Isomerization of Covalent Organic Frameworks for Efficiently Activating Molecular Oxygen and Promoting Hydrogen Peroxide Photosynthesis.

Constitutional-isomerized covalent organic frameworks (COFs), constructed by swapping monomers around imine bonds, have attracted attention for their distinct optoelectronic properties, which significantly impact photocatalytic performance. However, limited research has delved into the inherent relationship between isomerization and the enhancement of HO photosynthesis. Herein, a pair of isomeric COFs linked by imine bonds (PB-PT-COF and PT-PB-COF) is synthesized, and it is proved that isomeric COFs exhibit different rate-determining steps in the generation process of HO, resulting in a twofold increase in photocatalytic efficiency.

Porphyrin photosensitizer molecules as effective medicine candidates for photodynamic therapy: electronic structure information aided design.

Traditional photosensitizers (PS) in photodynamic therapy (PDT) have restricted tissue penetrability of light and a lack of selectivity for tumor cells, which diminishes the efficiency of PDT. Our aim is to effectively screen porphyrin-based PS medication through computational simulations of large-scale design and screening of PDT candidates a precise description of the state of the light-stimulated PS molecule. Perylene-diimide (PDI) shows an absorption band in the near-infrared region (NIR) and a great photostability.

Molecular docking and DFT study of antiproliferative ribofuranose nucleoside derivatives targeting EGFR and VEGFR2in cancer cells.

Antimetabolites are the most effective chemotherapeutics for treating cancer. They have exerted their anticancer effects by interfering with DNA synthesis. Recently, interest in modified nucleoside analogues has grown due to their superior efficiency.

Regulating Planarized Intramolecular Charge Transfer for Efficient Single-Phase White-Light Emission in Undoped Metal-Organic Framework Nanocrystals.

The technology of combining multiple emission centers to exploit white-light-emitting (WLE) materials by taking advantage of porous metal-organic frameworks (MOFs) is mature, but preparing undoped WLE MOFs remains a challenge. Herein, a pressure-treated strategy is reported to achieve efficient white photoluminescence (PL) in undoped [Zn(Tdc)(py)] nanocrystals (NCs) at ambient conditions, where the Commission International del'Eclairage coordinates and color temperature reach (0.31, 0.

Regulating Second Coordination Shell of Ce Atom Site and Reshaping of Carrier Enable Single-Atom Nanozyme to Efficiently Express Oxidase-like Activity.

Single-atom nanozymes (SANs) are considered to be ideal substitutes for natural enzymes due to their high atom utilization. This work reported a strategy to manipulate the second coordination shell of the Ce atom and reshape the carbon carrier to improve the oxidase-like activity of SANs. Internally, S atoms were symmetrically embedded into the second coordination layer to form a Ce-NS-C structure, which reduced the energy barrier for O reduction, promoted the electron transfer from the Ce atom to O atoms, and enhanced the interaction between the d orbital of the Ce atom and p orbital of O atoms.

A Thorough Examination of the Variables Affecting the Quantum Efficiency of Radiative Decay of Trichlorotriphenylmethyl Radicals.

Fluorescence quantum efficiency is determined by the competition between radiation and nonradiation processes of the excited states. Understanding the factors affecting the radiation and nonradiative decay rates is of great significance for the design of luminescent materials. The excitation state deactivation mechanisms of singlet and triplet states have been extensively studied, providing a comprehensive understanding of the processes involved in the relaxation of these states.

Superior Superconducting Properties Realized in Quaternary La-Y-Ce Hydrides at Moderate Pressures.

The recent revolution in the superconductivity field stems from hydride superconductors. Multicomponent hydrides provide a crucial platform for tracking high-temperature superconductors. Besides high superconducting transition temperature (), achieving both giant upper critical magnetic field [(0)] and high critical current density [(0)] is also key to the latent potential of the application for hydride superconductors.

Theory-Guided Experimental Design of Covalent Triazine Frameworks for Efficient Photocatalytic Hydrogen Production.

The high crystalline covalent triazine framework-1 (CTF-1), composed of alternating triazine and phenylene, has emerged as an efficient photocatalyst for solar-driven hydrogen evolution reaction (HER). However, it is of great challenge to further improve photocatalytic HER performance via increasing crystallinity due to its near-perfect crystallization. Herein, an alternative strategy of scaffold functionalization is employed to optimize the energy band structure of crystalline CTF-1 for boosting hydrogen-evolving activity.

MD investigation on the differences in the dynamic interactions between the specific ligand azamulin and two CYP3A isoforms, 3A4 and 3A5.

