Lattice Modulation on Singlet-Triplet Splitting of Silver Cluster Boosting Near-Unity Photoluminescence Quantum Yield.

Developing thermally activated delayed fluorescence (TADF)-active silver clusters with near-unity quantum efficiency is of practical importance in cutting-edge optoelectronic devices, but remains a tremendous challenge due to the difficulty of de novo synthesis and uncertainty of properties. Herein, we demonstrate a lattice modulation on parent TADF- active silver cluster, achieving TADF-driven photoluminescence quantum yield (PLQY) from 12 % to near-unity. Systematic experimental and calculated results reveal that the lattice modulation effectively lowers the singlet-triplet splitting (ΔE) from 718 to 549 cm, thereby facilitating thermally activated reverse intersystem crossing: T→S, leading to extremely efficient TADF by surpassing both phosphorescence and non-radiative decay, thus boosting the near-unity PLQY.

Computational Investigation of Meso-Substituted, Heavy Atom-Free BODIPY Derivatives as Photosensitizers: Insights From TDDFT and Dynamics Studies.

This study investigates the structural and electronic properties of BODIPY (BDP) derivatives featuring meso-substituted donors arranged orthogonally, leveraging Time-Dependent Density Functional Theory (TD-DFT). These deriva-tives, selected based on experimental evidence of their quantum yield towards singlet oxygen generation, exhibit intricate excited-state dynamics, transitioning from fluorescence to intersystem crossing (ISC), thereby presenting a promising avenue for applications in photodynamic therapy. Emphasizing heavy-atom-free organic triplet photosensitizers, with BDP dyes highlighted for their exceptional adaptability in photophysical characteristics, our analysis contributes to a deeper understanding of the fundamental design principles governing such photosensitizers.

Rh(III)-Catalyzed Chemoselective [4 + 2] Annulations for the Synthesis of [1,3]Oxazinoindolones: A Combined Experimental and Computational Study.

The interaction of -alkoxy-1-indole-1-carboxamides with transition metals leads to indole-fused heterocyclic scaffolds through directing group leaving/migration, [3 + 2], N-C2 [4 + 1], and [4 + 2] annulations. However, the corresponding O-C2 [4 + 2] annulation reactions have never been reported. Herein, we report the chemoselective annulation of -alkoxy-1-indole-1-carboxamides catalyzed by Rh(III), affording [1,3]oxazinoindolones through a hitherto unknown reaction pathway.

Microplastics and heavy metal contamination along a land-use gradient in a Himalayan foothill river: Prevalence and controlling factors.

The co-occurrence of microplastics (MPs) and heavy metals in aquatic systems has raised significant concerns, yet their relationship in freshwater ecosystems remains poorly understood. This study aims to evaluate the prevalence of MPs and factors controlling their distribution in both water and sediment in the Markanda River, Northwest India. MPs were extracted from sediment and water samples using density separation and classified through fluorescence microscopy and Raman spectroscopy.

Atmospheric deposition of microplastics in an urban conglomerate near to the foothills of Indian Himalayas: Investigating the quantity, chemical character, possible sources and transport mechanisms.

The global apprehension regarding the ubiquitous presence of microplastics (MPs) and their associated health risks underscore a significant challenge. However, our understanding on the occurrence and characteristics of this emerging class of pollutants in the different environmental compartments remains limited. For instance, despite housing approximately 20-25% of the global population, the evidence of the atmospheric MPs in Indian Subcontinent is exceedingly rare.

Evolution of biosynthetic human insulin and its analogues for diabetes management.

Hormones play a crucial role in maintaining the normal human physiology. By acting as chemical messengers that facilitate the communication between different organs, tissues and cells of the body hormones assist in responding appropriately to external and internal stimuli that trigger growth, development and metabolic activities of the body. Any abnormalities in the hormonal composition and balance can lead to devastating health consequences.

Structure of small yttrium monoxide clusters, chemical bonding, and photoionization: threshold photoionization and density functional theory investigations.

