic Liquid and TiO Nanoclusters for Efficient Hydrogen Evolution Reaction.

Hydrogen energy has received significant attention in the renewable energy sector due to its high energy density and environmentally friendly nature. For the efficient hydrogen generation from water, the hydrogen evolution reaction (HER) has to be optimized, which requires a highly efficient electrocatalyst. In this work, a hybrid structure of the ionic liquid (IL) 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (Cmim TfO) and (TiO) nanoclusters with = 2-12 has been investigated in the pursuit of new catalyst materials for effective HER.

Strong-field ionization of polyatomic molecules: ultrafast H atom migration and bond formation in the photodissociation of CHOH.

Strong-field ionization induces various complex phenomena like bond breaking, intramolecular hydrogen migration, and bond association in polyatomic molecules. The H-atom migration and bond formation in CH3OH induced by intense femtosecond laser pulses are investigated using a Velocity Map Imaging (VMI) spectrometer. Various laser parameters like intensity (1.

Fungal Endophytes as Efficient Sources of Plant-Derived Bioactive Compounds and Their Prospective Applications in Natural Product Drug Discovery: Insights, Avenues, and Challenges.

Fungal endophytes are well-established sources of biologically active natural compounds with many producing pharmacologically valuable specific plant-derived products. This review details typical plant-derived medicinal compounds of several classes, including alkaloids, coumarins, flavonoids, glycosides, lignans, phenylpropanoids, quinones, saponins, terpenoids, and xanthones that are produced by endophytic fungi. This review covers the studies carried out since the first report of taxol biosynthesis by endophytic in 1993 up to mid-2020.

Rashba Splitting in Two Dimensional Hybrid Perovskite Materials for High Efficient Solar and Heat Energy Harvesting.

The physical properties of two-dimensional (2D) lead halide based hybrid perovskites are quite exciting and challenging. Further, the role of organic cations in 2D perovskites is still in a debate. We investigated layered (CH(CH)NH)(CHNH)PbI 2D Ruddlesden-Popper (2DRP) phase (M1) and 2D derivative of CHNHPbI (M2) using density functional theory.

Impact of alkyl chain length and water on the structure and properties of 1-alkyl-3-methylimidazolium chloride ionic liquids.

The influence of the length of the alkyl chain and water molecules on the hydrogen-bond interaction of the chloride anion and imidazolium-based cation of the ionic liquid (IL) Cmim Cl (where n = 2, 4, 6, 8, and 10) was investigated by combining attenuated total internal reflection infrared (ATR-IR) spectroscopy and density functional theory (DFT) calculations. Here, for the first time, the conformational isomerism of the alkyl chain of Cmim Cl (n = 2, 4, 6, 8, and 10) is identified by marker IR bands. The IR peak at 1470 cm related to the alkyl chain vibration exhibits a significant perturbation in its intensity and further shows a red shift upon increasing alkyl chain length.

Harnessing the Phytotherapeutic Treasure Troves of the Ancient Medicinal Plant Azadirachta indica (Neem) and Associated Endophytic Microorganisms.

, commonly known as neem, is an evergreen tree of the tropics and sub-tropics native to the Indian subcontinent with demonstrated ethnomedicinal value and importance in agriculture as well as in the pharmaceutical industry. This ancient medicinal tree, often called the "wonder tree", is regarded as a chemical factory of diverse and complex compounds with a plethora of structural scaffolds that is very difficult to mimic by chemical synthesis. Such multifaceted chemical diversity leads to a fantastic repertoire of functional traits, encompassing a wide variety of biological activity and unique modes of action against specific and generalist pathogens and pests.

Impact of Size and Electronegativity of Halide Anions on Hydrogen Bonds and Properties of 1-Ethyl-3-methylimidazolium-Based Ionic Liquids.

The effect of the anion size and electronegativity of halide-based anions (Cl, Br, I, and BF) on the interionic interaction in 1-ethyl-3-methylimidazolium-based ionic liquids (ILs) Cmim X (X = Cl, Br, I, and BF) is studied by a combined approach of experiments (Raman, IR, UV-vis spectroscopy) and quantum chemical calculations. The fingerprint region of the Raman spectra of these Cmim X ion-pairs provides evidence of the presence of the conformational isomerism in the alkyl chain of the Cmim cation. The Raman and IR bands of the imidazolium C-H stretch vibration for Cmim X (X = Cl, Br, I, and BF) were noticeably blue-shifted with the systematic change in size of anions and the electronegativity.

Interplay of Different Moieties in the Binary System 1-Ethyl-3-methylimidazolium Trifluoromethanesulfonate/Water Studied by Raman Spectroscopy and Density Functional Theory Calculations.

The present work reports new insights into specific interactions in aqueous solutions of the ionic liquid (IL) 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (CmimTfO). A systematic investigation based on a combination of Raman spectroscopy and density functional theory (DFT) calculations shows evidence of self-encapsulation of the ionic moiety. Raman spectroscopy reveals preferred interactions between water molecules and the TfO anions.

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

Sodium cobalt metaphosphate [NaCo(PO ) ] has CoO octahedra (CoO ) and shows superior oxygen evolution reaction (OER) activity in alkaline solution, comparable with the state-of-the-art precious-metal RuO 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.

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

A new porphyrin-based compound, [Zn (C H N )(C H N O ) (DEF) ](DEF) (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 Zn 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 -NH groups in the ligand was exploited for anchoring silver nanoparticles through a simple solution-based route.

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.

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.

Multimodality imaging of vaginal rhabdomyosarcoma.

Rhabdomyosarcoma (RMS) is a malignant mesenchymal tumor arising from the embryonal muscle cells (rhabdomyoblasts), and is the most common soft tissue sarcoma in children and young adults accounting for 4-6% of all malignancies in this age group. Though rare overall, embryonal rhabdomyosarcoma is the most common malignancy arising in the pediatric female genitourinary tract with sarcoma botryoides being the most common variant of the tumor. In young and adolescent individuals, the cervix and uterus are affected; whereas in infants, vaginal lesions are more common.