Unlocking Brightness in CsPbCl Perovskite Nanocrystals: Screening Ligands and Metal Halides for Effective Deep Trap Passivation.

Despite the significant advances made in achieving green (CsPbBr)- and red (CsPbI)-emitting halide perovskite nanocrystals (NCs) with high quantum yields and colloidal stability through surface engineering, obtaining bright violet/blue-emitting CsPbCl NCs with long-term stability is still a grand challenge due to their defect sensitivity. In this work, we have screened the surface passivation of CsPbCl NCs using ligands with different functional groups (amine, sulfonic, and phosphonic acid) and metal halides (mono- and bivalent) with the aim of improving the emission yield and stability of CsPbCl NCs. This enabled us to find that phosphonic acids are the ligands that showed the highest efficiency as they occupy Cl vacancies and covalently bind to the Pb on the surface of NCs, together with the incorporation of bivalent metal chlorides that showed substantial enhancements in PLQY.

Dynamic Strain-Engineered Au-Ag Alloy Nano-Seed Network for Enhanced Electrochemical Oxygen Reduction and High-Performance Alkaline Membrane H Air Fuel Cells.

The sluggish oxygen reduction reaction (ORR) is the limiting cathodic reaction for the low-temperature H-Air fuel cell. To overcome the limitations of Pt-based nano-scale materials, this work explores the possibility of a simple Au-Ag alloy-based nanosystem for enhanced fuel cell activity by exploiting their substantial electrocatalytic activity, stability, and durability toward ORR in an alkaline medium. This work further demonstrates how the ORR activity of this simple nanosystem can be further tuned by formulating an Au-Ag nanoalloy and manipulating their surface-ligand chemistry to generate a porous aggregated network structure with enriched crystal defects.

Identification of phytochemicals from genus as estrogen receptor-α inhibitors through molecular docking, molecular dynamic simulation and DFT calculations.

Breast cancer is among the most prevalent causes of death in women worldwide. About 70-75% of these cancers are hormone-dependent, expressing estrogen receptors (ERs), mainly ER-, making it an essential target for managing breast cancer. genus has been traditionally used worldwide for its diverse biological activities, including antidiabetic, anti-inflammatory, antioxidant, etc.

Tuning Electronic and Optical Properties of 2D/3D Interfaces of Hybrid Perovskites through Interfacial Charge Transfer: Prediction of Higher-Efficiency Interface Solar Cells Using Hybrid-DFT Methods.

The 2D/3D or 2D/quasi-2D composite mixed-dimensional construction of hybrid perovskite interfaces is gaining increasing attention due to their enhanced stability toward degradation without compromising the corresponding solar cell efficiency. Much of this is due to the interfacial charge transfer and its consequences on the electronic and optical response of the composite system, which are instrumental in the context of stability and efficiency. In this work, we have considered a case study of an experimentally motivated 2D/quasi-2D interface constructed based on Ruddlesden-Popper phases of (A43)PbI (2D phase) and (A43)MAPbI (quasi-2D phase) hybrid perovskites to envisage the unique tuning of electronic and optical properties through the associated charge transfer using density functional theory calculations based on both generalized gradient approximation as well as hybrid functionals, including corrections for nonlocal exchange obtained from Hartree-Fock.

Crossover of Frenkel and Wannier-Mott Excitons Through Halide Composition Tuning in Mixed Halide Perovskites.

Using first-principles GW (G is one-electron Green's function and W is the dynamical screening Coloumb potential) coupled Bethe-Salpeter equation (BSE) calculations with spin-orbit coupling, exceptionally strong excitonic effects are identified in several bismuth-based vacancy-ordered mixed halide double perovskites. These perovskites are thermodynamically stable with negative formation energy. For CsBiX (X = Cl,Br,I) double perovskites, both the bandgap and excitonic binding energy decrease as the size of the halogen atom increases.

Influence of CTAB Reverse Micellar Confinement on the Tetrahedral Structure of Liquid Water.

The effect of confinement on the tetrahedral ordering of liquid water plays a vital role in controlling their microscopic structure and dynamics as well as their spectroscopic properties. In this article, we have performed the classical molecular dynamics simulations of four different CTAB/water/chloroform reverse micelles with varied water content to study how the tetrahedral ordering of nanoscale water inside reverse micellar confinement influences the microscopic dynamics and the structural relaxation of water···water hydrogen bonds and its impact on the low-frequency intermolecular vibrational bands. We have noticed from the results obtained from simulated trajectories the lowering trends of tetrahedral ordering of water pools in reverse micellar confinements as we move from bulk to confined and strictly confined environments.