The photoionization (PI) spectra of small gas-phase yttrium monoxide clusters, YO ( = 1-8), are investigated, and the adiabatic ionization energies are determined. The stable structures are obtained from density functional theory (DFT) calculations. The ground state structures are further confirmed by the CCSD(T) method.

Two-Photon-Responsive "TICT + AIE" Active Naphthyridine-BF Photoremovable Protecting Group: Application for Specific Staining and Killing of Cancer Cells.

The combined effects of twisted intramolecular charge transfer (TICT) and aggregation-induced emission (AIE) phenomena have demonstrated a significant influence on excited-state chemistry. These combined TICT and AIE features have been extensively utilized to enhance photodynamic and photothermal therapy. Herein, we demonstrated the synergistic capabilities of TICT and AIE phenomena in the design of the photoremovable protecting group (PRPG), namely, NMe-Napy-BF.

Organic matter sources and distribution along land-use gradient in a Himalayan foothills River: Insights from molecular markers.

The analysis of hydrocarbon biomarkers in surface sediments along the Markanda River in the foothills of the Indian Himalayas was conducted to gain insights into the distribution and composition of organic matter (OM) within the sediments. This investigation is essential for comprehending how anthropogenic changes are influencing the OM dynamics in river systems. The study involved identification and quantification of various compound groups such as n-alkanes, hopanes, steranes, polycyclic aromatic hydrocarbons (PAHs), linear alkyl benzenes (LABs) and phthalate esters along with their respective parametric ratios.

Casting Machines in Dentistry - A Review Part I.

Dental casting machine is an electrical device used to extrude molten materials to fabricate dental prostheses such as crowns, bridges, intracoronal and extracoronal restorations, and removable partial dentures. The casting process basically include melting and casting. Firstly, the solid material is heated in a crucible in temperature-controlled conditions to melt the material to its smelled form.

Energetic and Spectroscopic Properties of Astrophysically Relevant MgCH Radicals Using High-Level Ab Initio Calculations.

Considering the importance of magnesium-bearing hydrocarbon molecules (MgCH; = 2, 4, and 6) in the carbon-rich circumstellar envelopes (e.g., IRC+10216), a total of 28 constitutional isomers of MgCH have been theoretically investigated using density functional theory (DFT) and coupled-cluster methods.

Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD-DFT Study on Phenothiazine Systems.

This study conducts a thorough theoretical investigation of Thermally Activated Delayed Fluorescence (TADF) in phenothiazine-based systems, examining ten molecular configurations recognized experimentally as TADF-active. Employing Time-Dependent Density Functional Theory (TD-DFT), our analysis spans the investigation of singlet-triplet energy gaps (ΔE), spin-orbit coupling, and excitation characteristics using Multiwfn. This approach not only validates the adherence to El Sayed's rule across these systems but also provides a detailed understanding of charge transfer dynamics, as visualized through heat maps.

Occurrence, distribution and sources of petroleum contamination in reef-associated sediments of the Gulf of Mannar, India.

The distribution of saturated hydrocarbons and polycyclic aromatic hydrocarbons (PAHs) was assessed in superficial sediment samples collected from Mandapam island groups, Gulf of Mannar, India. The hydrocarbon distribution pattern and the n-alkane indices (e.g.

Utility of late gadolinium enhancement on magnetic resonance imaging in hypertrophic cardiomyopathy patients in an Indian cohort.

This prospective observational study sought to correlate segmental late gadolinium enhancement (LGE) seen in cardiac magnetic resonance imaging with occurrence of ventricular arrhythmias (VAs) in patients with hypertrophic cardiomyopathy. LGE was assessed in a 17-segmental model of heart. Of 57 patients, VAs were present in 26.

Investigating the impact of climate change on the lake ecosystem during the late Holocene using a sedimentary record from the southern Arabian Desert, Yemen.

