Molecular Insights into Alkali Metal Interaction with Redox Active Covalent Organic Framework as Cathode in Batteries.

Covalent organic frameworks (COFs) based organic electrodes have emerged as promising electrode candidates for the development of next-generation alkali metal ion batteries. Density functional theory-based calculations are employed to investigate the interaction of alkali metal atoms with one redox active, crystalline, experimentally synthesized COF, namely TQBQ, which consists of triquinoxalinylene and benzoquinone units in the skeleton. The electrochemical properties such as average adsorption energy, average voltage, and volume change in terms of structure distortion are computed to explore its feasibility as cathode for lithium (Li), sodium (Na), and potassium (K) ion batteries.

MOF-Derived Hollow C, N-Doped CoO Dodecahedral Nanostructure Enwrapped with MgInS Nanosheets for Enhanced Photocatalytic N Reduction.

Design of hierarchical hollow nanoheterostructure materials through interfacial and defect engineering is an innovative approach for achieving optimal charge separation dynamics and photon harvesting efficiency. Herein, we have described a facile technique to fabricate hollow MOF-derived C, N-doped-CoO (C, N-CoO) dodecahedral particles enwrapped with MgInS nanosheets for enhanced N reduction performance. ZIF-67 was initially used as a sacrificial template to prepare hollow C, N-CoO using a carbonization route followed by low-temperature calcination treatment.

Antidiabetic Effect of Standardized Hydroethanolic Extract by Targeting α-Glucosidase and the PTP-1B Signaling Pathway for Alleviating Diabetes in Experimental Model.

Objectives: The study's goal was to find out whether extract has anti-diabetic properties by concentrating on α-glucosidase and the PTP-1B signaling pathway. flowers were used for extraction using Methanol/water (80/20) as solvent.

Methods: LC-MS techniques was used to check the presence of phytoconstituents present in extract.

Trends in diabetes care with special emphasis to medicinal plants: Advancement and treatment.

Diabetic mellitus (DM) is a common metabolic disorder prevailing throughout the world. It may affect a child to an older person depending upon the physiology and the factors influencing the internal metabolic system of the body. Several treatments are available in the market ranges from synthetic drugs, insulin therapy, herbal drugs, and transdermal patches.

Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials.

Potassium poly (heptazine imide) (K-PHI), a crystalline two-dimensional carbon-nitride material, is an active photocatalyst for water splitting. The potassium ions in K-PHI can be exchanged with other ions to change the properties of the material and eventually to design the catalysts. We report here the electronic structures of several ion-exchanged salts of K-PHI (K, H, Au, Ru, and Mg) and their feasibility as water splitting photocatalysts, which were determined by density functional theory (DFT) calculations.

investigation of Cu(In,Ga)Se-based solar cells.

Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years, further systematic investigations are needed to achieve higher performance and lower cost for future solar cells. In conjunction with experiments, computer simulations are powerful tools to investigate the thermodynamics and kinetics of solar cells.

Electrochemical N Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.

The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH) is a promising alternative route for an NH synthesis at ambient conditions to the conventional high temperature and pressure Haber-Bosch process without the need for hydrogen gas. Single metal ions or atoms are attractive candidates for the catalytic activation of non-reactive nitrogen (N), and for future targeted improvement of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance relationships and mechanisms of N activation in such structures. Here, we report density functional theory studies on the NRR catalyzed by single Au and Fe atoms supported in graphitic CN materials.

On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.

The potassium salt of polyheptazine imide (K-PHI) is a promising photocatalyst for various chemical reactions. From powder X-ray diffraction data an idealized structural model of K-PHI has been derived. Using atomic coordinates of this model we defined an energetically optimized K-PHI structure, in which the K ions are present in the pore and between the PHI-planes.

Bioactivity guided isolation of antidiabetic and antioxidant compound from J. Koenig bark.

The present study was designed to identify antidiabetic and antioxidant constituents from ethanol bark extract of a medicinally important mangrove plant J. Koenig, using in vitro bioactivity-guided fractionation. The repeated fractionation of ethanol bark extract (XGEB) by silica gel column chromatography yielded a compound with strong antidiabetic and antioxidant potential.

Interfacing the Core-Shell or the Drude Polarizable Force Field With Car-Parrinello Molecular Dynamics for QM/MM Simulations.

We report a quantum mechanics/polarizable-molecular mechanics (QM/p-MM) potential based molecular dynamics (MD) technique where the core-shell (or the Drude) type polarizable MM force field is interfaced with the plane-wave density functional theory based QM force field which allows Car-Parrinello MD for the QM subsystem. In the QM/p-MM Lagrangian proposed here, the shell (or the Drude) MM variables are treated as extended degrees of freedom along with the Kohn-Sham (KS) orbitals describing the QM wavefunction. The shell and the KS orbital degrees of freedom are then adiabatically decoupled from the nuclear degrees of freedom.

CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters.

We report here the development of hybrid quantum mechanics/molecular mechanics (QM/MM) interface between the plane-wave density functional theory based CPMD code and the empirical force-field based GULP code for modeling periodic solids and surfaces. The hybrid QM/MM interface is based on the electrostatic coupling between QM and MM regions. The interface is designed for carrying out full relaxation of all the QM and MM atoms during geometry optimizations and molecular dynamics simulations, including the boundary atoms.

A potential with low point charges for pure siliceous zeolites.

A modified CHARMM force-field (ZHB potential) with low point charges for silica was previously proposed by Zimmerman et al. (J. Chem.