Exciton-Polaron in a Quasi-One-Dimensional Chain of Hexyl-Diammonium-BiI Octahedra.

Lower-dimensional organic-inorganic hybrid perovskite materials promise to revolutionize the optoelectronics industry due to the tremendous possibilities of exotic control on excitonic properties driven via quantum confinement. Flexible organic cations acting as spacers and stabilizers enhance electron-phonon couplings, further amplifying the potential for modular light-matter interactions in these materials. Herein we unravel the nature of excitons in a quasi-1D chain of corner-sharing bismuth iodide octahedra with an intrinsic quantum well structure stabilized by a hexyl-diammonium cation.

Metal Nanoclusters for Interface Engineering and Improved Photovoltaic Performance in Organic Solar Cells.

Copper nanoclusters (Cu NCs), synthesized by a one-pot synthesis method, were theoretically shown to exhibit a dipole moment and cause work function modification on a surface as observed from Kelvin probe measurement. Here, Cu NCs were used as an interfacial modifier in organic solar cells (OSCs). The effective engineering of the electron transporting layer/active layer interface using Cu NCs resulted in improved photovoltaic performance in fullerene and non-fullerene based OSCs.

The effect of immobilisation strategies on the ability of peptoids to reduce the adhesion of P. aeruginosa strains to contact lenses.

Aim: Previous studies have demonstrated that contact lenses coated with the antimicrobial cationic peptide Mel4, a derivative of melimine, can reduce the occurrence of keratitis. However, the antimicrobial activity of Mel4 weakened over time due to its susceptibility to proteolytic degradation. Oligo-N-substituted glycine peptoids such as TM5 and TM18 possess antimicrobial properties and are resistant to proteolytic breakdown.

Enhancing bone repair through improved angiogenesis and osteogenesis using mesoporous silica nanoparticle-loaded Konjac glucomannan-based interpenetrating network scaffolds.

We have fabricated and characterized novel bioactive nanocomposite interpenetrating polymer network (IPN) scaffolds to treat bone defects by loading mesoporous silica nanoparticles (MSNs) into blends of Konjac glucomannan, polyvinyl alcohol, and polycaprolactone. By loading MSNs, we developed a porous nanocomposite scaffold with mechanical strengths comparable to cancellous bone. In vitro cell culture studies proved the cytocompatibility of the nanocomposite scaffolds.

Correction: High-performance one-dimensional halide perovskite crossbar memristors and synapses for neuromorphic computing.

Correction for 'High-performance one-dimensional halide perovskite crossbar memristors and synapses for neuromorphic computing' by Sujaya Kumar Vishwanath , , 2024, , 2643-2656, https://doi.org/10.1039/D3MH02055J.

Quorum sensing inhibiting dihydropyrrol-2-ones embedded polymer/graphene oxide nanocomposite waterborne antimicrobial coatings.

With increasing antibiotic resistance and hospital acquired microbial infections, there has been a growing interest to explore alternate antimicrobial approaches. This is particularly challenging when aiming to protect surfaces over a large area to avoid contact mediated infection transmission. Quorum sensing (QS) inhibition has emerged as an alternate antimicrobial approach overcoming evolutionary stress driven resistance observed in antibiotic treatment.

Protecting Orthopaedic Implants from Infection: Antimicrobial Peptide Mel4 Is Non-Toxic to Bone Cells and Reduces Bacterial Colonisation When Bound to Plasma Ion-Implanted 3D-Printed PAEK Polymers.

Even with the best infection control protocols in place, the risk of a hospital-acquired infection of the surface of an implanted device remains significant. A bacterial biofilm can form and has the potential to escape the host immune system and develop resistance to conventional antibiotics, ultimately causing the implant to fail, seriously impacting patient well-being. Here, we demonstrate a 4 log reduction in the infection rate by the common pathogen of 3D-printed polyaryl ether ketone (PAEK) polymeric surfaces by covalently binding the antimicrobial peptide Mel4 to the surface using plasma immersion ion implantation (PIII) treatment.

High-performance one-dimensional halide perovskite crossbar memristors and synapses for neuromorphic computing.