Lake systems respond physically, chemically, and biologically to hydro-climatic change and variability, and these responses are documented in the sediments. Individual proxies and lacustrine environments may respond to climate variations in a nonlinear way, making it difficult to determine the direction and extent of a climatic shift. Here we investigate the response of lake ecosystem to climatic and environmental changes using a suite of paleo-proxies including ostracods, chironomids, and n-alkanes distribution from paleolake 'Gayal el Bazal (Yemen)'.

Nanoclusters and nanoalloys of group 13 elements (B, Al, and Ga): benchmarking of methods and analysis of their structures and energies.

We investigated the structural and energetic properties of nanoclusters and nanoalloys composed of group 13 elements (B, Al, and Ga) up to a cluster size of 12. We conducted a comprehensive benchmark analysis of density functional and post-Hartree-Fock methods to identify efficient and accurate approaches for studying these systems using our benchmark dataset () consisting of sixteen dimers and trimers. We compared different density functionals and post-Hartree-Fock methods using bond length and binding energy as parameters.

Spatial distribution and characteristics of microplastics and associated contaminants from mid-altitude lake in NW Himalaya.

Despite the worldwide concern over the impact of microplastics (MPs) and associated organic contaminants, the information regarding the occurrence and characteristics of these emerging class of pollutants is limited in freshwater environment. We present data on the distribution and concentration levels of MPs and phthalate esters (PAEs) from Rewalsar Lake, a shallow eutrophic lake in Northwest Himalaya. The MPs were identified in all samples, with concentration of 13-238 particles L and 750 to 3020 particles kg dry weight (dw) in surface water and sediments respectively.

Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters.

In light of the recent surge in computational studies of gold thiolate clusters, we present a comparison of popular density functionals (DFAs) and three-part corrected methods (3c-methods) on their performance by taking a data set named as consisting of 18 isomers of Au(SCH) ( ≤ = 1-3). We have compared the efficiency and accuracy of the DFAs and 3c-methods in geometry optimization with RI-SCS-MP2 as the reference method. Similarly, the performance for accurate and efficient energy evaluation was compared with DLPNO-CCSD(T) as the reference method.

Strategies To Modify the Surface and Bulk Properties of 3D-Printed Solid Scaffolds for Tissue Engineering Applications.

3D printing is one of the effective scaffold fabrication techniques that emerged in the 21st century that has the potential to revolutionize the field of tissue engineering. The solid scaffolds developed by 3D printing are still one of the most sought-after approaches for developing hard-tissue regeneration and repair. However, applications of these solid scaffolds get limited due to their poor surface and bulk properties, which play a significant role in tissue integration, loadbearing, antimicrobial/antifouling properties, and others.

Plant leaf proteins for food applications: Opportunities and challenges.

Plant-based proteins are gaining a lot of attention for their health benefits and are considered as an alternative to animal proteins for developing sustainable food systems. Against the backdrop, ensuring a healthy diet supplemented with good quality protein will be a massive responsibility of governments across the globe. Increasing the yield of food crops has its limitations, including low acceptance of genetically modified crops, land availability for cultivation, and the need for large quantities of agrochemicals.

Insights into the Active Catalyst Formation from Dinuclear Palladium Acetate in Pd-Catalyzed Coupling Reactions: A DFT Study.

We studied the steps in the formation of active palladium catalyst species from palladium acetate dimer employing density functional theory calculations. We explored the possible pathways with an automated reaction search and studied the kinetics with stochastic simulation analysis. The dimeric form of palladium acetate is considered a resting state of the catalyst.

Planar pentacoordinate carbon in [XCH] (X = Be and Mg) and its derivatives.

The planar pentacoordinate carbon (ppC) atom is theoretically established here in [XCH] and [XSiCH], where X = Be and Mg, using density functional theory. Inclusion compounds with alkali and alkaline earth metal ions are identified with the monomer units of tricyclic CH and SiCH isomers with a planar tetracoordinate carbon (ptC) atom. While all alkali and some alkaline earth metals (Ca, Sr, and Ba) stabilize the ptC isomer in both cases, Be and Mg ions form a bond directly with the ptC atom, thus making it a ppC atom.