The unmarked potential drug molecule azamulin has been found to be a specific inhibitor of CYP3A4 and CYP3A5 in recent years, but this molecule also shows different binding ability and affinity to the two CYP3A isoforms. In order to explore the microscopic mechanism, conventional molecular dynamics (MD) simulation methods were performed to study the dynamic interactions between two isoforms and azamulin. The simulation results show that the binding of the ligand leads to different structural properties of two CYP3A proteins.

Piezofluorochromism in Hierarchical Porous π-stacked Supermolecular Spring Frameworks from Aromatic Chiral Cages.

Piezochromic materials that exhibit pressure-dependent luminescence variations are attracting interest with wide potential applications in mechanical sensors, anticounterfeiting and storage devices. Crystalline porous materials (CPMs) have been widely studied in piezochromism for highly tunable luminescence. Nevertheless, reversible and high-contrast emission response with a wide pressure range is still challenging.

Density Functional Calculation and Evaluation of the Spectroscopic Properties and Luminescent Material Application Potential of the N-Heterocyclic Platinum(II) Tetracarbene Complexes.

A series of reported Pt(II) carbene complexes possibly have the ability to serve as the new generation of blue emitters in luminescent devices because of their narrow emission spectra, high photoluminescence quantum yields (PLQYs), and rigid molecular skeleton. However, the combination of all carbene ligands with different multidentate structures will affect the overall planarity and horizontal dipole ratio to varying degrees, but the specific extent of this effect has not previously been analyzed in detail. In this work, density functional computation is used to study a class of platinum tetracarbene bidentate complexes with similar absorption and emission band characteristics, which is the main reason for the remarkable difference in quantum efficiency due to subtle differences in electronic states caused by different ligands.

Solvent-Promoted Catalyst-Free Recycling of Waste Polyester and Polycarbonate Materials.

Polymeric materials are indispensable in our daily lives. However, the generation of vast amounts of waste polymers poses significant environmental and ecological challenges. Instead of resorting to landfilling or incineration, strategies for polymer recycling offer a promising approach to mitigate environmental pollution.

Synergistic Integration of Amorphous Cobalt Phosphide with a Conductive Channel for Highly Efficient Electrocatalytic Nitrate Reduction to Ammonia.

Electrocatalytic nitrate reduction to ammonia (NORR) is regarded as a viable alternative reaction to "Haber Bosch" process. Nevertheless, it remains a major challenge to explore economical and efficient electrocatalysts that deliver high NH yield rates and Faraday efficiencies (FE). Here, it demonstrates the fabrication of a 3D core-shell structured Co-carbon nanofibers (CNF)/ZIF-CoP for NORR application.

Differences of Atomic-Level Interactions between Midazolam and Two CYP Isoforms 3A4 and 3A5.

CYP 3A4 and CYP 3A5 are two important members of the human cytochrome P450 family. Although their overall structures are similar, the local structures of the active site are different, which directly leads to obvious individual differences in drug metabolic efficacy and toxicity. In this work, midazolam (MDZ) was selected as the probe substrate, and its interaction with two proteins, CYP 3A4 and CYP 3A5, was studied by molecular dynamics simulation (MD) along with the calculation of the binding free energy.

Investigating the influence of substituent groups in TTM based radicals for the excitation process: a theoretical study.

Tri-(2,4,6-trichlorophenyl)methyl (TTM) based radicals can be promising in providing relatively high fluorescence quantum efficiency. In this study, we have evaluated the photoluminescence properties of a series of TTM-based radicals by means of DFT and TD-DFT methods. The optimized structures of the ground states (D) and the first excited states (D) of all the radicals are calculated and the computed emission bands are comparable with previous experimental results.

Dynamic Metastable Characteristics of Carbon Cages Embedded with ErC.

Novel endohedral metallofullerenes (EMFs), namely, ErC@C(5)-C, ErC@C(6)-C, ErC@C(15)-C, ErC@C(9)-C, ErC@C(15)-C, and ErC@C(32)-C, had been experimentally synthesized, and the unique structures and many fascinating properties had also been widely explored. Nevertheless, the position of the Er atoms inside the cage shows a severe disorder within the stable EMF monomer, which is difficult to understand and explain from the experimental point of view. In this work, based on the density functional theoretical calculations, the ErC@C(6)-C has 73 directional isomers and 2 Er atoms that are far beyond from Er-Er single bonding and tend to be close to the cage side (marked as "shell"), and the core (ErC units) takes on a butterfly shape as generally revealed.