Despite impressive demonstrations of memristive behavior with halide perovskites, no clear pathway for material and device design exists for their applications in neuromorphic computing. Present approaches are limited to single element structures, fall behind in terms of switching reliability and scalability, and fail to map out the analog programming window of such devices. Here, we systematically design and evaluate robust pyridinium-templated one-dimensional halide perovskites as crossbar memristive materials for artificial neural networks.

Effect of pre-intercalation on Li-ion diffusion mapped by topochemical single-crystal transformation and operando investigation.

Limitations in electrochemical performance as well as supply chain challenges have rendered positive electrode materials a critical bottleneck for Li-ion batteries. State-of-the-art Li-ion batteries fall short of accessing theoretical capacities. As such, there is intense interest in the design of strategies that enable the more effective utilization of active intercalation materials.

Catching an Oxo Vanadate Porous Acetylacetonate Covalent Adaptive Catalytic Network that Renders Mustard-Gas Simulant Harmless.

In this work, we illustrated the design and development of a metal-coordinated porous organic polymer () namely a post-synthetic metalation strategy to incorporate oxo-vanadium sites in a pristine polymer () having acetylacetonate (acac) as anchoring moiety. The as-synthesized exhibited highly robust and porous framework, which has been utilized for thioanisole (TA) oxidation to its corresponding sulfoxide. The catalyst demonstrated notable stability and recyclability by maintaining its catalytic activity over multiple reaction cycles without any significant loss in activity.

Improved Alcohol Oxidation through Combined Effects of Tensile Lattice Strain and Twin Defects in Core-Shell Electrocatalysts.

The direct alcohol fuel cells (DAFCs) rely on alcohol oxidation reactions (AORs) to produce electricity, which require catalysts with optimized electronic structure to accelerate the sluggish AORs. Herein, an epitaxial growth of Pd layer onto the pentatwinned Au@Ag core-shell nanorods (NRs) is reported to synthesize highly strained Au@AgPd core-shell NRs. The tensile strain in the AgPd shell of the Au@AgPd nanorods (NRs) arises not only from the core-shell lattice mismatch but also from twinning and lattice distortion occurring at the five twinned boundaries present in the structure.

The activity of antimicrobial peptoids against multidrug-resistant ocular pathogens.

Background: Ocular infections caused by antibiotic-resistant pathogens can result in partial or complete vision loss. The development of pan-resistant microbial strains poses a significant challenge for clinicians as there are limited antimicrobial options available. Synthetic peptoids, which are sequence-specific oligo-N-substituted glycines, offer potential as alternative antimicrobial agents to target multidrug-resistant bacteria.

Colloidal Aziridinium Lead Bromide Quantum Dots.

The compositional engineering of lead-halide perovskite nanocrystals (NCs) via the A-site cation represents a lever to fine-tune their structural and electronic properties. However, the presently available chemical space remains minimal since, thus far, only three A-site cations have been reported to favor the formation of stable lead-halide perovskite NCs, i.e.

Incorporation of Bimetallic Sulfide with Carbon Nitride for Advanced Na-Ion Batteries.

Sodium-ion batteries (SIBs) have received tremendous attention owing to their low cost, high working voltages, and energy density. However, the design and development of highly efficient SIBs represent a great challenge. Here, a unique and reliable approach is reported to prepare carbon nitride (CN) hybridized with nickel iron sulfide (NFCN) using simple reaction between Ni-Fe layered double hydroxide and dithiooxamide.

Micro-Solvation of Propofol in Propylene Glycol-Water Binary Mixtures: Molecular Dynamics Simulation Studies.

The water microstructure around propofol plays a crucial role in controlling their solubility in the binary mixture. The unusual nature of such a water microstructure can influence both translational and reorientational dynamics, as well as the water hydrogen bond network near propofol. We have carried out all-atom molecular dynamics simulations of five different compositions of the propylene glycol (PG)/water binary mixture containing propofol (PFL) molecules to investigate the differential behavior of water microsolvation shells around propofol, which is likely to control the propofol solubility.

Combing of picogram level DNA equivalent to genomic DNA present in single human cell by self propelled droplet motion over a stable gradient surface.

DNA combing is a powerful technique for studying replication profile, fork-directionality and fork velocity. At present, there is requirement of a methodology to comb DNA present in a single human cell for studying replication dynamics at early embryonic stage. In our study, a surface having dual characteristics i.