Mo Single-Atom Nanozyme Anchored to the 2D N-Doped Carbon Film: Catalytic Mechanism, Visual Monitoring of Choline, and Evaluation of Intracellular ROS Generation.

Single-atom nanozymes (SANs) have attracted great attention in constructing devices for instant biosensing due to their excellent stability and atom utilization. Here, Mo atoms were immobilized in 2D nitrogen-doped carbon films by cascade-anchored one-pot pyrolysis to obtain Mo single-atom nanozyme (Mo-SAN) with high atomic loading (4.79 wt %) and peroxidase-like activity.

Improving CO photoconversion with ionic liquid and Co single atoms.

Photocatalytic CO conversion promises an ideal route to store solar energy into chemical bonds. However, sluggish electron kinetics and unfavorable product selectivity remain unresolved challenges. Here, an ionic liquid, 1-ethyl-3-methylimidazolium tetrafluoroborate, and borate-anchored Co single atoms were separately loaded on ultrathin g-CN nanosheets.

A Z-Scheme Heterojunctional Photocatalyst Engineered with Spatially Separated Dual Redox Sites for Selective CO Reduction with Water: Insight by In Situ µs-Transient Absorption Spectra.

Solar-driven CO reduction by water with a Z-scheme heterojunction affords an avenue to access energy storage and to alleviate greenhouse gas (GHG) emissions, yet the separation of charge carriers and the integrative regulation of water oxidation and CO activation sites remain challenging. Here, a BiVO /g-C N (BVO/CN) Z-scheme heterojunction as such a prototype is constructed by spatially separated dual sites with CoO clusters and imidazolium ionic liquids (IL) toward CO photoreduction. The optimized CoO -BVO/CN-IL delivers an ≈80-fold CO production rate without H evolution compared with urea-C N counterpart, together with nearly stoichiometric O gas produced.

Solvent stimuli-responsive off-on fluorescence induced by synergistic effect of doping and phase transformation for Te doped indium halide perovskite: Giving printable and colorless ink for information encryption and decryption.

Since traditional fluorescent materials are too easily observed by the eyes just under the UV light, off-on fluorescent materials are explored as the new generation of fluorescent labels. In the "off" state, such off-on fluorescent labels cannot be observed by naked eyes under either natural light or UV light. Only after a specific decryption treatment to make the fluorescent materials turning into the "on" state, the fluorescent labels can be observed under the UV light.

Interface Reversible Electric Field Regulated by Amphoteric Charged Protein-Based Coating Toward High-Rate and Robust Zn Anode.

Metallic interface engineering is a promising strategy to stabilize Zn anode via promoting Zn uniform deposition. However, strong interactions between the coating and Zn and sluggish transport of Zn lead to high anodic polarization. Here, we present a bio-inspired silk fibroin (SF) coating with amphoteric charges to construct an interface reversible electric field, which manipulates the transfer kinetics of Zn and reduces anodic polarization.

Maximized Green Photoluminescence in Tb-Based Metal-Organic Framework via Pressure-Treated Engineering.

Lanthanide metal-organic frameworks are of great interest in the development of photoluminescence (PL) materials owing to their structural tunability and intrinsic features of lanthanide elements. However, there exists some limitations arising from poor matching with metal ions, thereby exhibiting a weak ligand-to-metal energy transfer (LMET) process. Here we demonstrate a pressure-treated strategy for achieving high PL performance in green-emitting Tb(BTC)(H O) .

Novel quadrilateral-pore 2D-COFs as visible-light driven catalysts evaluated by the descriptor of integrated p-orbital population.

In the past few decades, strategies for designing new two-dimensional covalent organic framework (2D-COF) structures have been limited to the shape of positive hexagonal pores, and the underlying relationship between their structure and electronic properties still remains unclear. Herein, novel 2D-COFs with C, N and H elements confined to the quadrilateral-pore skeleton based on first-principles calculations and the topological assembly of different benzene-based building blocks were designed and studied. These 2D-COFs enriched the topology types and can offer an ideal platform for band engineering aimed at spontaneously driving the hydrogen evolution reaction (HER) under visible light irradiation.

Refine the evaluation of photophysical properties of organometallic chromophores under confined molecular crystal conditions.

Many impressive results have been achieved in the researches and developments of luminescent chromophore materials by combining experimental synthesis and characterization with the cooperative theoretical calculation. However, the existing theoretical studies are usually based on the intrinsic properties of isolated molecules and extend their properties to the whole molecular material directly, which will lead to the persistence of errors and affect the computational design of molecular materials with different morphology. Therefore, the study of multimolecular systems needs to further consider the environmental effects on molecules.